Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224538/Gau-24560.inp" -scrdir="/scratch/7224538/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 24566. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-ss-r006.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 -1.70027 2.19502 1.29786 6 -2.15263 1.35616 0.75649 1 -2.5905 0.67257 1.49134 1 -2.95281 1.75274 0.1217 6 -1.09795 0.65081 -0.09242 1 -0.68171 1.35449 -0.82514 6 0.0381 0.04636 0.74282 1 -0.37932 -0.71092 1.41651 1 0.48057 0.83025 1.36867 6 1.1437 -0.60715 -0.08215 1 0.71411 -1.26954 -0.83867 6 2.19663 -1.32903 0.74704 1 1.72991 -2.1585 1.28986 1 2.65474 -0.64919 1.47225 1 2.98256 -1.73884 0.10405 8 -1.67427 -0.32347 -0.98478 8 -2.24379 -1.40633 -0.17955 1 -3.16856 -1.36992 -0.48137 8 1.80276 0.40806 -0.94459 8 2.38332 1.37035 -0.24706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0961 estimate D2E/DX2 ! ! R2 R(2,3) 1.095 estimate D2E/DX2 ! ! R3 R(2,4) 1.0957 estimate D2E/DX2 ! ! R4 R(2,5) 1.5266 estimate D2E/DX2 ! ! R5 R(5,6) 1.0979 estimate D2E/DX2 ! ! R6 R(5,7) 1.5341 estimate D2E/DX2 ! ! R7 R(5,16) 1.4414 estimate D2E/DX2 ! ! R8 R(7,8) 1.0962 estimate D2E/DX2 ! ! R9 R(7,9) 1.0963 estimate D2E/DX2 ! ! R10 R(7,10) 1.5264 estimate D2E/DX2 ! ! R11 R(10,11) 1.0935 estimate D2E/DX2 ! ! R12 R(10,12) 1.5223 estimate D2E/DX2 ! ! R13 R(10,19) 1.4862 estimate D2E/DX2 ! ! R14 R(12,13) 1.0957 estimate D2E/DX2 ! ! R15 R(12,14) 1.0945 estimate D2E/DX2 ! ! R16 R(12,15) 1.095 estimate D2E/DX2 ! ! R17 R(16,17) 1.4647 estimate D2E/DX2 ! ! R18 R(17,18) 0.9735 estimate D2E/DX2 ! ! R19 R(19,20) 1.3227 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.14 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.0928 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.0679 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.8282 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.1614 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.4636 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.689 estimate D2E/DX2 ! ! A8 A(2,5,7) 113.0101 estimate D2E/DX2 ! ! A9 A(2,5,16) 112.354 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.5812 estimate D2E/DX2 ! ! A11 A(6,5,16) 99.8832 estimate D2E/DX2 ! ! A12 A(7,5,16) 111.5196 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.9544 estimate D2E/DX2 ! ! A14 A(5,7,9) 109.1439 estimate D2E/DX2 ! ! A15 A(5,7,10) 114.2547 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.266 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.192 estimate D2E/DX2 ! ! A18 A(9,7,10) 108.8028 estimate D2E/DX2 ! ! A19 A(7,10,11) 110.4087 estimate D2E/DX2 ! ! A20 A(7,10,12) 114.181 estimate D2E/DX2 ! ! A21 A(7,10,19) 110.0215 estimate D2E/DX2 ! ! A22 A(11,10,12) 111.1824 estimate D2E/DX2 ! ! A23 A(11,10,19) 100.7505 estimate D2E/DX2 ! ! A24 A(12,10,19) 109.4686 estimate D2E/DX2 ! ! A25 A(10,12,13) 109.5253 estimate D2E/DX2 ! ! A26 A(10,12,14) 110.8464 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.736 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.6787 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.2589 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.7306 estimate D2E/DX2 ! ! A31 A(5,16,17) 108.3508 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.8619 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.6792 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -60.6871 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 61.9075 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -170.8239 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 179.5215 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -57.8839 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 69.3847 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 58.6023 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -178.8031 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -51.5345 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 61.7074 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -55.1272 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -177.1747 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -175.638 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 67.5274 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -54.5201 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -65.9994 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 177.166 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 55.1186 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -66.3252 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 177.48 estimate D2E/DX2 ! ! D21 D(7,5,16,17) 61.7341 estimate D2E/DX2 ! ! D22 D(5,7,10,11) -47.9637 estimate D2E/DX2 ! ! D23 D(5,7,10,12) -174.0984 estimate D2E/DX2 ! ! D24 D(5,7,10,19) 62.3652 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 73.5752 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -52.5596 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -176.096 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -170.1977 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 63.6675 estimate D2E/DX2 ! ! D30 D(9,7,10,19) -59.8689 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 63.0947 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -56.8152 estimate D2E/DX2 ! ! D33 D(7,10,12,15) -177.584 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -62.6346 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 177.4555 estimate D2E/DX2 ! ! D36 D(11,10,12,15) 56.6867 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -173.0711 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 67.019 estimate D2E/DX2 ! ! D39 D(19,10,12,15) -53.7499 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 61.7316 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 178.2804 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -64.5121 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 121.7858 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 -1.700268 2.195018 1.297860 2 6 0 -2.152634 1.356164 0.756485 3 1 0 -2.590495 0.672572 1.491341 4 1 0 -2.952808 1.752735 0.121700 5 6 0 -1.097949 0.650812 -0.092419 6 1 0 -0.681713 1.354487 -0.825137 7 6 0 0.038099 0.046359 0.742822 8 1 0 -0.379315 -0.710921 1.416512 9 1 0 0.480570 0.830249 1.368668 10 6 0 1.143702 -0.607147 -0.082148 11 1 0 0.714113 -1.269541 -0.838672 12 6 0 2.196632 -1.329027 0.747043 13 1 0 1.729913 -2.158503 1.289859 14 1 0 2.654741 -0.649188 1.472245 15 1 0 2.982564 -1.738840 0.104045 16 8 0 -1.674271 -0.323465 -0.984777 17 8 0 -2.243790 -1.406332 -0.179549 18 1 0 -3.168560 -1.369915 -0.481367 19 8 0 1.802761 0.408056 -0.944587 20 8 0 2.383321 1.370352 -0.247056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096083 0.000000 3 H 1.774199 1.095004 0.000000 4 H 1.774211 1.095673 1.781555 0.000000 5 C 2.163385 1.526604 2.176342 2.168083 0.000000 6 H 2.500213 2.159893 3.078072 2.492584 1.097855 7 C 2.818993 2.552467 2.803913 3.499005 1.534143 8 H 3.194288 2.802345 2.609400 3.790647 2.155835 9 H 2.573648 2.754109 3.077556 3.767492 2.158401 10 C 4.224301 3.927305 4.249444 4.732018 2.570519 11 H 4.732565 4.202034 4.485666 4.847966 2.743760 12 C 5.282814 5.111404 5.241847 6.033659 3.934301 13 H 5.542504 5.264175 5.169285 6.212105 4.218975 14 H 5.204423 5.257814 5.409243 6.248025 4.268589 15 H 6.231320 6.031168 6.228843 6.886222 4.732824 16 O 3.399098 2.466167 2.821829 2.677602 1.441411 17 O 3.930379 2.918193 2.689595 3.251640 2.356350 18 H 4.246207 3.161628 2.897842 3.187661 2.919255 19 O 4.526921 4.408821 5.030349 5.055746 3.033025 20 O 4.443258 4.645663 5.314863 5.362506 3.558215 6 7 8 9 10 6 H 0.000000 7 C 2.165138 0.000000 8 H 3.063061 1.096160 0.000000 9 H 2.537421 1.096334 1.765473 0.000000 10 C 2.780680 1.526435 2.139236 2.147258 0.000000 11 H 2.972211 2.165574 2.567780 3.055489 1.093454 12 C 4.237672 2.559486 2.732352 2.827324 1.522278 13 H 4.757126 2.832473 2.561323 3.240325 2.152383 14 H 4.519359 2.804043 3.035196 2.631821 2.168212 15 H 4.884565 3.502120 3.752521 3.802560 2.167213 16 O 1.956062 2.460402 2.755580 3.393096 2.972572 17 O 3.237127 2.857988 2.550936 3.849858 3.481851 18 H 3.704720 3.713103 3.437456 4.645374 4.397362 19 O 2.661318 2.468239 3.404167 2.697700 1.486202 20 O 3.119112 2.869300 3.838139 2.553965 2.339733 11 12 13 14 15 11 H 0.000000 12 C 2.171611 0.000000 13 H 2.520466 1.095676 0.000000 14 H 3.080781 1.094515 1.779495 0.000000 15 H 2.500965 1.095026 1.775220 1.779545 0.000000 16 O 2.573089 4.358239 4.486625 4.988326 4.987478 17 O 3.033537 4.536727 4.302933 5.224681 5.244594 18 H 3.900371 5.504176 5.268221 6.184406 6.189922 19 O 2.002674 2.456462 3.403716 2.772131 2.664719 20 O 3.178883 2.882661 3.904083 2.666122 3.185818 16 17 18 19 20 16 O 0.000000 17 O 1.464700 0.000000 18 H 1.892453 0.973458 0.000000 19 O 3.553377 4.500207 5.299980 0.000000 20 O 4.458397 5.396729 6.195752 1.322729 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 1.700268 -2.195018 1.297860 2 6 0 2.152634 -1.356164 0.756485 3 1 0 2.590495 -0.672572 1.491341 4 1 0 2.952808 -1.752735 0.121700 5 6 0 1.097949 -0.650812 -0.092419 6 1 0 0.681713 -1.354487 -0.825137 7 6 0 -0.038099 -0.046359 0.742822 8 1 0 0.379315 0.710921 1.416512 9 1 0 -0.480570 -0.830249 1.368668 10 6 0 -1.143702 0.607147 -0.082148 11 1 0 -0.714113 1.269541 -0.838672 12 6 0 -2.196632 1.329027 0.747043 13 1 0 -1.729913 2.158503 1.289859 14 1 0 -2.654741 0.649188 1.472245 15 1 0 -2.982564 1.738840 0.104045 16 8 0 1.674271 0.323465 -0.984777 17 8 0 2.243790 1.406332 -0.179549 18 1 0 3.168560 1.369915 -0.481367 19 8 0 -1.802761 -0.408056 -0.944587 20 8 0 -2.383321 -1.370352 -0.247056 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4575664 0.9597743 0.8383738 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 496.6222825367 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 = 496.6103258424 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) = -497.864966596 A.U. after 20 cycles NFock= 20 Conv=0.24D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36653 -19.32055 -19.31959 -19.31709 -10.35715 Alpha occ. eigenvalues -- -10.35405 -10.29808 -10.28986 -10.28706 -1.28658 Alpha occ. eigenvalues -- -1.22340 -1.02684 -0.98207 -0.88883 -0.85284 Alpha occ. eigenvalues -- -0.80041 -0.70829 -0.68804 -0.62329 -0.60767 Alpha occ. eigenvalues -- -0.59556 -0.58156 -0.57008 -0.54750 -0.53301 Alpha occ. eigenvalues -- -0.50663 -0.49563 -0.48700 -0.47751 -0.47309 Alpha occ. eigenvalues -- -0.44990 -0.44018 -0.42970 -0.40238 -0.36636 Alpha occ. eigenvalues -- -0.36462 -0.35722 Alpha virt. eigenvalues -- 0.02621 0.03475 0.03887 0.04187 0.05419 Alpha virt. eigenvalues -- 0.05505 0.05622 0.06499 0.06922 0.07856 Alpha virt. eigenvalues -- 0.08119 0.08494 0.10345 0.10631 0.11118 Alpha virt. eigenvalues -- 0.11401 0.12056 0.12523 0.13022 0.13290 Alpha virt. eigenvalues -- 0.13637 0.14022 0.14466 0.14722 0.15330 Alpha virt. eigenvalues -- 0.15841 0.16186 0.16518 0.16864 0.17374 Alpha virt. eigenvalues -- 0.18031 0.18790 0.19520 0.19906 0.20425 Alpha virt. eigenvalues -- 0.20847 0.21632 0.21853 0.22064 0.22884 Alpha virt. eigenvalues -- 0.23556 0.24265 0.24398 0.24517 0.25815 Alpha virt. eigenvalues -- 0.25909 0.26609 0.27224 0.27636 0.28645 Alpha virt. eigenvalues -- 0.28739 0.29053 0.29408 0.29466 0.29882 Alpha virt. eigenvalues -- 0.30459 0.30914 0.31209 0.32125 0.32619 Alpha virt. eigenvalues -- 0.33310 0.34299 0.34447 0.34885 0.35393 Alpha virt. eigenvalues -- 0.35766 0.36433 0.36767 0.37428 0.38163 Alpha virt. eigenvalues -- 0.38474 0.38846 0.38899 0.38981 0.39554 Alpha virt. eigenvalues -- 0.40149 0.40850 0.41409 0.41728 0.42040 Alpha virt. eigenvalues -- 0.42464 0.42885 0.43463 0.44061 0.44427 Alpha virt. eigenvalues -- 0.45019 0.45137 0.45941 0.46380 0.46997 Alpha virt. eigenvalues -- 0.47381 0.48099 0.48347 0.49085 0.49734 Alpha virt. eigenvalues -- 0.50113 0.51086 0.51517 0.51954 0.52558 Alpha virt. eigenvalues -- 0.53059 0.53488 0.53876 0.54303 0.55090 Alpha virt. eigenvalues -- 0.55716 0.56356 0.56784 0.57327 0.58180 Alpha virt. eigenvalues -- 0.58632 0.58964 0.59733 0.60210 0.61155 Alpha virt. eigenvalues -- 0.61439 0.63336 0.63891 0.64220 0.65388 Alpha virt. eigenvalues -- 0.65575 0.66746 0.68292 0.68498 0.69887 Alpha virt. eigenvalues -- 0.70291 0.71158 0.71595 0.72526 0.73952 Alpha virt. eigenvalues -- 0.74171 0.74601 0.74819 0.76019 0.76122 Alpha virt. eigenvalues -- 0.77054 0.77750 0.77979 0.78432 0.79049 Alpha virt. eigenvalues -- 0.79718 0.80363 0.81265 0.81802 0.82618 Alpha virt. eigenvalues -- 0.82698 0.83479 0.83836 0.84754 0.85695 Alpha virt. eigenvalues -- 0.85813 0.86490 0.87403 0.88021 0.88561 Alpha virt. eigenvalues -- 0.89253 0.89643 0.90840 0.91196 0.91840 Alpha virt. eigenvalues -- 0.91969 0.92673 0.92845 0.93634 0.93873 Alpha virt. eigenvalues -- 0.94970 0.95774 0.96355 0.96753 0.97162 Alpha virt. eigenvalues -- 0.98264 0.98780 0.99547 1.00673 1.01146 Alpha virt. eigenvalues -- 1.01508 1.01947 1.03151 1.03446 1.04055 Alpha virt. eigenvalues -- 1.05442 1.05688 1.06279 1.06372 1.06758 Alpha virt. eigenvalues -- 1.07049 1.08085 1.08962 1.09619 1.10734 Alpha virt. eigenvalues -- 1.11119 1.11559 1.13285 1.13407 1.14892 Alpha virt. eigenvalues -- 1.15165 1.15414 1.16163 1.16970 1.17536 Alpha virt. eigenvalues -- 1.18134 1.19139 1.19936 1.20485 1.21460 Alpha virt. eigenvalues -- 1.21718 1.22587 1.23181 1.23807 1.24813 Alpha virt. eigenvalues -- 1.25388 1.26872 1.28139 1.28857 1.29505 Alpha virt. eigenvalues -- 1.30267 1.30464 1.30975 1.32009 1.33400 Alpha virt. eigenvalues -- 1.34529 1.34649 1.35363 1.36568 1.37068 Alpha virt. eigenvalues -- 1.37492 1.38103 1.38590 1.39748 1.40745 Alpha virt. eigenvalues -- 1.42319 1.43076 1.44370 1.45256 1.45982 Alpha virt. eigenvalues -- 1.47127 1.47593 1.48085 1.49144 1.49409 Alpha virt. eigenvalues -- 1.50884 1.52050 1.52453 1.53810 1.54659 Alpha virt. eigenvalues -- 1.55408 1.56232 1.56708 1.57278 1.58122 Alpha virt. eigenvalues -- 1.58545 1.58941 1.59307 1.59882 1.61296 Alpha virt. eigenvalues -- 1.61473 1.62181 1.62605 1.62749 1.63475 Alpha virt. eigenvalues -- 1.64494 1.66087 1.67415 1.67821 1.68700 Alpha virt. eigenvalues -- 1.68872 1.70641 1.70821 1.71749 1.72088 Alpha virt. eigenvalues -- 1.73209 1.74325 1.74981 1.75344 1.75427 Alpha virt. eigenvalues -- 1.76010 1.77520 1.78321 1.79869 1.80411 Alpha virt. eigenvalues -- 1.80615 1.82072 1.83364 1.83925 1.84418 Alpha virt. eigenvalues -- 1.86344 1.86767 1.87329 1.88145 1.88910 Alpha virt. eigenvalues -- 1.90453 1.91032 1.91094 1.92054 1.93678 Alpha virt. eigenvalues -- 1.95318 1.96269 1.97086 1.97534 1.98169 Alpha virt. eigenvalues -- 1.98607 2.00168 2.02350 2.03602 2.05105 Alpha virt. eigenvalues -- 2.05952 2.06266 2.06916 2.08130 2.08332 Alpha virt. eigenvalues -- 2.09436 2.10750 2.11823 2.13147 2.13238 Alpha virt. eigenvalues -- 2.14440 2.15991 2.16451 2.17123 2.18297 Alpha virt. eigenvalues -- 2.19997 2.20244 2.20770 2.23010 2.24035 Alpha virt. eigenvalues -- 2.25064 2.25323 2.26198 2.26751 2.28669 Alpha virt. eigenvalues -- 2.29573 2.31379 2.32156 2.32681 2.34776 Alpha virt. eigenvalues -- 2.36332 2.36959 2.39649 2.41101 2.41898 Alpha virt. eigenvalues -- 2.44077 2.44531 2.44818 2.45682 2.46751 Alpha virt. eigenvalues -- 2.48773 2.49504 2.52238 2.55261 2.56040 Alpha virt. eigenvalues -- 2.56901 2.58349 2.61367 2.62571 2.63395 Alpha virt. eigenvalues -- 2.64934 2.66188 2.66837 2.69866 2.72136 Alpha virt. eigenvalues -- 2.72863 2.73822 2.74162 2.76923 2.78668 Alpha virt. eigenvalues -- 2.81086 2.81641 2.83324 2.86082 2.88444 Alpha virt. eigenvalues -- 2.90614 2.93470 2.94752 2.96083 2.98090 Alpha virt. eigenvalues -- 2.99550 3.01059 3.02322 3.05646 3.07549 Alpha virt. eigenvalues -- 3.09655 3.11447 3.13774 3.15580 3.18516 Alpha virt. eigenvalues -- 3.20045 3.23239 3.24264 3.24486 3.25775 Alpha virt. eigenvalues -- 3.28407 3.30598 3.32809 3.34243 3.35466 Alpha virt. eigenvalues -- 3.37033 3.39348 3.40645 3.42110 3.43424 Alpha virt. eigenvalues -- 3.44682 3.45033 3.45320 3.46490 3.47256 Alpha virt. eigenvalues -- 3.48054 3.48589 3.50138 3.50783 3.53859 Alpha virt. eigenvalues -- 3.54255 3.56775 3.57903 3.59059 3.60111 Alpha virt. eigenvalues -- 3.61941 3.63501 3.65019 3.65807 3.66386 Alpha virt. eigenvalues -- 3.68348 3.68956 3.70892 3.71707 3.73434 Alpha virt. eigenvalues -- 3.73547 3.74404 3.75939 3.78021 3.78818 Alpha virt. eigenvalues -- 3.79708 3.82043 3.82222 3.85992 3.86844 Alpha virt. eigenvalues -- 3.88048 3.89523 3.89971 3.91248 3.92654 Alpha virt. eigenvalues -- 3.93164 3.95470 3.97035 3.98426 3.99285 Alpha virt. eigenvalues -- 4.01043 4.02632 4.02786 4.02885 4.04530 Alpha virt. eigenvalues -- 4.06016 4.06654 4.07626 4.09009 4.10049 Alpha virt. eigenvalues -- 4.12338 4.12785 4.13636 4.15453 4.17203 Alpha virt. eigenvalues -- 4.19110 4.19864 4.20644 4.22956 4.24960 Alpha virt. eigenvalues -- 4.26386 4.28251 4.31470 4.32882 4.33216 Alpha virt. eigenvalues -- 4.36260 4.38175 4.39046 4.39589 4.41716 Alpha virt. eigenvalues -- 4.42689 4.44942 4.45655 4.46738 4.47787 Alpha virt. eigenvalues -- 4.48930 4.49987 4.52742 4.53921 4.54832 Alpha virt. eigenvalues -- 4.55579 4.58186 4.59431 4.60752 4.61244 Alpha virt. eigenvalues -- 4.61610 4.62379 4.63920 4.66577 4.67069 Alpha virt. eigenvalues -- 4.71881 4.71958 4.75858 4.77442 4.77970 Alpha virt. eigenvalues -- 4.79446 4.82223 4.83426 4.83995 4.86608 Alpha virt. eigenvalues -- 4.89150 4.91027 4.94300 4.96335 4.98179 Alpha virt. eigenvalues -- 4.99605 5.00343 5.01350 5.02665 5.02889 Alpha virt. eigenvalues -- 5.05280 5.05941 5.07140 5.08252 5.12542 Alpha virt. eigenvalues -- 5.13719 5.14039 5.14242 5.16027 5.18984 Alpha virt. eigenvalues -- 5.20214 5.20809 5.22269 5.23379 5.25245 Alpha virt. eigenvalues -- 5.27599 5.29522 5.30472 5.31306 5.33230 Alpha virt. eigenvalues -- 5.37414 5.39308 5.41481 5.43793 5.44488 Alpha virt. eigenvalues -- 5.48918 5.50773 5.51258 5.54156 5.56875 Alpha virt. eigenvalues -- 5.58471 5.59446 5.62586 5.64228 5.65941 Alpha virt. eigenvalues -- 5.72829 5.81147 5.82595 5.84440 5.84905 Alpha virt. eigenvalues -- 5.85852 5.89002 5.90799 5.93588 5.95554 Alpha virt. eigenvalues -- 5.98628 5.99574 6.01935 6.06372 6.09145 Alpha virt. eigenvalues -- 6.16131 6.19459 6.25756 6.27698 6.28091 Alpha virt. eigenvalues -- 6.30097 6.32447 6.36383 6.36510 6.38173 Alpha virt. eigenvalues -- 6.41705 6.47573 6.50783 6.51580 6.53453 Alpha virt. eigenvalues -- 6.54479 6.57998 6.59863 6.60951 6.64868 Alpha virt. eigenvalues -- 6.65845 6.68583 6.69544 6.73295 6.75003 Alpha virt. eigenvalues -- 6.79311 6.80368 6.81844 6.83188 6.87831 Alpha virt. eigenvalues -- 6.88656 6.92278 6.95339 6.97749 6.98863 Alpha virt. eigenvalues -- 7.00696 7.05175 7.10303 7.11335 7.13134 Alpha virt. eigenvalues -- 7.15171 7.20066 7.22171 7.26707 7.32025 Alpha virt. eigenvalues -- 7.35509 7.45025 7.48830 7.52047 7.69202 Alpha virt. eigenvalues -- 7.76614 7.83802 7.92169 8.10781 8.25453 Alpha virt. eigenvalues -- 8.30941 13.22336 14.81746 15.09433 15.31981 Alpha virt. eigenvalues -- 17.03997 17.40286 17.53549 18.16573 19.14382 Beta occ. eigenvalues -- -19.35764 -19.31959 -19.31709 -19.30368 -10.35749 Beta occ. eigenvalues -- -10.35407 -10.29789 -10.28965 -10.28706 -1.25772 Beta occ. eigenvalues -- -1.22338 -1.02660 -0.95510 -0.87971 -0.84603 Beta occ. eigenvalues -- -0.79961 -0.70578 -0.68146 -0.62156 -0.60221 Beta occ. eigenvalues -- -0.58177 -0.57002 -0.55120 -0.53405 -0.52791 Beta occ. eigenvalues -- -0.49650 -0.49117 -0.48143 -0.47308 -0.46424 Beta occ. eigenvalues -- -0.44206 -0.43414 -0.42399 -0.40175 -0.35874 Beta occ. eigenvalues -- -0.34608 Beta virt. eigenvalues -- -0.03182 0.02627 0.03496 0.03908 0.04196 Beta virt. eigenvalues -- 0.05443 0.05535 0.05646 0.06490 0.06948 Beta virt. eigenvalues -- 0.07860 0.08149 0.08543 0.10392 0.10717 Beta virt. eigenvalues -- 0.11163 0.11398 0.12084 0.12595 0.13040 Beta virt. eigenvalues -- 0.13370 0.13670 0.14099 0.14505 0.14766 Beta virt. eigenvalues -- 0.15352 0.16043 0.16271 0.16534 0.16880 Beta virt. eigenvalues -- 0.17557 0.18194 0.18909 0.19568 0.19962 Beta virt. eigenvalues -- 0.20444 0.20937 0.21691 0.21906 0.22197 Beta virt. eigenvalues -- 0.23040 0.24196 0.24265 0.24468 0.24663 Beta virt. eigenvalues -- 0.25873 0.26078 0.26648 0.27362 0.27788 Beta virt. eigenvalues -- 0.28669 0.28851 0.29127 0.29462 0.29674 Beta virt. eigenvalues -- 0.29948 0.30577 0.31007 0.31251 0.32164 Beta virt. eigenvalues -- 0.32630 0.33370 0.34308 0.34472 0.34925 Beta virt. eigenvalues -- 0.35417 0.35810 0.36438 0.36768 0.37439 Beta virt. eigenvalues -- 0.38205 0.38498 0.38871 0.38911 0.39001 Beta virt. eigenvalues -- 0.39645 0.40166 0.40897 0.41418 0.41764 Beta virt. eigenvalues -- 0.42096 0.42503 0.42888 0.43502 0.44103 Beta virt. eigenvalues -- 0.44442 0.45089 0.45163 0.45939 0.46432 Beta virt. eigenvalues -- 0.47013 0.47404 0.48108 0.48362 0.49143 Beta virt. eigenvalues -- 0.49748 0.50134 0.51090 0.51548 0.51971 Beta virt. eigenvalues -- 0.52612 0.53087 0.53501 0.53902 0.54323 Beta virt. eigenvalues -- 0.55110 0.55779 0.56398 0.56821 0.57361 Beta virt. eigenvalues -- 0.58201 0.58646 0.58988 0.59781 0.60267 Beta virt. eigenvalues -- 0.61167 0.61534 0.63385 0.63918 0.64266 Beta virt. eigenvalues -- 0.65458 0.65612 0.66879 0.68361 0.68561 Beta virt. eigenvalues -- 0.69907 0.70558 0.71196 0.71612 0.72589 Beta virt. eigenvalues -- 0.73985 0.74215 0.74647 0.74950 0.76033 Beta virt. eigenvalues -- 0.76175 0.77222 0.77804 0.78033 0.78551 Beta virt. eigenvalues -- 0.79228 0.79851 0.80419 0.81463 0.81825 Beta virt. eigenvalues -- 0.82636 0.82811 0.83511 0.83962 0.84812 Beta virt. eigenvalues -- 0.85769 0.85894 0.86633 0.87469 0.88069 Beta virt. eigenvalues -- 0.88632 0.89340 0.89687 0.90929 0.91272 Beta virt. eigenvalues -- 0.91890 0.92211 0.92754 0.92890 0.93781 Beta virt. eigenvalues -- 0.93896 0.95014 0.95927 0.96450 0.96888 Beta virt. eigenvalues -- 0.97316 0.98355 0.98827 0.99635 1.00734 Beta virt. eigenvalues -- 1.01159 1.01549 1.02002 1.03193 1.03528 Beta virt. eigenvalues -- 1.04110 1.05491 1.05815 1.06353 1.06403 Beta virt. eigenvalues -- 1.06794 1.07067 1.08159 1.09016 1.09667 Beta virt. eigenvalues -- 1.10747 1.11157 1.11599 1.13356 1.13468 Beta virt. eigenvalues -- 1.14921 1.15192 1.15428 1.16236 1.17028 Beta virt. eigenvalues -- 1.17561 1.18166 1.19198 1.19971 1.20581 Beta virt. eigenvalues -- 1.21501 1.21753 1.22618 1.23200 1.23864 Beta virt. eigenvalues -- 1.24833 1.25467 1.26881 1.28206 1.28934 Beta virt. eigenvalues -- 1.29554 1.30374 1.30558 1.31001 1.32044 Beta virt. eigenvalues -- 1.33484 1.34548 1.34735 1.35397 1.36592 Beta virt. eigenvalues -- 1.37162 1.37519 1.38285 1.38641 1.39846 Beta virt. eigenvalues -- 1.40969 1.42553 1.43107 1.44380 1.45302 Beta virt. eigenvalues -- 1.46089 1.47168 1.47695 1.48222 1.49237 Beta virt. eigenvalues -- 1.49487 1.51057 1.52075 1.52675 1.53876 Beta virt. eigenvalues -- 1.54696 1.55482 1.56288 1.56806 1.57316 Beta virt. eigenvalues -- 1.58178 1.58633 1.58995 1.59329 1.59905 Beta virt. eigenvalues -- 1.61324 1.61517 1.62231 1.62669 1.62796 Beta virt. eigenvalues -- 1.63551 1.64551 1.66114 1.67491 1.67937 Beta virt. eigenvalues -- 1.68756 1.68965 1.70721 1.70835 1.71812 Beta virt. eigenvalues -- 1.72318 1.73277 1.74459 1.75029 1.75419 Beta virt. eigenvalues -- 1.75469 1.76051 1.77590 1.78502 1.79916 Beta virt. eigenvalues -- 1.80443 1.80668 1.82293 1.83490 1.84004 Beta virt. eigenvalues -- 1.84545 1.86435 1.86872 1.87443 1.88181 Beta virt. eigenvalues -- 1.89092 1.90605 1.91132 1.91204 1.92252 Beta virt. eigenvalues -- 1.93889 1.95468 1.96328 1.97382 1.97687 Beta virt. eigenvalues -- 1.98301 1.98684 2.00357 2.02470 2.03745 Beta virt. eigenvalues -- 2.05260 2.06069 2.06336 2.07093 2.08294 Beta virt. eigenvalues -- 2.08473 2.09573 2.10867 2.12025 2.13419 Beta virt. eigenvalues -- 2.14124 2.14683 2.16183 2.16797 2.17849 Beta virt. eigenvalues -- 2.18638 2.20171 2.20414 2.20933 2.23280 Beta virt. eigenvalues -- 2.24271 2.25452 2.25572 2.26882 2.27201 Beta virt. eigenvalues -- 2.29004 2.30126 2.31568 2.32536 2.33762 Beta virt. eigenvalues -- 2.35014 2.36503 2.37088 2.39767 2.41353 Beta virt. eigenvalues -- 2.42069 2.44271 2.44729 2.45078 2.45892 Beta virt. eigenvalues -- 2.46996 2.49081 2.49783 2.52510 2.55445 Beta virt. eigenvalues -- 2.56338 2.57104 2.58764 2.61549 2.62773 Beta virt. eigenvalues -- 2.63756 2.65282 2.66402 2.67205 2.70082 Beta virt. eigenvalues -- 2.72310 2.73170 2.74145 2.74444 2.77054 Beta virt. eigenvalues -- 2.78750 2.81214 2.81753 2.83549 2.86282 Beta virt. eigenvalues -- 2.88641 2.90792 2.93754 2.94937 2.96500 Beta virt. eigenvalues -- 2.98214 2.99744 3.01142 3.02873 3.05969 Beta virt. eigenvalues -- 3.07705 3.09763 3.11543 3.13918 3.15708 Beta virt. eigenvalues -- 3.18823 3.20357 3.23458 3.24548 3.24665 Beta virt. eigenvalues -- 3.26256 3.28756 3.31341 3.32858 3.34299 Beta virt. eigenvalues -- 3.35614 3.37138 3.39480 3.40784 3.42173 Beta virt. eigenvalues -- 3.43627 3.44736 3.45077 3.45379 3.46567 Beta virt. eigenvalues -- 3.47463 3.48147 3.48656 3.50236 3.50849 Beta virt. eigenvalues -- 3.53995 3.54287 3.56873 3.57966 3.59160 Beta virt. eigenvalues -- 3.60144 3.62051 3.63556 3.65122 3.65847 Beta virt. eigenvalues -- 3.66442 3.68387 3.69106 3.70965 3.71730 Beta virt. eigenvalues -- 3.73533 3.73601 3.74473 3.76012 3.78089 Beta virt. eigenvalues -- 3.78881 3.79730 3.82092 3.82282 3.86037 Beta virt. eigenvalues -- 3.86918 3.88087 3.89572 3.90009 3.91300 Beta virt. eigenvalues -- 3.92679 3.93222 3.95557 3.97108 3.98439 Beta virt. eigenvalues -- 3.99347 4.01114 4.02702 4.02802 4.02981 Beta virt. eigenvalues -- 4.04599 4.06039 4.06691 4.07668 4.09079 Beta virt. eigenvalues -- 4.10098 4.12437 4.12824 4.13673 4.15580 Beta virt. eigenvalues -- 4.17284 4.19194 4.19898 4.20757 4.23097 Beta virt. eigenvalues -- 4.25085 4.26443 4.28609 4.31617 4.32918 Beta virt. eigenvalues -- 4.33457 4.36659 4.38518 4.39324 4.39735 Beta virt. eigenvalues -- 4.41833 4.42847 4.45071 4.45733 4.47213 Beta virt. eigenvalues -- 4.47972 4.48993 4.50331 4.52851 4.54309 Beta virt. eigenvalues -- 4.55068 4.55730 4.58443 4.59794 4.61186 Beta virt. eigenvalues -- 4.61434 4.62020 4.62587 4.64778 4.66931 Beta virt. eigenvalues -- 4.67738 4.71989 4.72067 4.76108 4.77604 Beta virt. eigenvalues -- 4.78051 4.79576 4.82294 4.83596 4.84665 Beta virt. eigenvalues -- 4.86952 4.89193 4.91456 4.94502 4.96517 Beta virt. eigenvalues -- 4.98230 4.99642 5.00502 5.01393 5.02733 Beta virt. eigenvalues -- 5.03059 5.05339 5.05978 5.07230 5.08275 Beta virt. eigenvalues -- 5.12564 5.13764 5.14075 5.14383 5.16088 Beta virt. eigenvalues -- 5.19010 5.20252 5.20940 5.22309 5.23413 Beta virt. eigenvalues -- 5.25329 5.27689 5.29553 5.30499 5.31390 Beta virt. eigenvalues -- 5.33304 5.37450 5.39355 5.41572 5.43871 Beta virt. eigenvalues -- 5.44515 5.48959 5.50841 5.51284 5.54216 Beta virt. eigenvalues -- 5.56932 5.58539 5.59469 5.62666 5.64263 Beta virt. eigenvalues -- 5.66357 5.73442 5.81231 5.82729 5.84471 Beta virt. eigenvalues -- 5.84971 5.86121 5.89086 5.90831 5.93850 Beta virt. eigenvalues -- 5.96414 5.99605 6.01596 6.02352 6.06441 Beta virt. eigenvalues -- 6.09422 6.16237 6.20206 6.27179 6.29430 Beta virt. eigenvalues -- 6.30648 6.31445 6.32716 6.36667 6.38466 Beta virt. eigenvalues -- 6.38933 6.41824 6.48571 6.51364 6.52323 Beta virt. eigenvalues -- 6.54418 6.55817 6.59170 6.60040 6.62644 Beta virt. eigenvalues -- 6.66243 6.66742 6.69241 6.71000 6.73777 Beta virt. eigenvalues -- 6.75244 6.80443 6.83171 6.85390 6.86287 Beta virt. eigenvalues -- 6.88296 6.89886 6.94036 6.96318 6.97767 Beta virt. eigenvalues -- 7.00531 7.02623 7.05466 7.10348 7.13787 Beta virt. eigenvalues -- 7.15692 7.16303 7.21009 7.22431 7.29502 Beta virt. eigenvalues -- 7.32110 7.37078 7.47726 7.48905 7.52426 Beta virt. eigenvalues -- 7.69212 7.77701 7.83828 7.93491 8.10784 Beta virt. eigenvalues -- 8.26460 8.30945 13.25199 14.81773 15.10674 Beta virt. eigenvalues -- 15.32082 17.03998 17.40306 17.53540 18.16598 Beta virt. eigenvalues -- 19.14412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.383123 0.424544 -0.007338 -0.009039 -0.009380 -0.000816 2 C 0.424544 6.372546 0.398355 0.411319 -0.263000 -0.149129 3 H -0.007338 0.398355 0.411525 -0.012456 -0.020746 0.000561 4 H -0.009039 0.411319 -0.012456 0.383905 -0.024976 -0.025493 5 C -0.009380 -0.263000 -0.020746 -0.024976 5.837514 0.245349 6 H -0.000816 -0.149129 0.000561 -0.025493 0.245349 0.594996 7 C 0.001905 0.114971 -0.030052 0.014425 -0.095286 -0.111144 8 H 0.002795 -0.038058 -0.033013 -0.005247 -0.077589 0.005563 9 H -0.019618 -0.073035 -0.002009 0.006613 0.050077 -0.000689 10 C 0.006658 -0.023388 0.002426 -0.001547 0.078574 0.018596 11 H 0.000355 -0.002750 0.000733 -0.000835 0.015745 0.002126 12 C -0.000570 -0.003677 0.001889 0.000213 -0.029408 0.002362 13 H -0.000389 0.000367 0.000801 0.000115 0.002491 0.000131 14 H 0.000461 0.001385 -0.000102 -0.000022 -0.000142 0.001448 15 H 0.000097 0.000213 -0.000013 -0.000016 -0.001324 -0.000620 16 O -0.005087 0.056496 0.002624 0.009941 -0.288666 0.003971 17 O -0.001421 -0.018764 0.017717 -0.001354 -0.072647 0.003952 18 H 0.000653 0.006638 0.004222 -0.001870 -0.001899 0.002249 19 O -0.000206 0.004590 0.000176 0.000548 0.017432 -0.016506 20 O -0.001204 -0.003026 0.000164 -0.000336 0.017333 0.003364 7 8 9 10 11 12 1 H 0.001905 0.002795 -0.019618 0.006658 0.000355 -0.000570 2 C 0.114971 -0.038058 -0.073035 -0.023388 -0.002750 -0.003677 3 H -0.030052 -0.033013 -0.002009 0.002426 0.000733 0.001889 4 H 0.014425 -0.005247 0.006613 -0.001547 -0.000835 0.000213 5 C -0.095286 -0.077589 0.050077 0.078574 0.015745 -0.029408 6 H -0.111144 0.005563 -0.000689 0.018596 0.002126 0.002362 7 C 6.247737 0.320607 0.126137 -0.193674 -0.075474 0.106558 8 H 0.320607 0.705636 -0.109143 -0.015247 -0.001633 -0.048789 9 H 0.126137 -0.109143 0.795978 -0.080901 0.016974 -0.049332 10 C -0.193674 -0.015247 -0.080901 6.123913 0.306295 -0.374349 11 H -0.075474 -0.001633 0.016974 0.306295 0.487126 -0.120137 12 C 0.106558 -0.048789 -0.049332 -0.374349 -0.120137 6.393617 13 H 0.004372 -0.019921 0.006275 -0.011582 -0.000157 0.406608 14 H -0.026934 -0.000002 -0.028492 -0.039141 -0.007825 0.418564 15 H 0.013635 0.007143 -0.006047 -0.023005 -0.013488 0.402841 16 O 0.058376 0.021657 -0.018671 0.021262 -0.011372 0.002877 17 O -0.076075 -0.037492 0.023587 0.020863 0.015968 0.001167 18 H 0.019038 0.004272 -0.001801 -0.006956 -0.001315 -0.000274 19 O 0.072842 -0.006296 -0.012437 -0.259362 0.022149 0.065194 20 O -0.051376 0.012917 -0.003751 -0.072318 -0.003027 0.020368 13 14 15 16 17 18 1 H -0.000389 0.000461 0.000097 -0.005087 -0.001421 0.000653 2 C 0.000367 0.001385 0.000213 0.056496 -0.018764 0.006638 3 H 0.000801 -0.000102 -0.000013 0.002624 0.017717 0.004222 4 H 0.000115 -0.000022 -0.000016 0.009941 -0.001354 -0.001870 5 C 0.002491 -0.000142 -0.001324 -0.288666 -0.072647 -0.001899 6 H 0.000131 0.001448 -0.000620 0.003971 0.003952 0.002249 7 C 0.004372 -0.026934 0.013635 0.058376 -0.076075 0.019038 8 H -0.019921 -0.000002 0.007143 0.021657 -0.037492 0.004272 9 H 0.006275 -0.028492 -0.006047 -0.018671 0.023587 -0.001801 10 C -0.011582 -0.039141 -0.023005 0.021262 0.020863 -0.006956 11 H -0.000157 -0.007825 -0.013488 -0.011372 0.015968 -0.001315 12 C 0.406608 0.418564 0.402841 0.002877 0.001167 -0.000274 13 H 0.356019 -0.010502 -0.005861 -0.001443 0.001770 -0.000318 14 H -0.010502 0.404608 -0.008355 0.000164 0.000269 -0.000046 15 H -0.005861 -0.008355 0.375276 0.001108 -0.000289 0.000002 16 O -0.001443 0.000164 0.001108 8.781199 -0.117645 0.010149 17 O 0.001770 0.000269 -0.000289 -0.117645 8.398493 0.146876 18 H -0.000318 -0.000046 0.000002 0.010149 0.146876 0.669356 19 O -0.003767 0.013188 -0.006278 -0.001661 -0.002866 0.000466 20 O -0.000836 0.021379 0.002184 -0.000171 -0.000473 0.000003 19 20 1 H -0.000206 -0.001204 2 C 0.004590 -0.003026 3 H 0.000176 0.000164 4 H 0.000548 -0.000336 5 C 0.017432 0.017333 6 H -0.016506 0.003364 7 C 0.072842 -0.051376 8 H -0.006296 0.012917 9 H -0.012437 -0.003751 10 C -0.259362 -0.072318 11 H 0.022149 -0.003027 12 C 0.065194 0.020368 13 H -0.003767 -0.000836 14 H 0.013188 0.021379 15 H -0.006278 0.002184 16 O -0.001661 -0.000171 17 O -0.002866 -0.000473 18 H 0.000466 0.000003 19 O 8.619664 -0.240235 20 O -0.240235 8.682990 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002233 -0.000011 0.000929 -0.000085 0.000325 -0.000769 2 C -0.000011 -0.002618 -0.000533 0.000028 0.002227 0.001751 3 H 0.000929 -0.000533 0.000210 -0.000193 0.000072 -0.000039 4 H -0.000085 0.000028 -0.000193 0.000062 0.000316 0.000106 5 C 0.000325 0.002227 0.000072 0.000316 0.002613 -0.001906 6 H -0.000769 0.001751 -0.000039 0.000106 -0.001906 -0.001180 7 C 0.000286 0.001311 0.001965 -0.000512 -0.002164 0.001001 8 H -0.004304 -0.002890 -0.003554 0.000162 -0.009521 0.003712 9 H 0.002596 -0.001119 0.001045 -0.000022 0.001994 -0.001915 10 C -0.001255 0.001127 -0.000194 0.000192 0.002898 0.000363 11 H -0.000080 0.000242 0.000084 -0.000002 0.001728 -0.000769 12 C -0.000103 0.000387 0.000140 0.000020 0.003955 0.000083 13 H -0.000002 0.000099 0.000010 -0.000006 -0.001024 -0.000032 14 H -0.000068 0.000064 0.000009 0.000002 0.000776 0.000041 15 H 0.000015 -0.000022 -0.000003 0.000005 0.000620 0.000015 16 O 0.000160 -0.000337 0.000062 -0.000021 -0.000052 -0.000107 17 O -0.000028 0.000295 0.000289 0.000165 0.000875 -0.000527 18 H 0.000050 0.000023 -0.000044 -0.000034 -0.000401 0.000009 19 O 0.000691 0.000207 0.000049 0.000080 -0.003775 -0.003557 20 O -0.000467 -0.000883 -0.000181 -0.000022 0.001345 0.001583 7 8 9 10 11 12 1 H 0.000286 -0.004304 0.002596 -0.001255 -0.000080 -0.000103 2 C 0.001311 -0.002890 -0.001119 0.001127 0.000242 0.000387 3 H 0.001965 -0.003554 0.001045 -0.000194 0.000084 0.000140 4 H -0.000512 0.000162 -0.000022 0.000192 -0.000002 0.000020 5 C -0.002164 -0.009521 0.001994 0.002898 0.001728 0.003955 6 H 0.001001 0.003712 -0.001915 0.000363 -0.000769 0.000083 7 C 0.048699 -0.056270 0.012921 0.005396 0.001474 0.001532 8 H -0.056270 0.131833 -0.042854 0.001851 -0.007495 -0.003402 9 H 0.012921 -0.042854 0.023937 -0.008935 0.002326 0.006311 10 C 0.005396 0.001851 -0.008935 -0.054526 -0.005333 0.023227 11 H 0.001474 -0.007495 0.002326 -0.005333 0.004387 0.000603 12 C 0.001532 -0.003402 0.006311 0.023227 0.000603 -0.008877 13 H -0.001536 -0.010151 0.003660 0.001783 0.003329 0.003353 14 H 0.000873 0.004458 -0.002971 0.007741 -0.001058 -0.008302 15 H 0.001243 0.002989 -0.001420 -0.004570 -0.002413 -0.000132 16 O -0.000384 -0.000863 0.000120 0.000047 0.000093 0.000333 17 O 0.001518 -0.002736 0.000793 -0.001003 -0.000271 -0.000196 18 H -0.000038 -0.000063 0.000022 0.000183 0.000097 0.000019 19 O 0.007865 -0.009375 0.007411 -0.000921 0.003539 -0.011340 20 O -0.009817 0.006013 -0.008163 0.025402 0.002270 -0.005242 13 14 15 16 17 18 1 H -0.000002 -0.000068 0.000015 0.000160 -0.000028 0.000050 2 C 0.000099 0.000064 -0.000022 -0.000337 0.000295 0.000023 3 H 0.000010 0.000009 -0.000003 0.000062 0.000289 -0.000044 4 H -0.000006 0.000002 0.000005 -0.000021 0.000165 -0.000034 5 C -0.001024 0.000776 0.000620 -0.000052 0.000875 -0.000401 6 H -0.000032 0.000041 0.000015 -0.000107 -0.000527 0.000009 7 C -0.001536 0.000873 0.001243 -0.000384 0.001518 -0.000038 8 H -0.010151 0.004458 0.002989 -0.000863 -0.002736 -0.000063 9 H 0.003660 -0.002971 -0.001420 0.000120 0.000793 0.000022 10 C 0.001783 0.007741 -0.004570 0.000047 -0.001003 0.000183 11 H 0.003329 -0.001058 -0.002413 0.000093 -0.000271 0.000097 12 C 0.003353 -0.008302 -0.000132 0.000333 -0.000196 0.000019 13 H 0.009422 -0.001605 -0.008395 -0.000146 0.000181 -0.000002 14 H -0.001605 -0.001033 0.002522 0.000090 -0.000092 -0.000004 15 H -0.008395 0.002522 0.009699 0.000043 -0.000050 0.000000 16 O -0.000146 0.000090 0.000043 0.000681 0.000284 -0.000046 17 O 0.000181 -0.000092 -0.000050 0.000284 -0.000514 0.000583 18 H -0.000002 -0.000004 0.000000 -0.000046 0.000583 -0.000385 19 O -0.002776 0.000527 0.005874 0.000933 0.000586 0.000002 20 O 0.003225 -0.005285 -0.005549 -0.000456 -0.000077 -0.000021 19 20 1 H 0.000691 -0.000467 2 C 0.000207 -0.000883 3 H 0.000049 -0.000181 4 H 0.000080 -0.000022 5 C -0.003775 0.001345 6 H -0.003557 0.001583 7 C 0.007865 -0.009817 8 H -0.009375 0.006013 9 H 0.007411 -0.008163 10 C -0.000921 0.025402 11 H 0.003539 0.002270 12 C -0.011340 -0.005242 13 H -0.002776 0.003225 14 H 0.000527 -0.005285 15 H 0.005874 -0.005549 16 O 0.000933 -0.000456 17 O 0.000586 -0.000077 18 H 0.000002 -0.000021 19 O 0.457301 -0.161580 20 O -0.161580 0.863354 Mulliken charges and spin densities: 1 2 1 H 0.234478 0.000111 2 C -1.216598 -0.000652 3 H 0.264536 0.000123 4 H 0.256113 0.000240 5 C 0.620550 0.000901 6 H 0.419731 -0.002139 7 C -0.440588 0.015363 8 H 0.311839 -0.002462 9 H 0.380286 -0.004264 10 C 0.522884 -0.006526 11 H 0.370542 0.002750 12 C -1.195721 0.002370 13 H 0.275826 -0.000614 14 H 0.260097 -0.003315 15 H 0.262798 0.000467 16 O -0.525107 0.000436 17 O -0.301635 0.000075 18 H 0.150556 -0.000052 19 O -0.266635 0.291742 20 O -0.383950 0.705447 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.461471 -0.000178 5 C 1.040280 -0.001238 7 C 0.251538 0.008637 10 C 0.893426 -0.003776 12 C -0.397001 -0.001091 16 O -0.525107 0.000436 17 O -0.151079 0.000023 19 O -0.266635 0.291742 20 O -0.383950 0.705447 Electronic spatial extent (au): = 1464.0105 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3545 Y= 1.0380 Z= 1.5776 Tot= 3.0182 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7114 YY= -54.8449 ZZ= -56.1066 XY= -4.9361 XZ= -1.9155 YZ= -0.7432 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5096 YY= -0.6240 ZZ= -1.8856 XY= -4.9361 XZ= -1.9155 YZ= -0.7432 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.8521 YYY= 1.4950 ZZZ= -5.4401 XYY= 6.3715 XXY= 21.3962 XXZ= -2.6590 XZZ= 0.0216 YZZ= 0.7892 YYZ= -2.0952 XYZ= 1.0562 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1053.8209 YYYY= -426.0658 ZZZZ= -233.8870 XXXY= 47.1912 XXXZ= -30.1442 YYYX= 18.5061 YYYZ= -1.1262 ZZZX= 0.1534 ZZZY= 0.5191 XXYY= -259.4686 XXZZ= -237.6271 YYZZ= -104.5286 XXYZ= -12.8981 YYXZ= -5.7291 ZZXY= 9.2336 N-N= 4.966103258424D+02 E-N=-2.160203061383D+03 KE= 4.946872242260D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00540 -0.00193 -0.00180 2 C(13) 0.00007 0.08226 0.02935 0.02744 3 H(1) 0.00003 0.15097 0.05387 0.05036 4 H(1) 0.00005 0.23318 0.08320 0.07778 5 C(13) -0.00050 -0.55939 -0.19960 -0.18659 6 H(1) 0.00001 0.06163 0.02199 0.02056 7 C(13) 0.00274 3.07698 1.09794 1.02637 8 H(1) -0.00041 -1.83356 -0.65426 -0.61161 9 H(1) -0.00015 -0.66213 -0.23626 -0.22086 10 C(13) -0.00944 -10.60920 -3.78563 -3.53885 11 H(1) -0.00036 -1.59609 -0.56952 -0.53240 12 C(13) 0.00387 4.35343 1.55341 1.45215 13 H(1) -0.00042 -1.86215 -0.66446 -0.62115 14 H(1) -0.00004 -0.19758 -0.07050 -0.06591 15 H(1) -0.00025 -1.11131 -0.39654 -0.37069 16 O(17) -0.00008 0.04699 0.01677 0.01567 17 O(17) -0.00008 0.05135 0.01832 0.01713 18 H(1) 0.00000 -0.00557 -0.00199 -0.00186 19 O(17) 0.04094 -24.81689 -8.85528 -8.27802 20 O(17) 0.03878 -23.51119 -8.38938 -7.84249 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002201 -0.001299 -0.000902 2 Atom 0.002683 -0.001417 -0.001266 3 Atom 0.001633 -0.001049 -0.000584 4 Atom 0.001940 -0.000957 -0.000983 5 Atom 0.006903 -0.003507 -0.003397 6 Atom 0.010726 -0.005004 -0.005722 7 Atom 0.001949 -0.005129 0.003180 8 Atom 0.000579 -0.000412 -0.000167 9 Atom 0.002800 -0.006588 0.003788 10 Atom -0.002039 0.005210 -0.003171 11 Atom -0.000196 0.009266 -0.009070 12 Atom -0.005199 0.000306 0.004893 13 Atom -0.002646 0.003316 -0.000670 14 Atom -0.007134 0.003241 0.003893 15 Atom -0.003340 0.007602 -0.004262 16 Atom 0.003122 -0.001509 -0.001613 17 Atom 0.001593 -0.000654 -0.000938 18 Atom 0.001115 -0.000379 -0.000736 19 Atom 0.935278 -0.113933 -0.821344 20 Atom 1.730305 -0.236516 -1.493789 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001082 0.001749 -0.000531 2 Atom -0.000401 0.001202 -0.000084 3 Atom 0.000206 0.001139 0.000073 4 Atom -0.000422 0.000338 -0.000071 5 Atom 0.000947 0.001771 -0.000073 6 Atom -0.002699 -0.001400 -0.000353 7 Atom -0.001410 0.016252 -0.006098 8 Atom 0.002984 0.003693 0.002510 9 Atom 0.003580 0.010497 0.001699 10 Atom 0.008140 0.004434 0.007391 11 Atom 0.010357 0.000208 0.000318 12 Atom -0.003935 -0.012020 0.013105 13 Atom 0.001555 0.000456 0.004135 14 Atom -0.000871 -0.002387 0.009023 15 Atom -0.004703 -0.001055 0.003487 16 Atom 0.001963 -0.000534 -0.000571 17 Atom 0.001307 0.000306 -0.000012 18 Atom 0.000827 0.000030 -0.000001 19 Atom -1.095110 -0.039635 0.083734 20 Atom -2.041867 -0.116877 0.091472 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0017 -0.910 -0.325 -0.304 -0.2878 0.3812 0.8785 1 H(1) Bbb -0.0016 -0.852 -0.304 -0.284 0.3744 0.8891 -0.2631 Bcc 0.0033 1.762 0.629 0.588 0.8815 -0.2532 0.3987 Baa -0.0016 -0.216 -0.077 -0.072 -0.2806 -0.1718 0.9443 2 C(13) Bbb -0.0014 -0.195 -0.069 -0.065 0.0398 0.9809 0.1903 Bcc 0.0031 0.410 0.146 0.137 0.9590 -0.0909 0.2684 Baa -0.0011 -0.575 -0.205 -0.192 -0.3193 0.7060 0.6322 3 H(1) Bbb -0.0011 -0.561 -0.200 -0.187 0.2304 0.7049 -0.6708 Bcc 0.0021 1.136 0.405 0.379 0.9192 0.0686 0.3877 Baa -0.0010 -0.556 -0.198 -0.185 0.0103 0.6684 0.7438 4 H(1) Bbb -0.0010 -0.532 -0.190 -0.178 0.1807 0.7303 -0.6588 Bcc 0.0020 1.088 0.388 0.363 0.9835 -0.1412 0.1132 Baa -0.0039 -0.520 -0.185 -0.173 -0.1801 0.6189 0.7646 5 C(13) Bbb -0.0034 -0.457 -0.163 -0.152 0.0354 0.7809 -0.6237 Bcc 0.0073 0.977 0.349 0.326 0.9830 0.0852 0.1625 Baa -0.0062 -3.332 -1.189 -1.112 0.1573 0.5714 0.8055 6 H(1) Bbb -0.0050 -2.686 -0.958 -0.896 0.0856 0.8047 -0.5875 Bcc 0.0113 6.018 2.147 2.007 0.9838 -0.1614 -0.0776 Baa -0.0149 -1.994 -0.712 -0.665 -0.6387 0.3399 0.6902 7 C(13) Bbb -0.0051 -0.688 -0.246 -0.230 0.3900 0.9163 -0.0904 Bcc 0.0200 2.683 0.957 0.895 0.6632 -0.2115 0.7179 Baa -0.0035 -1.880 -0.671 -0.627 0.7135 -0.1287 -0.6887 8 H(1) Bbb -0.0027 -1.434 -0.512 -0.478 -0.2756 0.8522 -0.4448 Bcc 0.0062 3.314 1.182 1.105 0.6441 0.5072 0.5726 Baa -0.0086 -4.601 -1.642 -1.535 -0.5894 0.7004 0.4025 9 H(1) Bbb -0.0058 -3.112 -1.110 -1.038 0.4235 0.6922 -0.5844 Bcc 0.0145 7.713 2.752 2.573 0.6879 0.1739 0.7046 Baa -0.0076 -1.021 -0.364 -0.340 0.4225 -0.6391 0.6427 10 C(13) Bbb -0.0071 -0.947 -0.338 -0.316 0.7655 -0.1280 -0.6306 Bcc 0.0147 1.967 0.702 0.656 0.4853 0.7584 0.4351 Baa -0.0091 -4.842 -1.728 -1.615 -0.0094 -0.0120 0.9999 11 H(1) Bbb -0.0069 -3.655 -1.304 -1.219 0.8413 -0.5406 0.0014 Bcc 0.0159 8.498 3.032 2.835 0.5405 0.8412 0.0152 Baa -0.0149 -2.004 -0.715 -0.668 0.6467 -0.3945 0.6528 12 C(13) Bbb -0.0063 -0.848 -0.303 -0.283 0.6407 0.7453 -0.1844 Bcc 0.0213 2.852 1.018 0.951 -0.4138 0.5375 0.7347 Baa -0.0036 -1.901 -0.678 -0.634 0.5535 -0.5175 0.6526 13 H(1) Bbb -0.0026 -1.402 -0.500 -0.467 0.8144 0.1725 -0.5541 Bcc 0.0062 3.302 1.178 1.101 0.1742 0.8381 0.5169 Baa -0.0078 -4.185 -1.493 -1.396 0.9128 -0.2123 0.3489 14 H(1) Bbb -0.0050 -2.680 -0.956 -0.894 0.3917 0.6970 -0.6006 Bcc 0.0129 6.865 2.450 2.290 -0.1157 0.6849 0.7194 Baa -0.0053 -2.854 -1.018 -0.952 -0.5273 -0.3941 0.7528 15 H(1) Bbb -0.0049 -2.618 -0.934 -0.873 0.7813 0.1232 0.6118 Bcc 0.0103 5.472 1.953 1.825 -0.3339 0.9108 0.2430 Baa -0.0024 0.174 0.062 0.058 -0.2620 0.8577 0.4424 16 O(17) Bbb -0.0015 0.110 0.039 0.037 0.2617 -0.3781 0.8880 Bcc 0.0039 -0.284 -0.101 -0.095 0.9289 0.3485 -0.1254 Baa -0.0013 0.095 0.034 0.032 -0.4137 0.8322 0.3691 17 O(17) Bbb -0.0009 0.066 0.023 0.022 0.0804 -0.3704 0.9254 Bcc 0.0022 -0.160 -0.057 -0.053 0.9069 0.4125 0.0864 Baa -0.0008 -0.403 -0.144 -0.134 -0.3434 0.7561 0.5572 18 H(1) Bbb -0.0007 -0.388 -0.139 -0.129 0.2171 -0.5133 0.8303 Bcc 0.0015 0.791 0.282 0.264 0.9138 0.4061 0.0121 Baa -0.8645 62.551 22.320 20.865 -0.3166 -0.5483 0.7740 19 O(17) Bbb -0.7630 55.210 19.700 18.416 0.4302 0.6443 0.6324 Bcc 1.6274 -117.761 -42.020 -39.281 0.8454 -0.5332 -0.0319 Baa -1.5275 110.530 39.440 36.869 0.4576 0.7568 -0.4669 20 O(17) Bbb -1.4906 107.856 38.486 35.977 0.2730 0.3801 0.8837 Bcc 3.0181 -218.385 -77.925 -72.846 0.8462 -0.5318 -0.0327 --------------------------------------------------------------------------------- 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 -0.001103697 -0.003309259 -0.002127835 2 6 0.000662968 -0.000332335 -0.000419372 3 1 0.001860789 0.001804756 -0.002657008 4 1 0.003200963 -0.001785316 0.002015402 5 6 -0.001574006 -0.004103847 -0.003055221 6 1 -0.000914849 -0.001863606 0.002836845 7 6 0.000005894 -0.000175778 -0.000831590 8 1 0.001341016 0.002255693 -0.002350802 9 1 -0.001372880 -0.002297173 -0.002220506 10 6 0.002672536 0.004997295 -0.001939610 11 1 0.000906420 0.001626883 0.002571988 12 6 -0.001049889 0.000252279 -0.000452097 13 1 0.001200112 0.003254291 -0.002042986 14 1 -0.001967598 -0.001783713 -0.002532769 15 1 -0.003160199 0.001774669 0.002002228 16 8 -0.003156846 -0.006704597 0.014707578 17 8 -0.003832167 0.013145998 -0.012485896 18 1 0.011122806 0.000224898 0.003839348 19 8 0.005016391 0.009027213 0.014910826 20 8 -0.009857764 -0.016008349 -0.009768523 ------------------------------------------------------------------- Cartesian Forces: Max 0.016008349 RMS 0.005385286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021122938 RMS 0.003921581 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 --- 0.00314 0.00414 0.00416 0.00439 0.00471 Eigenvalues --- 0.00551 0.01144 0.03418 0.03723 0.03786 Eigenvalues --- 0.04579 0.04632 0.04823 0.05565 0.05629 Eigenvalues --- 0.05704 0.05786 0.07749 0.07914 0.08568 Eigenvalues --- 0.12373 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17313 0.17560 Eigenvalues --- 0.19805 0.20415 0.21974 0.25000 0.25000 Eigenvalues --- 0.29044 0.29739 0.29755 0.30148 0.33869 Eigenvalues --- 0.33920 0.34091 0.34110 0.34119 0.34165 Eigenvalues --- 0.34165 0.34238 0.34241 0.34296 0.34417 Eigenvalues --- 0.36382 0.39393 0.52677 0.61256 RFO step: Lambda=-3.78185744D-03 EMin= 3.14295523D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03851270 RMS(Int)= 0.00157046 Iteration 2 RMS(Cart)= 0.00149214 RMS(Int)= 0.00001263 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00001262 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07130 -0.00404 0.00000 -0.01171 -0.01171 2.05959 R2 2.06926 -0.00365 0.00000 -0.01055 -0.01055 2.05870 R3 2.07052 -0.00415 0.00000 -0.01202 -0.01202 2.05850 R4 2.88486 -0.00664 0.00000 -0.02204 -0.02204 2.86282 R5 2.07465 -0.00343 0.00000 -0.01001 -0.01001 2.06463 R6 2.89911 -0.00723 0.00000 -0.02459 -0.02459 2.87452 R7 2.72387 -0.00991 0.00000 -0.02492 -0.02492 2.69895 R8 2.07144 -0.00351 0.00000 -0.01019 -0.01019 2.06125 R9 2.07177 -0.00346 0.00000 -0.01005 -0.01005 2.06172 R10 2.88454 -0.00735 0.00000 -0.02440 -0.02440 2.86015 R11 2.06633 -0.00312 0.00000 -0.00897 -0.00897 2.05736 R12 2.87669 -0.00675 0.00000 -0.02211 -0.02211 2.85458 R13 2.80852 -0.00990 0.00000 -0.02891 -0.02891 2.77961 R14 2.07053 -0.00399 0.00000 -0.01154 -0.01154 2.05899 R15 2.06833 -0.00361 0.00000 -0.01041 -0.01041 2.05792 R16 2.06930 -0.00411 0.00000 -0.01187 -0.01187 2.05743 R17 2.76788 -0.01748 0.00000 -0.04754 -0.04754 2.72034 R18 1.83957 -0.01175 0.00000 -0.02214 -0.02214 1.81743 R19 2.49960 -0.02112 0.00000 -0.03427 -0.03427 2.46533 A1 1.88740 0.00061 0.00000 0.00296 0.00295 1.89034 A2 1.88658 0.00063 0.00000 0.00485 0.00485 1.89142 A3 1.92105 -0.00060 0.00000 -0.00356 -0.00356 1.91748 A4 1.89941 0.00057 0.00000 0.00327 0.00327 1.90268 A5 1.94013 -0.00074 0.00000 -0.00502 -0.00503 1.93510 A6 1.92795 -0.00040 0.00000 -0.00206 -0.00206 1.92589 A7 1.91443 0.00039 0.00000 0.00397 0.00398 1.91841 A8 1.97240 -0.00090 0.00000 -0.00830 -0.00833 1.96407 A9 1.96095 -0.00011 0.00000 -0.00393 -0.00398 1.95697 A10 1.91255 0.00013 0.00000 0.00192 0.00193 1.91448 A11 1.74329 0.00035 0.00000 0.01060 0.01060 1.75389 A12 1.94638 0.00033 0.00000 -0.00164 -0.00170 1.94468 A13 1.90161 0.00050 0.00000 0.00244 0.00243 1.90405 A14 1.90492 0.00027 0.00000 -0.00005 -0.00006 1.90486 A15 1.99412 -0.00140 0.00000 -0.00742 -0.00742 1.98670 A16 1.87215 -0.00006 0.00000 0.00370 0.00370 1.87584 A17 1.88831 0.00029 0.00000 0.00066 0.00066 1.88897 A18 1.89897 0.00047 0.00000 0.00135 0.00134 1.90030 A19 1.92699 0.00034 0.00000 0.00216 0.00217 1.92917 A20 1.99283 -0.00106 0.00000 -0.00840 -0.00842 1.98442 A21 1.92024 -0.00014 0.00000 -0.00365 -0.00368 1.91656 A22 1.94050 0.00032 0.00000 0.00341 0.00340 1.94390 A23 1.75843 0.00019 0.00000 0.00810 0.00810 1.76653 A24 1.91059 0.00051 0.00000 0.00032 0.00027 1.91086 A25 1.91158 -0.00051 0.00000 -0.00312 -0.00313 1.90845 A26 1.93464 -0.00075 0.00000 -0.00505 -0.00506 1.92957 A27 1.93271 -0.00043 0.00000 -0.00217 -0.00217 1.93054 A28 1.89680 0.00052 0.00000 0.00224 0.00223 1.89903 A29 1.88947 0.00059 0.00000 0.00457 0.00457 1.89404 A30 1.89771 0.00063 0.00000 0.00387 0.00387 1.90158 A31 1.89108 -0.00299 0.00000 -0.01178 -0.01178 1.87930 A32 1.74292 -0.00069 0.00000 -0.00422 -0.00422 1.73870 A33 1.96662 -0.00405 0.00000 -0.01595 -0.01595 1.95067 D1 -1.05919 0.00016 0.00000 0.00284 0.00284 -1.05635 D2 1.08049 -0.00001 0.00000 0.00244 0.00243 1.08292 D3 -2.98144 -0.00042 0.00000 -0.01010 -0.01009 -2.99153 D4 3.13324 0.00028 0.00000 0.00469 0.00470 3.13794 D5 -1.01027 0.00010 0.00000 0.00430 0.00428 -1.00598 D6 1.21099 -0.00030 0.00000 -0.00825 -0.00823 1.20276 D7 1.02280 0.00031 0.00000 0.00530 0.00530 1.02810 D8 -3.12070 0.00014 0.00000 0.00490 0.00489 -3.11582 D9 -0.89945 -0.00027 0.00000 -0.00764 -0.00763 -0.90708 D10 1.07700 -0.00003 0.00000 -0.00511 -0.00510 1.07189 D11 -0.96215 -0.00039 0.00000 -0.01089 -0.01088 -0.97303 D12 -3.09228 -0.00023 0.00000 -0.00747 -0.00747 -3.09975 D13 -3.06546 -0.00007 0.00000 -0.00436 -0.00435 -3.06982 D14 1.17858 -0.00042 0.00000 -0.01013 -0.01013 1.16844 D15 -0.95155 -0.00026 0.00000 -0.00671 -0.00672 -0.95827 D16 -1.15191 0.00059 0.00000 0.00849 0.00849 -1.14342 D17 3.09213 0.00023 0.00000 0.00271 0.00271 3.09484 D18 0.96200 0.00039 0.00000 0.00613 0.00612 0.96813 D19 -1.15759 0.00049 0.00000 0.00473 0.00473 -1.15286 D20 3.09761 -0.00010 0.00000 -0.00404 -0.00404 3.09357 D21 1.07746 -0.00055 0.00000 -0.01114 -0.01114 1.06632 D22 -0.83712 -0.00025 0.00000 -0.00796 -0.00796 -0.84508 D23 -3.03859 -0.00013 0.00000 -0.00772 -0.00771 -3.04630 D24 1.08848 0.00009 0.00000 0.00088 0.00086 1.08934 D25 1.28413 -0.00032 0.00000 -0.00927 -0.00926 1.27487 D26 -0.91734 -0.00020 0.00000 -0.00903 -0.00902 -0.92635 D27 -3.07346 0.00002 0.00000 -0.00043 -0.00044 -3.07390 D28 -2.97051 0.00001 0.00000 -0.00381 -0.00380 -2.97432 D29 1.11121 0.00014 0.00000 -0.00357 -0.00356 1.10765 D30 -1.04491 0.00035 0.00000 0.00503 0.00501 -1.03989 D31 1.10121 0.00005 0.00000 0.00123 0.00123 1.10244 D32 -0.99161 0.00019 0.00000 0.00362 0.00362 -0.98799 D33 -3.09943 0.00019 0.00000 0.00356 0.00355 -3.09587 D34 -1.09318 0.00016 0.00000 0.00219 0.00220 -1.09098 D35 3.09718 0.00031 0.00000 0.00459 0.00459 3.10177 D36 0.98937 0.00031 0.00000 0.00452 0.00452 0.99389 D37 -3.02066 -0.00051 0.00000 -0.00943 -0.00942 -3.03009 D38 1.16970 -0.00036 0.00000 -0.00703 -0.00704 1.16267 D39 -0.93811 -0.00037 0.00000 -0.00710 -0.00710 -0.94521 D40 1.07742 -0.00060 0.00000 -0.01629 -0.01630 1.06112 D41 3.11158 -0.00017 0.00000 -0.01122 -0.01123 3.10035 D42 -1.12595 0.00049 0.00000 -0.00322 -0.00321 -1.12916 D43 2.12556 -0.00106 0.00000 -0.12944 -0.12944 1.99613 Item Value Threshold Converged? Maximum Force 0.021123 0.000450 NO RMS Force 0.003922 0.000300 NO Maximum Displacement 0.182646 0.001800 NO RMS Displacement 0.038661 0.001200 NO Predicted change in Energy=-1.944599D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.687239 2.157959 1.288987 2 6 0 -2.135613 1.328332 0.742606 3 1 0 -2.565936 0.635593 1.464942 4 1 0 -2.931179 1.722809 0.111681 5 6 0 -1.083825 0.641157 -0.103900 6 1 0 -0.665762 1.348097 -0.824413 7 6 0 0.035365 0.039227 0.732124 8 1 0 -0.383237 -0.717528 1.396857 9 1 0 0.473527 0.818483 1.357494 10 6 0 1.132275 -0.605256 -0.087747 11 1 0 0.707544 -1.266776 -0.840924 12 6 0 2.174537 -1.315121 0.743894 13 1 0 1.706942 -2.138819 1.282445 14 1 0 2.618799 -0.631131 1.465506 15 1 0 2.961271 -1.719340 0.109052 16 8 0 -1.652329 -0.325711 -0.988092 17 8 0 -2.201757 -1.384840 -0.182701 18 1 0 -3.135227 -1.273263 -0.385500 19 8 0 1.784470 0.407657 -0.931672 20 8 0 2.331989 1.352396 -0.217771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089887 0.000000 3 H 1.766540 1.089419 0.000000 4 H 1.767142 1.089313 1.773910 0.000000 5 C 2.145910 1.514939 2.158228 2.151548 0.000000 6 H 2.483093 2.148581 3.059325 2.479676 1.092557 7 C 2.786842 2.524886 2.767570 3.466955 1.521132 8 H 3.159190 2.772076 2.568997 3.754854 2.142223 9 H 2.543187 2.728671 3.046855 3.736560 2.143003 10 C 4.180958 3.886816 4.198489 4.687356 2.542618 11 H 4.690450 4.162415 4.433024 4.804725 2.718901 12 C 5.222330 5.056208 5.176609 5.974700 3.893932 13 H 5.475656 5.203632 5.097857 6.147765 4.175955 14 H 5.133434 5.192930 5.337234 6.178684 4.217959 15 H 6.167199 5.972263 6.159071 6.824174 4.688294 16 O 3.369707 2.442281 2.788577 2.653562 1.428225 17 O 3.870661 2.867380 2.632395 3.205651 2.315307 18 H 4.083364 3.006683 2.718816 3.043891 2.820027 19 O 4.477460 4.360952 4.972096 5.005552 2.994469 20 O 4.367315 4.569723 5.228288 5.286462 3.490933 6 7 8 9 10 6 H 0.000000 7 C 2.151169 0.000000 8 H 3.046419 1.090769 0.000000 9 H 2.517775 1.091015 1.759239 0.000000 10 C 2.755213 1.513525 2.124484 2.133003 0.000000 11 H 2.953609 2.152197 2.549342 3.039097 1.088707 12 C 4.197573 2.531888 2.706601 2.796820 1.510578 13 H 4.714569 2.800162 2.530219 3.205086 2.135295 14 H 4.466477 2.767916 3.004064 2.591378 2.150121 15 H 4.841063 3.470115 3.721264 3.766699 2.150614 16 O 1.949805 2.437342 2.729853 3.366039 2.939862 17 O 3.200003 2.805278 2.499465 3.792621 3.425279 18 H 3.628006 3.608929 3.325521 4.520679 4.329719 19 O 2.626703 2.441992 3.374469 2.669762 1.470904 20 O 3.058520 2.810906 3.776779 2.494073 2.299700 11 12 13 14 15 11 H 0.000000 12 C 2.160105 0.000000 13 H 2.503588 1.089569 0.000000 14 H 3.062117 1.089006 1.771473 0.000000 15 H 2.487278 1.088746 1.768094 1.772414 0.000000 16 O 2.544851 4.315509 4.441554 4.935176 4.942796 17 O 2.985169 4.473856 4.241823 5.149993 5.182072 18 H 3.869670 5.428709 5.194019 6.078435 6.132769 19 O 1.992920 2.434674 3.375332 2.742563 2.644255 20 O 3.144393 2.839936 3.850963 2.617263 3.152518 16 17 18 19 20 16 O 0.000000 17 O 1.439542 0.000000 18 H 1.860096 0.961740 0.000000 19 O 3.514626 4.434412 5.227544 0.000000 20 O 4.391381 5.296088 6.067345 1.304594 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 1.689240 -2.152639 1.296875 2 6 0 2.136663 -1.322174 0.750987 3 1 0 2.562250 -0.627131 1.473914 4 1 0 2.935647 -1.714746 0.123201 5 6 0 1.085419 -0.639543 -0.099860 6 1 0 0.672133 -1.348744 -0.820906 7 6 0 -0.038565 -0.040356 0.731690 8 1 0 0.375281 0.718595 1.396898 9 1 0 -0.476208 -0.820321 1.356540 10 6 0 -1.134876 0.599465 -0.092620 11 1 0 -0.709844 1.261497 -0.845178 12 6 0 -2.182280 1.306838 0.734674 13 1 0 -1.719243 2.132744 1.273782 14 1 0 -2.626663 0.622235 1.455628 15 1 0 -2.968234 1.707658 0.096717 16 8 0 1.653641 0.328158 -0.983323 17 8 0 2.196830 1.390088 -0.177388 18 1 0 3.131341 1.281392 -0.376934 19 8 0 -1.780857 -0.416639 -0.937488 20 8 0 -2.327598 -1.362346 -0.224271 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5205975 0.9861876 0.8623625 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 502.6654806120 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 = 502.6533811963 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.43D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001925 0.000103 -0.002521 Ang= 0.36 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866826215 A.U. after 17 cycles NFock= 17 Conv=0.38D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000347887 -0.000085509 0.000114543 2 6 -0.000314767 0.001122310 0.000057069 3 1 0.000089606 0.000206965 0.000279555 4 1 -0.000246438 0.000270160 0.000156547 5 6 -0.000065000 -0.000299254 -0.002439101 6 1 0.000223373 0.000600874 0.000695826 7 6 -0.000143689 0.000005510 0.000735937 8 1 0.000010704 0.000330715 -0.000055468 9 1 0.000007296 -0.000322034 0.000008268 10 6 0.001135226 0.001462008 -0.002432115 11 1 -0.000324169 -0.000631497 0.000519402 12 6 0.000293997 -0.001031857 0.000087952 13 1 0.000201237 0.000029532 0.000035323 14 1 -0.000028715 -0.000087598 0.000027542 15 1 0.000218933 -0.000189576 0.000246109 16 8 -0.000209174 -0.003613139 0.005370842 17 8 -0.000908951 0.003700670 -0.006143011 18 1 -0.000277564 -0.002023334 0.001586701 19 8 0.001505089 0.002362605 0.004955486 20 8 -0.000819105 -0.001807549 -0.003807407 ------------------------------------------------------------------- Cartesian Forces: Max 0.006143011 RMS 0.001696599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007130882 RMS 0.001236389 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=-1.94D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 5.0454D-01 5.0646D-01 Trust test= 9.56D-01 RLast= 1.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00314 0.00414 0.00416 0.00453 0.00471 Eigenvalues --- 0.00553 0.01145 0.03463 0.03834 0.03890 Eigenvalues --- 0.04572 0.04673 0.04849 0.05608 0.05667 Eigenvalues --- 0.05733 0.05818 0.07680 0.07847 0.08492 Eigenvalues --- 0.12320 0.15664 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16161 0.17181 0.17371 Eigenvalues --- 0.19736 0.20325 0.22017 0.23621 0.25056 Eigenvalues --- 0.29213 0.29746 0.30005 0.31128 0.33913 Eigenvalues --- 0.33993 0.34095 0.34107 0.34127 0.34161 Eigenvalues --- 0.34211 0.34239 0.34285 0.34398 0.34885 Eigenvalues --- 0.36485 0.41875 0.52677 0.58194 RFO step: Lambda=-6.24298651D-04 EMin= 3.14268451D-03 Quartic linear search produced a step of -0.03361. Iteration 1 RMS(Cart)= 0.01936197 RMS(Int)= 0.00023423 Iteration 2 RMS(Cart)= 0.00025680 RMS(Int)= 0.00001363 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05959 -0.00015 0.00039 -0.00277 -0.00238 2.05721 R2 2.05870 0.00002 0.00035 -0.00206 -0.00171 2.05699 R3 2.05850 0.00019 0.00040 -0.00188 -0.00148 2.05703 R4 2.86282 0.00160 0.00074 0.00075 0.00149 2.86431 R5 2.06463 0.00002 0.00034 -0.00196 -0.00163 2.06301 R6 2.87452 0.00164 0.00083 0.00052 0.00135 2.87587 R7 2.69895 0.00136 0.00084 -0.00166 -0.00082 2.69813 R8 2.06125 -0.00027 0.00034 -0.00280 -0.00245 2.05880 R9 2.06172 -0.00022 0.00034 -0.00264 -0.00231 2.05941 R10 2.86015 0.00174 0.00082 0.00073 0.00155 2.86170 R11 2.05736 0.00015 0.00030 -0.00138 -0.00107 2.05628 R12 2.85458 0.00129 0.00074 -0.00030 0.00044 2.85502 R13 2.77961 0.00003 0.00097 -0.00572 -0.00474 2.77486 R14 2.05899 -0.00009 0.00039 -0.00257 -0.00218 2.05681 R15 2.05792 -0.00005 0.00035 -0.00222 -0.00187 2.05605 R16 2.05743 0.00009 0.00040 -0.00214 -0.00174 2.05569 R17 2.72034 -0.00333 0.00160 -0.01835 -0.01676 2.70358 R18 1.81743 -0.00030 0.00074 -0.00498 -0.00424 1.81319 R19 2.46533 -0.00374 0.00115 -0.01274 -0.01159 2.45373 A1 1.89034 -0.00037 -0.00010 -0.00288 -0.00298 1.88737 A2 1.89142 -0.00036 -0.00016 -0.00099 -0.00115 1.89027 A3 1.91748 0.00032 0.00012 0.00067 0.00079 1.91827 A4 1.90268 -0.00017 -0.00011 0.00067 0.00056 1.90324 A5 1.93510 0.00012 0.00017 -0.00037 -0.00020 1.93490 A6 1.92589 0.00042 0.00007 0.00277 0.00284 1.92873 A7 1.91841 -0.00030 -0.00013 -0.00812 -0.00829 1.91012 A8 1.96407 -0.00001 0.00028 -0.00048 -0.00026 1.96381 A9 1.95697 -0.00006 0.00013 0.00357 0.00368 1.96065 A10 1.91448 -0.00036 -0.00006 -0.00757 -0.00767 1.90681 A11 1.75389 0.00010 -0.00036 0.00431 0.00399 1.75789 A12 1.94468 0.00061 0.00006 0.00807 0.00812 1.95281 A13 1.90405 -0.00045 -0.00008 -0.00119 -0.00127 1.90277 A14 1.90486 -0.00026 0.00000 -0.00052 -0.00052 1.90434 A15 1.98670 0.00129 0.00025 0.00505 0.00530 1.99199 A16 1.87584 0.00011 -0.00012 -0.00181 -0.00194 1.87391 A17 1.88897 -0.00026 -0.00002 0.00003 0.00000 1.88897 A18 1.90030 -0.00049 -0.00004 -0.00192 -0.00196 1.89834 A19 1.92917 -0.00037 -0.00007 -0.00683 -0.00694 1.92223 A20 1.98442 0.00001 0.00028 -0.00080 -0.00057 1.98385 A21 1.91656 0.00067 0.00012 0.00757 0.00769 1.92425 A22 1.94390 -0.00020 -0.00011 -0.00658 -0.00673 1.93717 A23 1.76653 0.00008 -0.00027 0.00407 0.00383 1.77036 A24 1.91086 -0.00016 -0.00001 0.00351 0.00349 1.91435 A25 1.90845 0.00016 0.00011 0.00017 0.00027 1.90872 A26 1.92957 -0.00006 0.00017 -0.00153 -0.00136 1.92821 A27 1.93054 0.00051 0.00007 0.00297 0.00304 1.93358 A28 1.89903 -0.00014 -0.00007 -0.00107 -0.00114 1.89789 A29 1.89404 -0.00029 -0.00015 -0.00048 -0.00064 1.89341 A30 1.90158 -0.00020 -0.00013 -0.00011 -0.00024 1.90134 A31 1.87930 0.00713 0.00040 0.02512 0.02552 1.90482 A32 1.73870 0.00467 0.00014 0.02722 0.02736 1.76606 A33 1.95067 0.00521 0.00054 0.01687 0.01741 1.96808 D1 -1.05635 0.00016 -0.00010 0.01057 0.01046 -1.04589 D2 1.08292 -0.00053 -0.00008 -0.00538 -0.00545 1.07747 D3 -2.99153 0.00025 0.00034 0.00808 0.00842 -2.98311 D4 3.13794 0.00034 -0.00016 0.01395 0.01378 -3.13147 D5 -1.00598 -0.00035 -0.00014 -0.00200 -0.00213 -1.00811 D6 1.20276 0.00043 0.00028 0.01146 0.01174 1.21450 D7 1.02810 0.00019 -0.00018 0.01150 0.01131 1.03942 D8 -3.11582 -0.00050 -0.00016 -0.00445 -0.00460 -3.12042 D9 -0.90708 0.00028 0.00026 0.00901 0.00927 -0.89781 D10 1.07189 0.00018 0.00017 0.00216 0.00233 1.07422 D11 -0.97303 0.00045 0.00037 0.00530 0.00566 -0.96737 D12 -3.09975 0.00039 0.00025 0.00471 0.00496 -3.09479 D13 -3.06982 -0.00047 0.00015 -0.01408 -0.01392 -3.08373 D14 1.16844 -0.00020 0.00034 -0.01093 -0.01058 1.15786 D15 -0.95827 -0.00026 0.00023 -0.01153 -0.01129 -0.96956 D16 -1.14342 -0.00023 -0.00029 -0.00883 -0.00913 -1.15255 D17 3.09484 0.00004 -0.00009 -0.00569 -0.00579 3.08905 D18 0.96813 -0.00002 -0.00021 -0.00628 -0.00650 0.96163 D19 -1.15286 -0.00014 -0.00016 0.00312 0.00294 -1.14992 D20 3.09357 0.00017 0.00014 0.00867 0.00881 3.10238 D21 1.06632 0.00029 0.00037 0.01184 0.01222 1.07854 D22 -0.84508 -0.00028 0.00027 -0.01614 -0.01586 -0.86094 D23 -3.04630 0.00028 0.00026 -0.00108 -0.00083 -3.04713 D24 1.08934 -0.00003 -0.00003 -0.01083 -0.01087 1.07847 D25 1.27487 -0.00019 0.00031 -0.01432 -0.01400 1.26087 D26 -0.92635 0.00037 0.00030 0.00074 0.00104 -0.92532 D27 -3.07390 0.00006 0.00001 -0.00900 -0.00900 -3.08290 D28 -2.97432 -0.00046 0.00013 -0.01749 -0.01735 -2.99167 D29 1.10765 0.00010 0.00012 -0.00243 -0.00232 1.10533 D30 -1.03989 -0.00021 -0.00017 -0.01217 -0.01235 -1.05225 D31 1.10244 -0.00052 -0.00004 -0.00934 -0.00937 1.09307 D32 -0.98799 -0.00042 -0.00012 -0.00718 -0.00730 -0.99529 D33 -3.09587 -0.00046 -0.00012 -0.00799 -0.00811 -3.10398 D34 -1.09098 0.00014 -0.00007 0.00594 0.00586 -1.08512 D35 3.10177 0.00024 -0.00015 0.00810 0.00794 3.10971 D36 0.99389 0.00019 -0.00015 0.00729 0.00713 1.00102 D37 -3.03009 0.00024 0.00032 0.00261 0.00293 -3.02716 D38 1.16267 0.00034 0.00024 0.00476 0.00500 1.16767 D39 -0.94521 0.00029 0.00024 0.00395 0.00419 -0.94102 D40 1.06112 0.00024 0.00055 0.01392 0.01447 1.07559 D41 3.10035 0.00013 0.00038 0.01126 0.01165 3.11200 D42 -1.12916 -0.00012 0.00011 0.00726 0.00736 -1.12180 D43 1.99613 0.00006 0.00435 -0.02118 -0.01683 1.97930 Item Value Threshold Converged? Maximum Force 0.007131 0.000450 NO RMS Force 0.001236 0.000300 NO Maximum Displacement 0.090784 0.001800 NO RMS Displacement 0.019349 0.001200 NO Predicted change in Energy=-3.157139D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.684337 2.154191 1.298861 2 6 0 -2.135368 1.327294 0.753037 3 1 0 -2.562713 0.636172 1.477322 4 1 0 -2.932922 1.724860 0.127935 5 6 0 -1.087446 0.637811 -0.097786 6 1 0 -0.667602 1.353078 -0.807663 7 6 0 0.036688 0.038084 0.734477 8 1 0 -0.378744 -0.717501 1.400399 9 1 0 0.473220 0.817366 1.358827 10 6 0 1.137360 -0.604674 -0.083217 11 1 0 0.709745 -1.278914 -0.822535 12 6 0 2.180964 -1.308882 0.751971 13 1 0 1.714297 -2.126123 1.298766 14 1 0 2.625633 -0.619225 1.466406 15 1 0 2.966771 -1.719834 0.121900 16 8 0 -1.657434 -0.319314 -0.990878 17 8 0 -2.225635 -1.389908 -0.230742 18 1 0 -3.159684 -1.276351 -0.418611 19 8 0 1.783615 0.396316 -0.941444 20 8 0 2.348205 1.349478 -0.264155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088628 0.000000 3 H 1.762888 1.088514 0.000000 4 H 1.764754 1.088532 1.772891 0.000000 5 C 2.146232 1.515727 2.158097 2.153696 0.000000 6 H 2.472443 2.142612 3.053941 2.478959 1.091696 7 C 2.785384 2.525913 2.768829 3.468672 1.521845 8 H 3.156184 2.772363 2.570617 3.756077 2.140954 9 H 2.538848 2.726122 3.043643 3.733690 2.142344 10 C 4.181321 3.891346 4.203038 4.694518 2.548282 11 H 4.692351 4.167663 4.434623 4.816125 2.725617 12 C 5.218478 5.057682 5.178015 5.978698 3.897974 13 H 5.465510 5.200369 5.094602 6.147971 4.176057 14 H 5.127938 5.192780 5.338078 6.179302 4.220639 15 H 6.166532 5.976216 6.161423 6.831715 4.695043 16 O 3.370735 2.445604 2.797230 2.656550 1.427791 17 O 3.897861 2.891220 2.671349 3.214137 2.329119 18 H 4.110350 3.033307 2.758384 3.058986 2.839210 19 O 4.487291 4.369945 4.979812 5.015408 3.002177 20 O 4.399088 4.597564 5.259150 5.308949 3.512526 6 7 8 9 10 6 H 0.000000 7 C 2.145560 0.000000 8 H 3.040768 1.089470 0.000000 9 H 2.506420 1.089795 1.755958 0.000000 10 C 2.759620 1.514345 2.124245 2.131378 0.000000 11 H 2.970637 2.147505 2.537997 3.034580 1.088138 12 C 4.199145 2.532300 2.705974 2.793849 1.510813 13 H 4.713314 2.795816 2.524949 3.194997 2.134840 14 H 4.461700 2.769551 3.006709 2.590029 2.148605 15 H 4.849283 3.471443 3.719100 3.766321 2.152301 16 O 1.951981 2.444306 2.740767 3.369398 2.952313 17 O 3.206911 2.844102 2.554165 3.831789 3.456601 18 H 3.643587 3.643370 3.369679 4.554221 4.362135 19 O 2.634721 2.447202 3.376479 2.680609 1.468394 20 O 3.064393 2.839036 3.805179 2.536293 2.305991 11 12 13 14 15 11 H 0.000000 12 C 2.155099 0.000000 13 H 2.495357 1.088415 0.000000 14 H 3.056971 1.088014 1.769005 0.000000 15 H 2.486069 1.087825 1.766005 1.770710 0.000000 16 O 2.559825 4.330135 4.458206 4.947005 4.958125 17 O 2.996497 4.515574 4.290043 5.197025 5.214815 18 H 3.890454 5.467526 5.237097 6.120049 6.166221 19 O 1.993422 2.435824 3.374321 2.745553 2.647386 20 O 3.147186 2.850851 3.863206 2.635829 3.154733 16 17 18 19 20 16 O 0.000000 17 O 1.430675 0.000000 18 H 1.870872 0.959498 0.000000 19 O 3.515023 4.446322 5.244747 0.000000 20 O 4.399788 5.331544 6.103742 1.298461 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 1.681089 -2.158937 1.305972 2 6 0 2.132924 -1.329741 0.764317 3 1 0 2.556716 -0.640270 1.492255 4 1 0 2.933259 -1.724278 0.140854 5 6 0 1.087098 -0.639076 -0.088126 6 1 0 0.670789 -1.352726 -0.801703 7 6 0 -0.040836 -0.043467 0.741948 8 1 0 0.371162 0.710630 1.411679 9 1 0 -0.478519 -0.825271 1.362326 10 6 0 -1.139465 0.600298 -0.077700 11 1 0 -0.710142 1.277403 -0.813400 12 6 0 -2.187026 1.300489 0.755910 13 1 0 -1.723452 2.116680 1.306889 14 1 0 -2.633293 0.608020 1.466619 15 1 0 -2.971143 1.712303 0.124297 16 8 0 1.658952 0.321583 -0.976217 17 8 0 2.222945 1.390606 -0.210755 18 1 0 3.157816 1.278914 -0.395626 19 8 0 -1.781257 -0.398927 -0.941317 20 8 0 -2.346945 -1.354949 -0.268994 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5094181 0.9759935 0.8572551 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 501.8090281320 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 = 501.7969317083 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.45D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002286 0.000488 0.001605 Ang= -0.32 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.867068317 A.U. after 16 cycles NFock= 16 Conv=0.33D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000200269 0.000525767 0.000407434 2 6 -0.000124273 -0.000174380 0.000107527 3 1 -0.000468201 -0.000414610 0.000639975 4 1 -0.000494009 0.000223828 -0.000324126 5 6 -0.000280347 0.000056171 -0.000593586 6 1 -0.000023733 0.000072426 -0.000703334 7 6 -0.000168328 0.000005552 0.000058634 8 1 -0.000156769 -0.000675845 0.000542865 9 1 0.000146079 0.000650331 0.000554096 10 6 0.000184576 0.000032209 -0.001050942 11 1 -0.000138458 -0.000235353 -0.000574984 12 6 0.000172849 0.000039492 0.000290173 13 1 -0.000211818 -0.000495946 0.000358668 14 1 0.000457976 0.000315690 0.000550528 15 1 0.000509698 -0.000242233 -0.000321875 16 8 -0.000083294 -0.000627970 -0.000188935 17 8 0.002917680 0.000700592 0.000412590 18 1 -0.001934085 0.000636965 -0.000301004 19 8 -0.000803497 -0.001211401 -0.000898192 20 8 0.000297684 0.000818716 0.001034490 ------------------------------------------------------------------- Cartesian Forces: Max 0.002917680 RMS 0.000657582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002543167 RMS 0.000547163 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= -2.42D-04 DEPred=-3.16D-04 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 8.09D-02 DXNew= 8.4853D-01 2.4258D-01 Trust test= 7.67D-01 RLast= 8.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00314 0.00407 0.00415 0.00433 0.00471 Eigenvalues --- 0.00557 0.01149 0.03433 0.03818 0.04138 Eigenvalues --- 0.04613 0.04661 0.04836 0.05594 0.05657 Eigenvalues --- 0.05724 0.05817 0.07628 0.07793 0.08545 Eigenvalues --- 0.12353 0.15494 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16067 0.17314 0.17564 Eigenvalues --- 0.19810 0.20412 0.21942 0.24881 0.25809 Eigenvalues --- 0.29162 0.29751 0.29949 0.30927 0.33932 Eigenvalues --- 0.34089 0.34100 0.34115 0.34156 0.34188 Eigenvalues --- 0.34231 0.34273 0.34284 0.34401 0.36376 Eigenvalues --- 0.36434 0.42803 0.54134 0.59506 RFO step: Lambda=-9.91894486D-05 EMin= 3.14353749D-03 Quartic linear search produced a step of -0.18460. Iteration 1 RMS(Cart)= 0.01822267 RMS(Int)= 0.00086425 Iteration 2 RMS(Cart)= 0.00085872 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000195 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05721 0.00069 0.00044 0.00098 0.00142 2.05863 R2 2.05699 0.00087 0.00032 0.00162 0.00194 2.05893 R3 2.05703 0.00063 0.00027 0.00116 0.00143 2.05846 R4 2.86431 0.00115 -0.00028 0.00396 0.00369 2.86800 R5 2.06301 0.00050 0.00030 0.00077 0.00107 2.06408 R6 2.87587 0.00091 -0.00025 0.00335 0.00310 2.87897 R7 2.69813 -0.00079 0.00015 -0.00150 -0.00135 2.69679 R8 2.05880 0.00086 0.00045 0.00134 0.00180 2.06059 R9 2.05941 0.00084 0.00043 0.00135 0.00177 2.06119 R10 2.86170 0.00109 -0.00029 0.00384 0.00355 2.86525 R11 2.05628 0.00059 0.00020 0.00115 0.00135 2.05763 R12 2.85502 0.00131 -0.00008 0.00397 0.00389 2.85891 R13 2.77486 -0.00057 0.00088 -0.00253 -0.00166 2.77321 R14 2.05681 0.00064 0.00040 0.00094 0.00135 2.05815 R15 2.05605 0.00075 0.00035 0.00127 0.00162 2.05767 R16 2.05569 0.00065 0.00032 0.00110 0.00142 2.05712 R17 2.70358 -0.00133 0.00309 -0.00795 -0.00486 2.69872 R18 1.81319 0.00202 0.00078 0.00197 0.00275 1.81594 R19 2.45373 0.00127 0.00214 -0.00178 0.00036 2.45410 A1 1.88737 -0.00016 0.00055 -0.00171 -0.00116 1.88621 A2 1.89027 -0.00006 0.00021 -0.00084 -0.00062 1.88965 A3 1.91827 0.00010 -0.00015 0.00086 0.00071 1.91898 A4 1.90324 -0.00014 -0.00010 -0.00061 -0.00071 1.90253 A5 1.93490 0.00025 0.00004 0.00131 0.00135 1.93625 A6 1.92873 -0.00001 -0.00052 0.00087 0.00035 1.92908 A7 1.91012 0.00009 0.00153 0.00040 0.00194 1.91206 A8 1.96381 -0.00009 0.00005 -0.00082 -0.00076 1.96304 A9 1.96065 0.00018 -0.00068 0.00000 -0.00068 1.95996 A10 1.90681 0.00031 0.00142 0.00170 0.00313 1.90994 A11 1.75789 -0.00009 -0.00074 0.00002 -0.00072 1.75716 A12 1.95281 -0.00038 -0.00150 -0.00108 -0.00258 1.95023 A13 1.90277 0.00015 0.00023 0.00041 0.00064 1.90342 A14 1.90434 -0.00016 0.00010 -0.00099 -0.00090 1.90345 A15 1.99199 0.00004 -0.00098 0.00220 0.00123 1.99322 A16 1.87391 -0.00002 0.00036 -0.00121 -0.00085 1.87305 A17 1.88897 -0.00018 0.00000 -0.00129 -0.00129 1.88768 A18 1.89834 0.00017 0.00036 0.00068 0.00105 1.89939 A19 1.92223 0.00021 0.00128 0.00007 0.00136 1.92358 A20 1.98385 -0.00008 0.00011 -0.00075 -0.00063 1.98322 A21 1.92425 -0.00035 -0.00142 -0.00030 -0.00172 1.92253 A22 1.93717 0.00002 0.00124 -0.00057 0.00068 1.93785 A23 1.77036 -0.00003 -0.00071 0.00078 0.00007 1.77043 A24 1.91435 0.00023 -0.00064 0.00094 0.00030 1.91464 A25 1.90872 0.00005 -0.00005 0.00038 0.00033 1.90906 A26 1.92821 0.00030 0.00025 0.00123 0.00148 1.92969 A27 1.93358 0.00001 -0.00056 0.00103 0.00047 1.93405 A28 1.89789 -0.00015 0.00021 -0.00097 -0.00076 1.89713 A29 1.89341 -0.00006 0.00012 -0.00076 -0.00064 1.89277 A30 1.90134 -0.00017 0.00004 -0.00099 -0.00095 1.90039 A31 1.90482 -0.00254 -0.00471 0.00076 -0.00395 1.90087 A32 1.76606 -0.00048 -0.00505 0.00701 0.00196 1.76802 A33 1.96808 -0.00109 -0.00321 0.00273 -0.00049 1.96759 D1 -1.04589 -0.00011 -0.00193 0.00021 -0.00172 -1.04761 D2 1.07747 0.00029 0.00101 0.00211 0.00312 1.08058 D3 -2.98311 -0.00015 -0.00155 -0.00004 -0.00160 -2.98470 D4 -3.13147 -0.00014 -0.00254 0.00096 -0.00159 -3.13305 D5 -1.00811 0.00027 0.00039 0.00286 0.00325 -1.00486 D6 1.21450 -0.00017 -0.00217 0.00071 -0.00146 1.21303 D7 1.03942 -0.00013 -0.00209 0.00026 -0.00182 1.03759 D8 -3.12042 0.00028 0.00085 0.00217 0.00301 -3.11740 D9 -0.89781 -0.00016 -0.00171 0.00001 -0.00170 -0.89951 D10 1.07422 -0.00011 -0.00043 -0.00162 -0.00205 1.07217 D11 -0.96737 -0.00008 -0.00105 0.00016 -0.00088 -0.96825 D12 -3.09479 -0.00021 -0.00091 -0.00150 -0.00241 -3.09720 D13 -3.08373 0.00016 0.00257 -0.00045 0.00211 -3.08162 D14 1.15786 0.00020 0.00195 0.00133 0.00328 1.16114 D15 -0.96956 0.00007 0.00208 -0.00033 0.00175 -0.96781 D16 -1.15255 0.00003 0.00169 -0.00004 0.00164 -1.15091 D17 3.08905 0.00006 0.00107 0.00174 0.00281 3.09186 D18 0.96163 -0.00007 0.00120 0.00008 0.00128 0.96291 D19 -1.14992 0.00006 -0.00054 -0.00203 -0.00257 -1.15248 D20 3.10238 -0.00007 -0.00163 -0.00250 -0.00413 3.09826 D21 1.07854 -0.00023 -0.00226 -0.00403 -0.00629 1.07225 D22 -0.86094 0.00003 0.00293 -0.00403 -0.00110 -0.86205 D23 -3.04713 -0.00010 0.00015 -0.00276 -0.00261 -3.04974 D24 1.07847 -0.00008 0.00201 -0.00322 -0.00121 1.07726 D25 1.26087 0.00012 0.00258 -0.00299 -0.00041 1.26046 D26 -0.92532 -0.00002 -0.00019 -0.00172 -0.00191 -0.92723 D27 -3.08290 0.00001 0.00166 -0.00218 -0.00052 -3.08341 D28 -2.99167 0.00008 0.00320 -0.00476 -0.00156 -2.99323 D29 1.10533 -0.00005 0.00043 -0.00349 -0.00306 1.10227 D30 -1.05225 -0.00002 0.00228 -0.00395 -0.00167 -1.05391 D31 1.09307 0.00021 0.00173 -0.00022 0.00151 1.09458 D32 -0.99529 0.00018 0.00135 -0.00002 0.00132 -0.99396 D33 -3.10398 0.00018 0.00150 -0.00027 0.00122 -3.10276 D34 -1.08512 -0.00002 -0.00108 0.00072 -0.00036 -1.08548 D35 3.10971 -0.00006 -0.00147 0.00092 -0.00055 3.10916 D36 1.00102 -0.00006 -0.00132 0.00067 -0.00065 1.00037 D37 -3.02716 -0.00013 -0.00054 -0.00043 -0.00097 -3.02813 D38 1.16767 -0.00016 -0.00092 -0.00023 -0.00115 1.16651 D39 -0.94102 -0.00016 -0.00077 -0.00048 -0.00126 -0.94228 D40 1.07559 -0.00020 -0.00267 -0.01238 -0.01505 1.06054 D41 3.11200 -0.00011 -0.00215 -0.01202 -0.01417 3.09783 D42 -1.12180 -0.00001 -0.00136 -0.01189 -0.01324 -1.13504 D43 1.97930 -0.00056 0.00311 -0.10204 -0.09893 1.88037 Item Value Threshold Converged? Maximum Force 0.002543 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.127009 0.001800 NO RMS Displacement 0.018409 0.001200 NO Predicted change in Energy=-6.343698D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.693243 2.148647 1.297046 2 6 0 -2.140302 1.321870 0.746293 3 1 0 -2.568619 0.627247 1.468195 4 1 0 -2.938152 1.720112 0.120680 5 6 0 -1.087098 0.637673 -0.105754 6 1 0 -0.667318 1.355241 -0.814217 7 6 0 0.035189 0.033840 0.729031 8 1 0 -0.382417 -0.725224 1.391181 9 1 0 0.468437 0.811597 1.359180 10 6 0 1.140820 -0.607319 -0.086712 11 1 0 0.717580 -1.280702 -0.830365 12 6 0 2.183318 -1.312103 0.753084 13 1 0 1.715739 -2.132003 1.296529 14 1 0 2.624666 -0.623609 1.471991 15 1 0 2.973530 -1.720921 0.125838 16 8 0 -1.652699 -0.318420 -1.001599 17 8 0 -2.212712 -1.390042 -0.241672 18 1 0 -3.153388 -1.227205 -0.351401 19 8 0 1.788163 0.397129 -0.938558 20 8 0 2.333119 1.358117 -0.255901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089380 0.000000 3 H 1.763585 1.089541 0.000000 4 H 1.765581 1.089290 1.773896 0.000000 5 C 2.149024 1.517679 2.161557 2.156235 0.000000 6 H 2.477790 2.146156 3.058484 2.482710 1.092263 7 C 2.789718 2.528257 2.770977 3.471940 1.523486 8 H 3.160104 2.774281 2.571884 3.758407 2.143567 9 H 2.542523 2.727917 3.044598 3.736861 2.143821 10 C 4.188323 3.896336 4.207354 4.700847 2.552251 11 H 4.700891 4.174532 4.441030 4.824287 2.731681 12 C 5.224980 5.062762 5.182024 5.985292 3.903185 13 H 5.472214 5.205868 5.098888 6.154683 4.182511 14 H 5.134233 5.197735 5.341804 6.185792 4.225790 15 H 6.174468 5.982877 6.166946 6.840228 4.701627 16 O 3.372214 2.446106 2.798764 2.658479 1.427079 17 O 3.893561 2.887177 2.668290 3.214129 2.323168 18 H 4.030605 2.954499 2.663058 2.992635 2.794220 19 O 4.492875 4.373409 4.982666 5.020988 3.003090 20 O 4.387274 4.584453 5.247258 5.297089 3.498495 6 7 8 9 10 6 H 0.000000 7 C 2.149705 0.000000 8 H 3.045207 1.090420 0.000000 9 H 2.511801 1.090732 1.756927 0.000000 10 C 2.765912 1.516226 2.125634 2.134484 0.000000 11 H 2.977650 2.150673 2.540436 3.038732 1.088851 12 C 4.206814 2.535074 2.708245 2.796117 1.512872 13 H 4.721767 2.799496 2.527893 3.197572 2.137417 14 H 4.469872 2.773016 3.009884 2.592656 2.152120 15 H 4.858215 3.475179 3.722215 3.769651 2.155020 16 O 1.951212 2.442976 2.739434 3.368892 2.953681 17 O 3.201973 2.832448 2.541293 3.820798 3.447150 18 H 3.614384 3.595079 3.311625 4.494488 4.346786 19 O 2.638717 2.446579 3.376207 2.681988 1.467518 20 O 3.051942 2.829184 3.798332 2.526700 2.305025 11 12 13 14 15 11 H 0.000000 12 C 2.157936 0.000000 13 H 2.498943 1.089127 0.000000 14 H 3.060979 1.088870 1.769798 0.000000 15 H 2.489464 1.088579 1.766789 1.771419 0.000000 16 O 2.563889 4.333745 4.462830 4.950519 4.963881 17 O 2.990840 4.507848 4.283608 5.188862 5.209765 18 H 3.900854 5.450462 5.219458 6.088924 6.165277 19 O 1.993231 2.437063 3.375999 2.748161 2.650315 20 O 3.146957 2.858420 3.869384 2.645345 3.168016 16 17 18 19 20 16 O 0.000000 17 O 1.428103 0.000000 18 H 1.871020 0.960952 0.000000 19 O 3.515041 4.436962 5.234706 0.000000 20 O 4.387891 5.311983 6.065870 1.298651 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 1.693270 -2.146378 1.315018 2 6 0 2.140219 -1.317515 0.767322 3 1 0 2.561962 -0.621826 1.492062 4 1 0 2.942973 -1.712286 0.145795 5 6 0 1.089123 -0.636646 -0.089979 6 1 0 0.675929 -1.355258 -0.801250 7 6 0 -0.039979 -0.037662 0.739090 8 1 0 0.371138 0.722471 1.404068 9 1 0 -0.473736 -0.817514 1.366293 10 6 0 -1.143537 0.599944 -0.082225 11 1 0 -0.718773 1.275470 -0.823061 12 6 0 -2.193259 1.300175 0.752365 13 1 0 -1.731750 2.121420 1.298957 14 1 0 -2.635938 0.609489 1.468345 15 1 0 -2.981562 1.706487 0.121102 16 8 0 1.656013 0.322237 -0.982019 17 8 0 2.207822 1.395389 -0.218259 18 1 0 3.149691 1.236173 -0.322957 19 8 0 -1.782424 -0.406294 -0.938331 20 8 0 -2.327485 -1.369835 -0.259367 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5063465 0.9789505 0.8590940 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 501.9792410794 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 = 501.9671014777 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.50D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002124 -0.000167 -0.001910 Ang= 0.33 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) = -497.867117910 A.U. after 15 cycles NFock= 15 Conv=0.48D-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 0.000017901 0.000079730 0.000125098 2 6 0.000136508 -0.000117902 -0.000117186 3 1 -0.000050451 -0.000080629 0.000308872 4 1 -0.000112583 0.000091643 -0.000161561 5 6 0.000661100 0.000269960 -0.000202551 6 1 0.000006973 0.000129176 0.000002277 7 6 -0.000018074 0.000109519 0.000351811 8 1 -0.000063794 -0.000137683 0.000002986 9 1 0.000079977 0.000119956 0.000064909 10 6 -0.000153011 0.000223725 -0.000158570 11 1 0.000006604 -0.000022280 -0.000090409 12 6 -0.000062543 0.000140890 0.000077187 13 1 -0.000089659 -0.000130314 0.000084849 14 1 0.000085056 0.000141578 0.000103937 15 1 0.000081941 -0.000022765 -0.000145225 16 8 -0.000227148 -0.000444643 0.000130076 17 8 0.000606047 0.000061426 -0.000174129 18 1 -0.000875245 -0.000149531 -0.000096422 19 8 -0.000448342 -0.000968964 -0.000946205 20 8 0.000418743 0.000707109 0.000840256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968964 RMS 0.000318581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001141462 RMS 0.000220494 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.96D-05 DEPred=-6.34D-05 R= 7.82D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 8.4853D-01 3.1107D-01 Trust test= 7.82D-01 RLast= 1.04D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00314 0.00411 0.00416 0.00471 0.00544 Eigenvalues --- 0.00640 0.01167 0.03424 0.03840 0.04077 Eigenvalues --- 0.04602 0.04653 0.04865 0.05583 0.05649 Eigenvalues --- 0.05716 0.05811 0.07631 0.07795 0.08558 Eigenvalues --- 0.12290 0.14615 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16045 0.16080 0.17317 0.17575 Eigenvalues --- 0.19737 0.20335 0.22151 0.24454 0.26460 Eigenvalues --- 0.29255 0.29751 0.29999 0.31609 0.33930 Eigenvalues --- 0.34054 0.34096 0.34117 0.34162 0.34185 Eigenvalues --- 0.34227 0.34261 0.34314 0.34419 0.34693 Eigenvalues --- 0.36190 0.43998 0.52488 0.59771 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.16440108D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80899 0.19101 Iteration 1 RMS(Cart)= 0.00632253 RMS(Int)= 0.00011029 Iteration 2 RMS(Cart)= 0.00010741 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05863 0.00013 -0.00027 0.00074 0.00047 2.05910 R2 2.05893 0.00028 -0.00037 0.00120 0.00083 2.05977 R3 2.05846 0.00021 -0.00027 0.00088 0.00061 2.05907 R4 2.86800 0.00008 -0.00070 0.00118 0.00048 2.86848 R5 2.06408 0.00009 -0.00020 0.00052 0.00032 2.06440 R6 2.87897 -0.00008 -0.00059 0.00058 -0.00001 2.87896 R7 2.69679 0.00064 0.00026 0.00068 0.00093 2.69772 R8 2.06059 0.00012 -0.00034 0.00085 0.00051 2.06110 R9 2.06119 0.00015 -0.00034 0.00091 0.00057 2.06176 R10 2.86525 -0.00002 -0.00068 0.00087 0.00019 2.86544 R11 2.05763 0.00007 -0.00026 0.00056 0.00031 2.05794 R12 2.85891 0.00002 -0.00074 0.00112 0.00038 2.85929 R13 2.77321 -0.00013 0.00032 -0.00081 -0.00049 2.77271 R14 2.05815 0.00018 -0.00026 0.00082 0.00056 2.05871 R15 2.05767 0.00019 -0.00031 0.00093 0.00062 2.05828 R16 2.05712 0.00015 -0.00027 0.00077 0.00049 2.05761 R17 2.69872 0.00003 0.00093 -0.00118 -0.00025 2.69847 R18 1.81594 0.00084 -0.00052 0.00206 0.00154 1.81748 R19 2.45410 0.00114 -0.00007 0.00169 0.00162 2.45572 A1 1.88621 -0.00012 0.00022 -0.00110 -0.00088 1.88533 A2 1.88965 0.00000 0.00012 -0.00021 -0.00009 1.88956 A3 1.91898 0.00005 -0.00014 0.00019 0.00005 1.91903 A4 1.90253 0.00003 0.00014 0.00030 0.00044 1.90297 A5 1.93625 0.00012 -0.00026 0.00099 0.00073 1.93698 A6 1.92908 -0.00008 -0.00007 -0.00021 -0.00028 1.92880 A7 1.91206 0.00002 -0.00037 0.00064 0.00027 1.91233 A8 1.96304 -0.00016 0.00015 -0.00105 -0.00091 1.96214 A9 1.95996 0.00000 0.00013 -0.00044 -0.00031 1.95966 A10 1.90994 0.00005 -0.00060 0.00145 0.00085 1.91079 A11 1.75716 -0.00001 0.00014 0.00024 0.00038 1.75754 A12 1.95023 0.00012 0.00049 -0.00058 -0.00008 1.95014 A13 1.90342 0.00008 -0.00012 0.00030 0.00018 1.90359 A14 1.90345 0.00009 0.00017 0.00013 0.00031 1.90375 A15 1.99322 -0.00029 -0.00023 -0.00102 -0.00125 1.99197 A16 1.87305 -0.00001 0.00016 0.00048 0.00064 1.87369 A17 1.88768 0.00006 0.00025 -0.00050 -0.00026 1.88742 A18 1.89939 0.00008 -0.00020 0.00070 0.00050 1.89988 A19 1.92358 0.00005 -0.00026 0.00128 0.00102 1.92461 A20 1.98322 -0.00017 0.00012 -0.00104 -0.00092 1.98229 A21 1.92253 0.00016 0.00033 -0.00045 -0.00013 1.92240 A22 1.93785 0.00010 -0.00013 0.00109 0.00096 1.93881 A23 1.77043 -0.00004 -0.00001 -0.00001 -0.00002 1.77041 A24 1.91464 -0.00008 -0.00006 -0.00076 -0.00082 1.91382 A25 1.90906 0.00001 -0.00006 0.00017 0.00010 1.90916 A26 1.92969 -0.00001 -0.00028 0.00045 0.00017 1.92986 A27 1.93405 -0.00010 -0.00009 -0.00052 -0.00061 1.93344 A28 1.89713 0.00002 0.00015 0.00005 0.00020 1.89733 A29 1.89277 0.00005 0.00012 0.00006 0.00018 1.89295 A30 1.90039 0.00004 0.00018 -0.00021 -0.00003 1.90036 A31 1.90087 0.00086 0.00075 0.00040 0.00115 1.90202 A32 1.76802 0.00044 -0.00037 0.00173 0.00135 1.76937 A33 1.96759 -0.00069 0.00009 -0.00287 -0.00278 1.96481 D1 -1.04761 0.00002 0.00033 0.00170 0.00203 -1.04557 D2 1.08058 -0.00002 -0.00060 0.00330 0.00270 1.08329 D3 -2.98470 0.00001 0.00031 0.00128 0.00158 -2.98312 D4 -3.13305 0.00007 0.00030 0.00233 0.00263 -3.13043 D5 -1.00486 0.00003 -0.00062 0.00392 0.00330 -1.00157 D6 1.21303 0.00006 0.00028 0.00190 0.00218 1.21521 D7 1.03759 0.00000 0.00035 0.00143 0.00178 1.03937 D8 -3.11740 -0.00004 -0.00058 0.00302 0.00245 -3.11496 D9 -0.89951 -0.00001 0.00032 0.00100 0.00133 -0.89818 D10 1.07217 0.00006 0.00039 0.00032 0.00071 1.07289 D11 -0.96825 -0.00002 0.00017 -0.00049 -0.00033 -0.96858 D12 -3.09720 0.00000 0.00046 -0.00079 -0.00033 -3.09753 D13 -3.08162 0.00000 -0.00040 0.00146 0.00106 -3.08056 D14 1.16114 -0.00008 -0.00063 0.00064 0.00001 1.16116 D15 -0.96781 -0.00006 -0.00033 0.00034 0.00001 -0.96780 D16 -1.15091 0.00009 -0.00031 0.00225 0.00194 -1.14897 D17 3.09186 0.00000 -0.00054 0.00144 0.00090 3.09276 D18 0.96291 0.00003 -0.00024 0.00114 0.00089 0.96380 D19 -1.15248 0.00010 0.00049 0.00262 0.00311 -1.14937 D20 3.09826 0.00008 0.00079 0.00192 0.00271 3.10097 D21 1.07225 -0.00002 0.00120 0.00036 0.00156 1.07382 D22 -0.86205 0.00000 0.00021 -0.00081 -0.00060 -0.86265 D23 -3.04974 -0.00004 0.00050 -0.00249 -0.00199 -3.05173 D24 1.07726 0.00006 0.00023 -0.00038 -0.00015 1.07712 D25 1.26046 -0.00005 0.00008 -0.00147 -0.00139 1.25907 D26 -0.92723 -0.00009 0.00037 -0.00315 -0.00278 -0.93001 D27 -3.08341 0.00001 0.00010 -0.00104 -0.00094 -3.08435 D28 -2.99323 0.00001 0.00030 -0.00081 -0.00051 -2.99373 D29 1.10227 -0.00003 0.00058 -0.00248 -0.00190 1.10037 D30 -1.05391 0.00008 0.00032 -0.00037 -0.00005 -1.05397 D31 1.09458 0.00000 -0.00029 0.00083 0.00055 1.09512 D32 -0.99396 -0.00003 -0.00025 0.00039 0.00013 -0.99383 D33 -3.10276 0.00000 -0.00023 0.00069 0.00046 -3.10230 D34 -1.08548 -0.00001 0.00007 -0.00095 -0.00088 -1.08636 D35 3.10916 -0.00004 0.00010 -0.00140 -0.00129 3.10787 D36 1.00037 -0.00001 0.00012 -0.00109 -0.00096 0.99941 D37 -3.02813 0.00003 0.00019 -0.00110 -0.00091 -3.02904 D38 1.16651 0.00000 0.00022 -0.00155 -0.00133 1.16519 D39 -0.94228 0.00002 0.00024 -0.00124 -0.00100 -0.94328 D40 1.06054 -0.00006 0.00288 -0.00310 -0.00022 1.06031 D41 3.09783 0.00004 0.00271 -0.00183 0.00088 3.09871 D42 -1.13504 0.00010 0.00253 -0.00091 0.00162 -1.13342 D43 1.88037 0.00030 0.01890 0.01640 0.03530 1.91566 Item Value Threshold Converged? Maximum Force 0.001141 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.044314 0.001800 NO RMS Displacement 0.006314 0.001200 NO Predicted change in Energy=-1.094076D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.690382 2.152502 1.296816 2 6 0 -2.138168 1.324028 0.748717 3 1 0 -2.564557 0.631115 1.474061 4 1 0 -2.937697 1.720603 0.123626 5 6 0 -1.086261 0.638624 -0.104414 6 1 0 -0.666899 1.355383 -0.814202 7 6 0 0.035812 0.034557 0.730480 8 1 0 -0.381991 -0.724436 1.393030 9 1 0 0.470391 0.812517 1.359988 10 6 0 1.139651 -0.608018 -0.086762 11 1 0 0.715613 -1.282075 -0.829588 12 6 0 2.183657 -1.310900 0.753116 13 1 0 1.717070 -2.130164 1.298964 14 1 0 2.626254 -0.620688 1.470100 15 1 0 2.973019 -1.720588 0.124915 16 8 0 -1.654051 -0.318540 -0.998515 17 8 0 -2.217216 -1.387725 -0.237733 18 1 0 -3.158108 -1.243100 -0.374851 19 8 0 1.786308 0.395399 -0.939894 20 8 0 2.332170 1.355430 -0.254985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089630 0.000000 3 H 1.763580 1.089981 0.000000 4 H 1.765986 1.089613 1.774794 0.000000 5 C 2.149473 1.517933 2.162637 2.156500 0.000000 6 H 2.477764 2.146703 3.059709 2.483834 1.092431 7 C 2.790371 2.527698 2.769605 3.471711 1.523481 8 H 3.161948 2.774077 2.570540 3.757823 2.143891 9 H 2.543323 2.727614 3.042503 3.737415 2.144266 10 C 4.188538 3.895501 4.206278 4.700160 2.551296 11 H 4.701779 4.174553 4.441465 4.824040 2.731614 12 C 5.224839 5.061723 5.180417 5.984525 3.902355 13 H 5.472838 5.205485 5.097808 6.154403 4.182621 14 H 5.133610 5.196348 5.339620 6.184835 4.224657 15 H 6.174260 5.981894 6.165667 6.839470 4.700663 16 O 3.372820 2.446471 2.800803 2.658017 1.427573 17 O 3.894303 2.886683 2.669569 3.211133 2.324419 18 H 4.059409 2.982085 2.698789 3.013403 2.811863 19 O 4.491954 4.372102 4.981241 5.020305 3.001472 20 O 4.384556 4.581738 5.243297 5.296054 3.496020 6 7 8 9 10 6 H 0.000000 7 C 2.150448 0.000000 8 H 3.046095 1.090689 0.000000 9 H 2.513013 1.091036 1.757803 0.000000 10 C 2.765454 1.516327 2.125731 2.135162 0.000000 11 H 2.977879 2.151619 2.540813 3.040015 1.089014 12 C 4.206094 2.534563 2.708502 2.795080 1.513073 13 H 4.722056 2.799253 2.528038 3.196451 2.137891 14 H 4.468529 2.772503 3.011020 2.591128 2.152666 15 H 4.857215 3.474828 3.722436 3.768975 2.154961 16 O 1.952039 2.443305 2.739047 3.369730 2.952941 17 O 3.203192 2.834865 2.543106 3.823219 3.449534 18 H 3.626467 3.613211 3.331852 4.516772 4.353970 19 O 2.637346 2.446342 3.376105 2.682365 1.467257 20 O 3.050760 2.826501 3.795849 2.523710 2.303374 11 12 13 14 15 11 H 0.000000 12 C 2.158921 0.000000 13 H 2.500581 1.089425 0.000000 14 H 3.062115 1.089197 1.770429 0.000000 15 H 2.489830 1.088840 1.767357 1.771877 0.000000 16 O 2.563638 4.333704 4.463725 4.950390 4.963628 17 O 2.993817 4.511692 4.288502 5.192710 5.213525 18 H 3.900515 5.459978 5.230286 6.103284 6.169966 19 O 1.993106 2.436314 3.375758 2.747001 2.649434 20 O 3.146404 2.854407 3.865549 2.639593 3.164948 16 17 18 19 20 16 O 0.000000 17 O 1.427971 0.000000 18 H 1.872419 0.961767 0.000000 19 O 3.514144 4.438554 5.239389 0.000000 20 O 4.386909 5.312448 6.075350 1.299510 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 1.690237 -2.152302 1.309689 2 6 0 2.137713 -1.320733 0.766042 3 1 0 2.557569 -0.628007 1.495364 4 1 0 2.942070 -1.712650 0.144216 5 6 0 1.087697 -0.637247 -0.090949 6 1 0 0.674877 -1.353830 -0.804738 7 6 0 -0.041112 -0.039611 0.739482 8 1 0 0.370236 0.719320 1.406130 9 1 0 -0.476007 -0.820820 1.364732 10 6 0 -1.143083 0.600757 -0.082004 11 1 0 -0.717726 1.278309 -0.820886 12 6 0 -2.194236 1.297495 0.754072 13 1 0 -1.733719 2.117177 1.304429 14 1 0 -2.637951 0.603782 1.466973 15 1 0 -2.981837 1.705715 0.122713 16 8 0 1.656509 0.324344 -0.979634 17 8 0 2.211495 1.393776 -0.213210 18 1 0 3.153653 1.253124 -0.345693 19 8 0 -1.781324 -0.402997 -0.941055 20 8 0 -2.327090 -1.366845 -0.261449 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5074539 0.9787661 0.8591738 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 501.9477687570 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 = 501.9356453103 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.49D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001090 0.000214 0.000206 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) = -497.867127107 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 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 0.000011072 0.000011779 -0.000010853 2 6 0.000006351 -0.000020831 -0.000009520 3 1 0.000044726 0.000019515 -0.000061162 4 1 0.000013585 -0.000011055 0.000009355 5 6 -0.000008675 0.000032578 0.000186681 6 1 -0.000043996 -0.000047544 0.000053672 7 6 -0.000055362 -0.000023488 0.000122720 8 1 -0.000032027 0.000021883 -0.000066718 9 1 -0.000003955 -0.000079467 -0.000064428 10 6 0.000017963 0.000137432 -0.000029766 11 1 -0.000014077 -0.000019578 0.000093673 12 6 -0.000007444 -0.000071146 0.000034046 13 1 0.000010501 0.000009933 -0.000011336 14 1 -0.000049461 0.000001264 -0.000059982 15 1 -0.000008817 0.000000930 -0.000001884 16 8 -0.000094262 -0.000050528 -0.000203703 17 8 -0.000010304 -0.000097197 0.000088631 18 1 0.000095489 0.000100596 -0.000026297 19 8 -0.000139829 -0.000321362 -0.000196647 20 8 0.000268522 0.000406288 0.000153520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406288 RMS 0.000103307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000494517 RMS 0.000076700 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= -9.20D-06 DEPred=-1.09D-05 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 3.71D-02 DXNew= 8.4853D-01 1.1145D-01 Trust test= 8.41D-01 RLast= 3.71D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00314 0.00403 0.00415 0.00471 0.00562 Eigenvalues --- 0.00668 0.01169 0.03419 0.03837 0.04306 Eigenvalues --- 0.04640 0.04675 0.04832 0.05578 0.05647 Eigenvalues --- 0.05717 0.05812 0.07606 0.07788 0.08545 Eigenvalues --- 0.12408 0.15825 0.15979 0.16000 0.16000 Eigenvalues --- 0.16006 0.16078 0.16142 0.17157 0.17535 Eigenvalues --- 0.19563 0.20304 0.22034 0.25608 0.28354 Eigenvalues --- 0.29228 0.29895 0.30015 0.31851 0.33549 Eigenvalues --- 0.33971 0.34105 0.34118 0.34162 0.34197 Eigenvalues --- 0.34231 0.34261 0.34324 0.34546 0.35630 Eigenvalues --- 0.36737 0.43987 0.50692 0.57454 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.00476354D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83895 0.13918 0.02187 Iteration 1 RMS(Cart)= 0.00143567 RMS(Int)= 0.00000321 Iteration 2 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05910 0.00001 -0.00011 0.00019 0.00008 2.05918 R2 2.05977 -0.00007 -0.00018 0.00011 -0.00007 2.05970 R3 2.05907 -0.00002 -0.00013 0.00016 0.00003 2.05910 R4 2.86848 -0.00009 -0.00016 -0.00006 -0.00022 2.86826 R5 2.06440 -0.00008 -0.00007 -0.00008 -0.00016 2.06424 R6 2.87896 -0.00005 -0.00007 -0.00009 -0.00015 2.87881 R7 2.69772 0.00012 -0.00012 0.00055 0.00043 2.69815 R8 2.06110 -0.00004 -0.00012 0.00008 -0.00004 2.06106 R9 2.06176 -0.00010 -0.00013 -0.00003 -0.00016 2.06160 R10 2.86544 0.00000 -0.00011 0.00013 0.00002 2.86546 R11 2.05794 -0.00005 -0.00008 0.00000 -0.00008 2.05786 R12 2.85929 -0.00003 -0.00015 0.00009 -0.00006 2.85923 R13 2.77271 0.00014 0.00012 0.00021 0.00032 2.77304 R14 2.05871 -0.00002 -0.00012 0.00015 0.00003 2.05875 R15 2.05828 -0.00006 -0.00013 0.00007 -0.00006 2.05822 R16 2.05761 -0.00001 -0.00011 0.00016 0.00005 2.05766 R17 2.69847 0.00000 0.00015 -0.00007 0.00007 2.69855 R18 1.81748 -0.00007 -0.00031 0.00040 0.00009 1.81756 R19 2.45572 0.00049 -0.00027 0.00120 0.00093 2.45665 A1 1.88533 0.00003 0.00017 -0.00012 0.00005 1.88538 A2 1.88956 0.00000 0.00003 0.00001 0.00004 1.88959 A3 1.91903 -0.00001 -0.00002 0.00000 -0.00002 1.91901 A4 1.90297 0.00002 -0.00005 0.00018 0.00012 1.90309 A5 1.93698 -0.00005 -0.00015 -0.00001 -0.00016 1.93682 A6 1.92880 0.00001 0.00004 -0.00006 -0.00002 1.92878 A7 1.91233 -0.00001 -0.00009 -0.00013 -0.00021 1.91212 A8 1.96214 0.00000 0.00016 -0.00020 -0.00004 1.96210 A9 1.95966 0.00001 0.00006 0.00004 0.00010 1.95976 A10 1.91079 0.00001 -0.00021 0.00027 0.00006 1.91085 A11 1.75754 -0.00001 -0.00005 -0.00005 -0.00010 1.75744 A12 1.95014 0.00001 0.00007 0.00010 0.00017 1.95031 A13 1.90359 -0.00004 -0.00004 -0.00032 -0.00036 1.90323 A14 1.90375 0.00003 -0.00003 0.00035 0.00032 1.90407 A15 1.99197 0.00000 0.00018 -0.00042 -0.00024 1.99172 A16 1.87369 0.00002 -0.00008 0.00045 0.00037 1.87406 A17 1.88742 0.00002 0.00007 -0.00004 0.00003 1.88745 A18 1.89988 -0.00003 -0.00010 0.00003 -0.00007 1.89981 A19 1.92461 -0.00005 -0.00019 -0.00046 -0.00065 1.92395 A20 1.98229 -0.00002 0.00016 -0.00025 -0.00009 1.98220 A21 1.92240 0.00012 0.00006 0.00098 0.00104 1.92344 A22 1.93881 0.00000 -0.00017 -0.00030 -0.00047 1.93834 A23 1.77041 0.00000 0.00000 0.00012 0.00012 1.77053 A24 1.91382 -0.00004 0.00013 -0.00002 0.00010 1.91393 A25 1.90916 0.00002 -0.00002 0.00016 0.00013 1.90929 A26 1.92986 -0.00007 -0.00006 -0.00034 -0.00040 1.92946 A27 1.93344 0.00000 0.00009 -0.00016 -0.00007 1.93337 A28 1.89733 0.00003 -0.00001 0.00019 0.00017 1.89750 A29 1.89295 0.00000 -0.00002 0.00010 0.00008 1.89303 A30 1.90036 0.00003 0.00003 0.00008 0.00010 1.90046 A31 1.90202 -0.00015 -0.00010 -0.00021 -0.00031 1.90171 A32 1.76937 -0.00021 -0.00026 -0.00069 -0.00095 1.76842 A33 1.96481 0.00031 0.00046 0.00019 0.00065 1.96545 D1 -1.04557 0.00000 -0.00029 0.00103 0.00074 -1.04484 D2 1.08329 -0.00001 -0.00050 0.00114 0.00064 1.08392 D3 -2.98312 0.00001 -0.00022 0.00114 0.00092 -2.98220 D4 -3.13043 0.00000 -0.00039 0.00118 0.00079 -3.12964 D5 -1.00157 -0.00001 -0.00060 0.00129 0.00069 -1.00088 D6 1.21521 0.00001 -0.00032 0.00129 0.00097 1.21619 D7 1.03937 0.00000 -0.00025 0.00100 0.00075 1.04012 D8 -3.11496 0.00000 -0.00046 0.00112 0.00066 -3.11430 D9 -0.89818 0.00002 -0.00018 0.00112 0.00094 -0.89724 D10 1.07289 0.00002 -0.00007 0.00093 0.00086 1.07374 D11 -0.96858 0.00000 0.00007 0.00037 0.00044 -0.96813 D12 -3.09753 0.00002 0.00011 0.00036 0.00046 -3.09707 D13 -3.08056 0.00000 -0.00022 0.00082 0.00060 -3.07996 D14 1.16116 -0.00001 -0.00007 0.00026 0.00019 1.16135 D15 -0.96780 0.00000 -0.00004 0.00025 0.00021 -0.96759 D16 -1.14897 0.00000 -0.00035 0.00096 0.00061 -1.14836 D17 3.09276 -0.00002 -0.00021 0.00040 0.00019 3.09295 D18 0.96380 0.00000 -0.00017 0.00039 0.00021 0.96401 D19 -1.14937 -0.00001 -0.00044 0.00047 0.00002 -1.14935 D20 3.10097 0.00000 -0.00035 0.00063 0.00028 3.10125 D21 1.07382 0.00000 -0.00011 0.00031 0.00020 1.07401 D22 -0.86265 -0.00002 0.00012 -0.00152 -0.00140 -0.86405 D23 -3.05173 0.00004 0.00038 -0.00056 -0.00018 -3.05191 D24 1.07712 0.00002 0.00005 -0.00110 -0.00105 1.07607 D25 1.25907 -0.00005 0.00023 -0.00224 -0.00200 1.25706 D26 -0.93001 0.00000 0.00049 -0.00127 -0.00078 -0.93080 D27 -3.08435 -0.00002 0.00016 -0.00182 -0.00165 -3.08601 D28 -2.99373 -0.00004 0.00012 -0.00171 -0.00159 -2.99532 D29 1.10037 0.00002 0.00037 -0.00075 -0.00037 1.10000 D30 -1.05397 0.00000 0.00005 -0.00129 -0.00124 -1.05521 D31 1.09512 -0.00007 -0.00012 -0.00104 -0.00116 1.09396 D32 -0.99383 -0.00007 -0.00005 -0.00116 -0.00121 -0.99504 D33 -3.10230 -0.00006 -0.00010 -0.00092 -0.00103 -3.10332 D34 -1.08636 0.00001 0.00015 0.00001 0.00016 -1.08620 D35 3.10787 0.00002 0.00022 -0.00011 0.00011 3.10798 D36 0.99941 0.00003 0.00017 0.00013 0.00030 0.99970 D37 -3.02904 0.00004 0.00017 0.00005 0.00021 -3.02883 D38 1.16519 0.00004 0.00024 -0.00007 0.00017 1.16535 D39 -0.94328 0.00005 0.00019 0.00016 0.00035 -0.94292 D40 1.06031 0.00003 0.00037 0.00322 0.00359 1.06390 D41 3.09871 0.00002 0.00017 0.00316 0.00333 3.10204 D42 -1.13342 0.00001 0.00003 0.00286 0.00289 -1.13053 D43 1.91566 -0.00006 -0.00352 -0.00229 -0.00581 1.90985 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.007528 0.001800 NO RMS Displacement 0.001436 0.001200 NO Predicted change in Energy=-1.201239D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.691152 2.152107 1.296581 2 6 0 -2.138585 1.323315 0.748589 3 1 0 -2.564538 0.630242 1.473982 4 1 0 -2.938279 1.719413 0.123376 5 6 0 -1.086419 0.638291 -0.104324 6 1 0 -0.666989 1.355420 -0.813568 7 6 0 0.035350 0.034141 0.730772 8 1 0 -0.382842 -0.725589 1.392193 9 1 0 0.469524 0.811584 1.361048 10 6 0 1.139681 -0.607480 -0.086574 11 1 0 0.715544 -1.282039 -0.828830 12 6 0 2.183691 -1.310354 0.753251 13 1 0 1.717159 -2.129418 1.299480 14 1 0 2.626354 -0.619740 1.469754 15 1 0 2.972885 -1.720240 0.124923 16 8 0 -1.653826 -0.318592 -0.999328 17 8 0 -2.217308 -1.387956 -0.238963 18 1 0 -3.158139 -1.239341 -0.372520 19 8 0 1.786349 0.395524 -0.940476 20 8 0 2.336154 1.354636 -0.256497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089673 0.000000 3 H 1.763618 1.089946 0.000000 4 H 1.766057 1.089630 1.774855 0.000000 5 C 2.149389 1.517818 2.162395 2.156399 0.000000 6 H 2.477166 2.146383 3.059324 2.483769 1.092347 7 C 2.790471 2.527505 2.768956 3.471533 1.523400 8 H 3.162586 2.773962 2.569973 3.757418 2.143538 9 H 2.543556 2.727491 3.041574 3.737527 2.144366 10 C 4.188324 3.895189 4.205774 4.699816 2.551036 11 H 4.701374 4.173987 4.440574 4.823466 2.731235 12 C 5.224772 5.061452 5.179869 5.984212 3.902085 13 H 5.472480 5.204959 5.096970 6.153845 4.182215 14 H 5.133613 5.196170 5.339273 6.184618 4.224339 15 H 6.174228 5.981581 6.165045 6.839084 4.700337 16 O 3.372973 2.446644 2.801240 2.657771 1.427799 17 O 3.894455 2.886598 2.669807 3.210425 2.324375 18 H 4.054611 2.977177 2.693932 3.008069 2.808818 19 O 4.492552 4.372510 4.981458 5.020615 3.001813 20 O 4.389442 4.586334 5.247484 5.300660 3.500044 6 7 8 9 10 6 H 0.000000 7 C 2.150359 0.000000 8 H 3.045771 1.090666 0.000000 9 H 2.513241 1.090950 1.757953 0.000000 10 C 2.765060 1.516338 2.125743 2.135056 0.000000 11 H 2.977888 2.151128 2.539495 3.039630 1.088974 12 C 4.205668 2.534470 2.708743 2.794710 1.513041 13 H 4.721570 2.798731 2.527713 3.195289 2.137971 14 H 4.467765 2.772536 3.012056 2.590834 2.152325 15 H 4.856865 3.474769 3.722393 3.768946 2.154902 16 O 1.952094 2.443560 2.738690 3.370059 2.953009 17 O 3.203088 2.834999 2.542571 3.823229 3.449890 18 H 3.623967 3.610732 3.328727 4.513479 4.353420 19 O 2.637494 2.447380 3.376927 2.684055 1.467428 20 O 3.054373 2.830565 3.799796 2.528965 2.304413 11 12 13 14 15 11 H 0.000000 12 C 2.158526 0.000000 13 H 2.500197 1.089442 0.000000 14 H 3.061588 1.089163 1.770524 0.000000 15 H 2.489428 1.088867 1.767445 1.771936 0.000000 16 O 2.563438 4.333781 4.463983 4.950455 4.963367 17 O 2.993457 4.512128 4.289126 5.193355 5.213534 18 H 3.900700 5.459628 5.230329 6.102314 6.169940 19 O 1.993315 2.436516 3.376022 2.746922 2.649415 20 O 3.147379 2.853945 3.865598 2.638621 3.163190 16 17 18 19 20 16 O 0.000000 17 O 1.428009 0.000000 18 H 1.871797 0.961814 0.000000 19 O 3.514006 4.438716 5.238637 0.000000 20 O 4.389924 5.315650 6.076959 1.300003 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 1.690834 -2.152088 1.310357 2 6 0 2.138145 -1.320517 0.766491 3 1 0 2.557849 -0.627514 1.495584 4 1 0 2.942484 -1.712404 0.144591 5 6 0 1.087984 -0.637385 -0.090401 6 1 0 0.674806 -1.354455 -0.803364 7 6 0 -0.040256 -0.039052 0.740153 8 1 0 0.371781 0.720719 1.405380 9 1 0 -0.474919 -0.819406 1.366482 10 6 0 -1.142611 0.600415 -0.081538 11 1 0 -0.717036 1.278094 -0.820119 12 6 0 -2.193470 1.297738 0.754362 13 1 0 -1.732708 2.117265 1.304779 14 1 0 -2.637380 0.603994 1.467061 15 1 0 -2.980849 1.706181 0.122825 16 8 0 1.656612 0.323459 -0.980373 17 8 0 2.212317 1.393162 -0.214779 18 1 0 3.154353 1.248188 -0.343763 19 8 0 -1.781252 -0.403021 -0.940956 20 8 0 -2.331173 -1.365571 -0.261918 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5080381 0.9780179 0.8588387 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 501.8876162549 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 = 501.8754897379 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.49D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000153 -0.000073 0.000185 Ang= 0.03 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) = -497.867128067 A.U. after 13 cycles NFock= 13 Conv=0.59D-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 -0.000006204 -0.000015934 -0.000023120 2 6 -0.000027873 -0.000006169 -0.000005187 3 1 0.000014069 0.000022989 -0.000025717 4 1 0.000015007 -0.000007453 0.000023607 5 6 0.000011070 0.000071336 0.000047562 6 1 -0.000006935 -0.000015301 0.000014708 7 6 0.000018312 0.000018465 -0.000030705 8 1 0.000013297 0.000011673 -0.000035269 9 1 -0.000010029 -0.000009235 -0.000014546 10 6 0.000084948 0.000039836 -0.000029050 11 1 0.000001897 0.000012515 0.000007452 12 6 0.000020717 -0.000030499 0.000025709 13 1 0.000012675 0.000027317 -0.000020126 14 1 -0.000013827 -0.000021155 -0.000026098 15 1 -0.000016684 0.000007768 0.000019631 16 8 0.000032211 -0.000001029 0.000005189 17 8 -0.000135692 0.000014734 -0.000028782 18 1 0.000097560 -0.000041455 0.000034945 19 8 -0.000071795 -0.000075030 0.000036493 20 8 -0.000032725 -0.000003373 0.000023303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135692 RMS 0.000035917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135036 RMS 0.000026878 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= -9.60D-07 DEPred=-1.20D-06 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 9.91D-03 DXNew= 8.4853D-01 2.9721D-02 Trust test= 7.99D-01 RLast= 9.91D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00310 0.00383 0.00415 0.00471 0.00640 Eigenvalues --- 0.00659 0.01169 0.03398 0.03819 0.04306 Eigenvalues --- 0.04625 0.04671 0.04809 0.05576 0.05650 Eigenvalues --- 0.05718 0.05812 0.07603 0.07809 0.08542 Eigenvalues --- 0.12404 0.15793 0.15964 0.16000 0.16001 Eigenvalues --- 0.16029 0.16073 0.16159 0.17477 0.18310 Eigenvalues --- 0.19764 0.20517 0.22536 0.25479 0.28824 Eigenvalues --- 0.29205 0.29822 0.30085 0.31587 0.33619 Eigenvalues --- 0.33982 0.34099 0.34123 0.34163 0.34202 Eigenvalues --- 0.34234 0.34273 0.34417 0.35015 0.35812 Eigenvalues --- 0.37746 0.43774 0.52915 0.54234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.23842562D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80810 0.15980 0.03166 0.00044 Iteration 1 RMS(Cart)= 0.00080969 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 -0.00003 -0.00003 -0.00002 -0.00005 2.05913 R2 2.05970 -0.00004 -0.00001 -0.00008 -0.00009 2.05960 R3 2.05910 -0.00003 -0.00003 -0.00003 -0.00006 2.05904 R4 2.86826 -0.00002 0.00002 -0.00009 -0.00006 2.86820 R5 2.06424 -0.00002 0.00002 -0.00009 -0.00007 2.06416 R6 2.87881 -0.00001 0.00003 -0.00006 -0.00003 2.87878 R7 2.69815 0.00001 -0.00011 0.00020 0.00009 2.69824 R8 2.06106 -0.00003 -0.00001 -0.00008 -0.00009 2.06097 R9 2.06160 -0.00002 0.00001 -0.00008 -0.00007 2.06153 R10 2.86546 -0.00001 -0.00001 -0.00001 -0.00002 2.86544 R11 2.05786 -0.00001 0.00000 -0.00005 -0.00004 2.05782 R12 2.85923 0.00001 0.00000 0.00003 0.00003 2.85926 R13 2.77304 -0.00014 -0.00005 -0.00025 -0.00029 2.77274 R14 2.05875 -0.00004 -0.00002 -0.00006 -0.00008 2.05867 R15 2.05822 -0.00004 -0.00001 -0.00009 -0.00009 2.05813 R16 2.05766 -0.00003 -0.00003 -0.00003 -0.00006 2.05760 R17 2.69855 0.00004 0.00000 0.00005 0.00004 2.69859 R18 1.81756 -0.00011 -0.00007 -0.00008 -0.00015 1.81741 R19 2.45665 0.00000 -0.00023 0.00033 0.00010 2.45675 A1 1.88538 0.00001 0.00002 0.00001 0.00003 1.88541 A2 1.88959 0.00000 0.00000 -0.00003 -0.00003 1.88956 A3 1.91901 -0.00001 0.00000 -0.00007 -0.00007 1.91894 A4 1.90309 -0.00001 -0.00004 0.00004 0.00000 1.90309 A5 1.93682 0.00000 0.00001 -0.00002 -0.00001 1.93681 A6 1.92878 0.00001 0.00001 0.00007 0.00008 1.92886 A7 1.91212 -0.00001 0.00003 -0.00009 -0.00005 1.91206 A8 1.96210 0.00004 0.00004 0.00010 0.00014 1.96224 A9 1.95976 -0.00001 -0.00001 -0.00001 -0.00002 1.95974 A10 1.91085 -0.00001 -0.00004 0.00004 0.00000 1.91085 A11 1.75744 0.00001 0.00001 0.00001 0.00001 1.75746 A12 1.95031 -0.00003 -0.00003 -0.00006 -0.00009 1.95022 A13 1.90323 -0.00001 0.00006 -0.00016 -0.00010 1.90313 A14 1.90407 -0.00002 -0.00007 0.00006 -0.00001 1.90406 A15 1.99172 0.00004 0.00009 0.00004 0.00013 1.99185 A16 1.87406 0.00001 -0.00009 0.00020 0.00011 1.87417 A17 1.88745 -0.00002 0.00000 -0.00011 -0.00011 1.88734 A18 1.89981 -0.00001 0.00000 -0.00002 -0.00002 1.89979 A19 1.92395 0.00001 0.00009 -0.00013 -0.00003 1.92392 A20 1.98220 0.00002 0.00005 0.00000 0.00005 1.98226 A21 1.92344 -0.00007 -0.00020 -0.00001 -0.00020 1.92324 A22 1.93834 -0.00002 0.00006 -0.00011 -0.00005 1.93828 A23 1.77053 0.00001 -0.00002 0.00005 0.00002 1.77055 A24 1.91393 0.00005 0.00001 0.00020 0.00021 1.91414 A25 1.90929 -0.00001 -0.00003 0.00001 -0.00002 1.90927 A26 1.92946 0.00000 0.00007 -0.00013 -0.00006 1.92940 A27 1.93337 0.00001 0.00003 0.00002 0.00005 1.93342 A28 1.89750 0.00000 -0.00004 0.00007 0.00003 1.89753 A29 1.89303 0.00000 -0.00002 0.00002 0.00000 1.89303 A30 1.90046 0.00000 -0.00002 0.00002 0.00000 1.90047 A31 1.90171 0.00003 0.00002 0.00011 0.00013 1.90184 A32 1.76842 0.00006 0.00014 0.00011 0.00025 1.76867 A33 1.96545 -0.00008 -0.00003 -0.00010 -0.00013 1.96532 D1 -1.04484 0.00000 -0.00021 0.00064 0.00043 -1.04440 D2 1.08392 0.00001 -0.00021 0.00070 0.00049 1.08441 D3 -2.98220 0.00000 -0.00023 0.00069 0.00046 -2.98174 D4 -3.12964 0.00000 -0.00023 0.00068 0.00045 -3.12919 D5 -1.00088 0.00001 -0.00024 0.00074 0.00050 -1.00038 D6 1.21619 0.00000 -0.00026 0.00073 0.00047 1.21666 D7 1.04012 0.00000 -0.00020 0.00060 0.00040 1.04052 D8 -3.11430 0.00001 -0.00021 0.00065 0.00045 -3.11386 D9 -0.89724 0.00000 -0.00022 0.00064 0.00042 -0.89682 D10 1.07374 0.00000 -0.00019 0.00083 0.00064 1.07438 D11 -0.96813 0.00000 -0.00007 0.00064 0.00057 -0.96756 D12 -3.09707 0.00000 -0.00008 0.00059 0.00051 -3.09656 D13 -3.07996 0.00001 -0.00015 0.00081 0.00066 -3.07930 D14 1.16135 0.00001 -0.00004 0.00063 0.00059 1.16194 D15 -0.96759 0.00000 -0.00004 0.00058 0.00054 -0.96705 D16 -1.14836 0.00000 -0.00018 0.00081 0.00063 -1.14773 D17 3.09295 0.00000 -0.00007 0.00063 0.00056 3.09351 D18 0.96401 0.00000 -0.00007 0.00057 0.00050 0.96452 D19 -1.14935 -0.00001 -0.00010 0.00013 0.00003 -1.14932 D20 3.10125 0.00000 -0.00014 0.00023 0.00009 3.10134 D21 1.07401 0.00001 -0.00008 0.00021 0.00012 1.07414 D22 -0.86405 0.00001 0.00029 -0.00071 -0.00042 -0.86447 D23 -3.05191 0.00001 0.00010 -0.00047 -0.00037 -3.05227 D24 1.07607 -0.00002 0.00021 -0.00073 -0.00052 1.07555 D25 1.25706 0.00001 0.00043 -0.00097 -0.00054 1.25652 D26 -0.93080 0.00001 0.00024 -0.00073 -0.00048 -0.93128 D27 -3.08601 -0.00002 0.00035 -0.00099 -0.00064 -3.08665 D28 -2.99532 0.00001 0.00032 -0.00080 -0.00048 -2.99581 D29 1.10000 0.00000 0.00013 -0.00056 -0.00043 1.09957 D30 -1.05521 -0.00002 0.00024 -0.00082 -0.00058 -1.05579 D31 1.09396 0.00002 0.00021 -0.00027 -0.00007 1.09389 D32 -0.99504 0.00002 0.00023 -0.00028 -0.00006 -0.99510 D33 -3.10332 0.00002 0.00018 -0.00023 -0.00005 -3.10337 D34 -1.08620 0.00000 0.00000 -0.00002 -0.00002 -1.08622 D35 3.10798 0.00000 0.00002 -0.00003 -0.00001 3.10797 D36 0.99970 0.00000 -0.00003 0.00002 0.00000 0.99970 D37 -3.02883 -0.00002 -0.00001 -0.00013 -0.00014 -3.02897 D38 1.16535 -0.00002 0.00001 -0.00014 -0.00012 1.16523 D39 -0.94292 -0.00002 -0.00004 -0.00008 -0.00012 -0.94304 D40 1.06390 -0.00001 -0.00067 -0.00159 -0.00226 1.06164 D41 3.10204 -0.00002 -0.00066 -0.00171 -0.00237 3.09966 D42 -1.13053 -0.00002 -0.00060 -0.00173 -0.00233 -1.13286 D43 1.90985 0.00000 0.00003 -0.00095 -0.00092 1.90893 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.005573 0.001800 NO RMS Displacement 0.000810 0.001200 YES Predicted change in Energy=-1.650687D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.690630 2.152492 1.295954 2 6 0 -2.138213 1.323534 0.748392 3 1 0 -2.564059 0.630786 1.474084 4 1 0 -2.937972 1.719460 0.123208 5 6 0 -1.086195 0.638157 -0.104363 6 1 0 -0.666570 1.355121 -0.813599 7 6 0 0.035396 0.033657 0.730686 8 1 0 -0.382993 -0.726358 1.391579 9 1 0 0.469419 0.810812 1.361359 10 6 0 1.139940 -0.607721 -0.086543 11 1 0 0.715997 -1.282329 -0.828832 12 6 0 2.184006 -1.310492 0.753325 13 1 0 1.717555 -2.129606 1.299464 14 1 0 2.626462 -0.619830 1.469835 15 1 0 2.973307 -1.720236 0.125089 16 8 0 -1.653850 -0.318658 -0.999360 17 8 0 -2.217801 -1.387878 -0.239095 18 1 0 -3.158552 -1.238646 -0.371938 19 8 0 1.786160 0.395506 -0.940255 20 8 0 2.333204 1.356154 -0.256119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089645 0.000000 3 H 1.763575 1.089896 0.000000 4 H 1.765987 1.089599 1.774792 0.000000 5 C 2.149288 1.517786 2.162321 2.156405 0.000000 6 H 2.476835 2.146286 3.059185 2.483871 1.092308 7 C 2.790727 2.527582 2.768821 3.471582 1.523383 8 H 3.163359 2.774264 2.570155 3.757487 2.143417 9 H 2.543659 2.727335 3.040905 3.737509 2.144315 10 C 4.188341 3.895272 4.205836 4.699907 2.551118 11 H 4.701550 4.174287 4.440968 4.823754 2.731486 12 C 5.224894 5.061590 5.179978 5.984339 3.902189 13 H 5.472852 5.205267 5.097301 6.154090 4.182375 14 H 5.133546 5.196082 5.339060 6.184546 4.224269 15 H 6.174242 5.981695 6.165186 6.839205 4.700449 16 O 3.372892 2.446638 2.801401 2.657640 1.427846 17 O 3.894676 2.886731 2.670184 3.210211 2.324543 18 H 4.054193 2.976743 2.693696 3.007360 2.808675 19 O 4.491737 4.371894 4.980842 5.020082 3.001335 20 O 4.385696 4.582977 5.244325 5.297280 3.497262 6 7 8 9 10 6 H 0.000000 7 C 2.150312 0.000000 8 H 3.045616 1.090620 0.000000 9 H 2.513402 1.090915 1.757957 0.000000 10 C 2.764930 1.516326 2.125616 2.135007 0.000000 11 H 2.977896 2.151077 2.539116 3.039569 1.088952 12 C 4.205535 2.534516 2.708887 2.794538 1.513056 13 H 4.721484 2.798727 2.527824 3.194954 2.137940 14 H 4.467501 2.772545 3.012357 2.590625 2.152256 15 H 4.856713 3.474796 3.722438 3.768822 2.154928 16 O 1.952117 2.443509 2.738226 3.370010 2.953312 17 O 3.203187 2.835160 2.542287 3.823198 3.450556 18 H 3.623902 3.610519 3.328087 4.512957 4.353912 19 O 2.636814 2.447070 3.376574 2.683973 1.467273 20 O 3.051136 2.828905 3.798617 2.527317 2.304222 11 12 13 14 15 11 H 0.000000 12 C 2.158486 0.000000 13 H 2.500128 1.089400 0.000000 14 H 3.061478 1.089113 1.770469 0.000000 15 H 2.489413 1.088837 1.767386 1.771873 0.000000 16 O 2.563965 4.334141 4.464358 4.950626 4.963808 17 O 2.994345 4.512958 4.290029 5.193960 5.214470 18 H 3.901640 5.460248 5.231044 6.102578 6.170792 19 O 1.993187 2.436581 3.375980 2.746916 2.649649 20 O 3.147213 2.855212 3.866443 2.639968 3.165316 16 17 18 19 20 16 O 0.000000 17 O 1.428032 0.000000 18 H 1.871942 0.961733 0.000000 19 O 3.513857 4.438894 5.238665 0.000000 20 O 4.387938 5.314287 6.075014 1.300055 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 1.689976 -2.152193 1.310105 2 6 0 2.137468 -1.320472 0.766673 3 1 0 2.556920 -0.627719 1.496074 4 1 0 2.941983 -1.712190 0.144950 5 6 0 1.087540 -0.637108 -0.090263 6 1 0 0.674309 -1.354089 -0.803225 7 6 0 -0.040677 -0.038423 0.740037 8 1 0 0.371421 0.721706 1.404740 9 1 0 -0.475241 -0.818467 1.366759 10 6 0 -1.143159 0.600677 -0.081747 11 1 0 -0.717707 1.278374 -0.820351 12 6 0 -2.194234 1.297903 0.753990 13 1 0 -1.733678 2.117545 1.304322 14 1 0 -2.638003 0.604140 1.466683 15 1 0 -2.981650 1.706113 0.122400 16 8 0 1.656493 0.323633 -0.980215 17 8 0 2.212499 1.393281 -0.214719 18 1 0 3.154481 1.247729 -0.342841 19 8 0 -1.781171 -0.403079 -0.940991 20 8 0 -2.328375 -1.367135 -0.261795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5072475 0.9784108 0.8590089 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 501.9066308490 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 = 501.8945036742 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.49D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000068 0.000065 -0.000092 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) = -497.867128233 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 -0.000001483 -0.000003226 -0.000007563 2 6 -0.000003502 -0.000007403 0.000002294 3 1 -0.000002155 0.000004142 -0.000000359 4 1 0.000005677 -0.000004020 0.000004307 5 6 0.000003707 0.000021961 0.000020228 6 1 -0.000002712 -0.000003671 -0.000006969 7 6 -0.000002025 -0.000002020 -0.000000699 8 1 -0.000000533 -0.000001748 -0.000005058 9 1 -0.000009537 -0.000003925 -0.000000009 10 6 0.000010167 0.000036919 -0.000032082 11 1 -0.000004258 -0.000004322 -0.000003288 12 6 0.000009943 0.000002723 -0.000006000 13 1 0.000001815 0.000008764 -0.000004258 14 1 0.000003462 0.000001478 0.000002258 15 1 -0.000005367 0.000002220 0.000004922 16 8 0.000005674 -0.000008758 0.000000574 17 8 -0.000021371 0.000013764 -0.000002490 18 1 0.000021950 -0.000006649 0.000005637 19 8 0.000002401 -0.000017115 0.000044133 20 8 -0.000011854 -0.000029114 -0.000015578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044133 RMS 0.000012252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052972 RMS 0.000008878 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= -1.66D-07 DEPred=-1.65D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.98D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00294 0.00363 0.00415 0.00470 0.00655 Eigenvalues --- 0.00735 0.01173 0.03342 0.03791 0.04333 Eigenvalues --- 0.04607 0.04690 0.04816 0.05575 0.05652 Eigenvalues --- 0.05715 0.05812 0.07605 0.07833 0.08549 Eigenvalues --- 0.12438 0.15787 0.15909 0.15999 0.16000 Eigenvalues --- 0.16055 0.16066 0.16333 0.17419 0.19128 Eigenvalues --- 0.19824 0.20721 0.22494 0.25617 0.28972 Eigenvalues --- 0.29066 0.29568 0.30220 0.31097 0.33364 Eigenvalues --- 0.33917 0.34014 0.34132 0.34160 0.34179 Eigenvalues --- 0.34226 0.34264 0.34367 0.35140 0.35228 Eigenvalues --- 0.36603 0.44521 0.51756 0.55997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.49473431D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97067 0.01956 0.00912 0.00096 -0.00032 Iteration 1 RMS(Cart)= 0.00020072 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05913 -0.00001 0.00000 -0.00002 -0.00002 2.05911 R2 2.05960 0.00000 0.00000 -0.00002 -0.00002 2.05959 R3 2.05904 -0.00001 0.00000 -0.00003 -0.00003 2.05902 R4 2.86820 0.00000 0.00000 -0.00002 -0.00002 2.86818 R5 2.06416 0.00000 0.00000 -0.00001 -0.00001 2.06415 R6 2.87878 -0.00001 0.00000 -0.00003 -0.00003 2.87875 R7 2.69824 0.00000 -0.00001 0.00002 0.00002 2.69825 R8 2.06097 0.00000 0.00000 -0.00002 -0.00002 2.06096 R9 2.06153 -0.00001 0.00000 -0.00003 -0.00003 2.06150 R10 2.86544 0.00001 0.00000 0.00003 0.00004 2.86548 R11 2.05782 0.00001 0.00000 0.00001 0.00001 2.05783 R12 2.85926 0.00000 0.00000 0.00001 0.00001 2.85927 R13 2.77274 -0.00005 0.00001 -0.00021 -0.00020 2.77254 R14 2.05867 -0.00001 0.00000 -0.00004 -0.00004 2.05863 R15 2.05813 0.00000 0.00000 -0.00001 0.00000 2.05812 R16 2.05760 -0.00001 0.00000 -0.00003 -0.00003 2.05758 R17 2.69859 -0.00001 0.00000 -0.00004 -0.00004 2.69855 R18 1.81741 -0.00002 0.00000 -0.00006 -0.00006 1.81736 R19 2.45675 -0.00003 -0.00001 -0.00001 -0.00002 2.45673 A1 1.88541 0.00000 0.00000 0.00002 0.00002 1.88542 A2 1.88956 0.00000 0.00000 -0.00002 -0.00002 1.88953 A3 1.91894 0.00000 0.00000 -0.00004 -0.00004 1.91891 A4 1.90309 0.00000 0.00000 -0.00001 -0.00001 1.90308 A5 1.93681 0.00001 0.00000 0.00005 0.00006 1.93687 A6 1.92886 0.00000 0.00000 0.00000 -0.00001 1.92886 A7 1.91206 0.00000 0.00000 0.00004 0.00005 1.91211 A8 1.96224 0.00001 0.00000 0.00005 0.00005 1.96229 A9 1.95974 0.00000 0.00000 -0.00003 -0.00003 1.95971 A10 1.91085 0.00000 0.00000 0.00007 0.00007 1.91092 A11 1.75746 0.00000 0.00000 -0.00002 -0.00002 1.75743 A12 1.95022 -0.00001 0.00000 -0.00011 -0.00011 1.95011 A13 1.90313 0.00000 0.00001 -0.00008 -0.00008 1.90305 A14 1.90406 0.00000 0.00000 0.00001 0.00000 1.90406 A15 1.99185 0.00001 0.00000 0.00005 0.00005 1.99190 A16 1.87417 0.00000 -0.00001 0.00003 0.00002 1.87419 A17 1.88734 0.00000 0.00000 -0.00008 -0.00008 1.88725 A18 1.89979 0.00000 0.00000 0.00009 0.00009 1.89988 A19 1.92392 -0.00001 0.00001 -0.00004 -0.00004 1.92388 A20 1.98226 0.00000 0.00000 -0.00002 -0.00002 1.98223 A21 1.92324 0.00002 0.00000 0.00011 0.00011 1.92335 A22 1.93828 0.00001 0.00001 0.00001 0.00002 1.93830 A23 1.77055 0.00000 0.00000 0.00004 0.00004 1.77058 A24 1.91414 -0.00002 -0.00001 -0.00009 -0.00009 1.91404 A25 1.90927 0.00000 0.00000 -0.00003 -0.00003 1.90924 A26 1.92940 0.00000 0.00001 0.00000 0.00001 1.92940 A27 1.93342 0.00000 0.00000 0.00002 0.00002 1.93344 A28 1.89753 0.00000 0.00000 0.00000 0.00000 1.89753 A29 1.89303 0.00000 0.00000 0.00000 0.00000 1.89303 A30 1.90047 0.00000 0.00000 0.00000 0.00000 1.90046 A31 1.90184 -0.00001 0.00000 -0.00002 -0.00002 1.90182 A32 1.76867 0.00001 0.00000 0.00009 0.00009 1.76875 A33 1.96532 -0.00001 0.00000 -0.00003 -0.00003 1.96529 D1 -1.04440 0.00000 -0.00002 0.00026 0.00024 -1.04416 D2 1.08441 0.00001 -0.00002 0.00042 0.00040 1.08481 D3 -2.98174 0.00000 -0.00002 0.00029 0.00026 -2.98148 D4 -3.12919 0.00000 -0.00002 0.00023 0.00021 -3.12898 D5 -1.00038 0.00001 -0.00002 0.00039 0.00037 -1.00001 D6 1.21666 0.00000 -0.00003 0.00025 0.00023 1.21689 D7 1.04052 0.00000 -0.00002 0.00021 0.00019 1.04070 D8 -3.11386 0.00001 -0.00002 0.00036 0.00034 -3.11351 D9 -0.89682 0.00000 -0.00002 0.00023 0.00021 -0.89661 D10 1.07438 0.00000 -0.00003 0.00024 0.00021 1.07459 D11 -0.96756 0.00000 -0.00002 0.00025 0.00023 -0.96734 D12 -3.09656 -0.00001 -0.00002 0.00010 0.00008 -3.09648 D13 -3.07930 0.00000 -0.00003 0.00038 0.00035 -3.07895 D14 1.16194 0.00001 -0.00002 0.00039 0.00037 1.16231 D15 -0.96705 0.00000 -0.00002 0.00024 0.00022 -0.96683 D16 -1.14773 0.00000 -0.00003 0.00033 0.00030 -1.14743 D17 3.09351 0.00000 -0.00002 0.00034 0.00032 3.09383 D18 0.96452 0.00000 -0.00002 0.00019 0.00017 0.96469 D19 -1.14932 0.00000 0.00000 0.00017 0.00017 -1.14916 D20 3.10134 0.00000 -0.00001 0.00015 0.00014 3.10148 D21 1.07414 0.00000 -0.00001 0.00012 0.00011 1.07425 D22 -0.86447 0.00000 0.00003 -0.00025 -0.00023 -0.86470 D23 -3.05227 0.00000 0.00001 -0.00021 -0.00020 -3.05248 D24 1.07555 0.00001 0.00003 -0.00017 -0.00015 1.07540 D25 1.25652 0.00000 0.00004 -0.00039 -0.00035 1.25617 D26 -0.93128 -0.00001 0.00002 -0.00035 -0.00033 -0.93161 D27 -3.08665 0.00001 0.00004 -0.00031 -0.00027 -3.08692 D28 -2.99581 0.00000 0.00003 -0.00036 -0.00033 -2.99613 D29 1.09957 -0.00001 0.00002 -0.00032 -0.00030 1.09927 D30 -1.05579 0.00001 0.00003 -0.00027 -0.00025 -1.05604 D31 1.09389 -0.00001 0.00001 -0.00019 -0.00017 1.09372 D32 -0.99510 0.00000 0.00001 -0.00017 -0.00016 -0.99526 D33 -3.10337 -0.00001 0.00001 -0.00019 -0.00018 -3.10355 D34 -1.08622 0.00000 0.00000 -0.00012 -0.00012 -1.08634 D35 3.10797 0.00000 0.00000 -0.00011 -0.00011 3.10787 D36 0.99970 0.00000 0.00000 -0.00012 -0.00012 0.99958 D37 -3.02897 0.00000 0.00000 -0.00012 -0.00012 -3.02909 D38 1.16523 0.00001 0.00000 -0.00011 -0.00011 1.16512 D39 -0.94304 0.00000 0.00000 -0.00012 -0.00012 -0.94317 D40 1.06164 0.00000 0.00003 0.00027 0.00030 1.06193 D41 3.09966 0.00000 0.00003 0.00029 0.00032 3.09998 D42 -1.13286 0.00000 0.00003 0.00028 0.00032 -1.13254 D43 1.90893 0.00000 0.00003 -0.00016 -0.00013 1.90879 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000645 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-2.046793D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5178 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5234 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4278 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0906 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0909 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5163 -DE/DX = 0.0 ! ! R11 R(10,11) 1.089 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5131 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4673 -DE/DX = -0.0001 ! ! R14 R(12,13) 1.0894 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0888 -DE/DX = 0.0 ! ! R17 R(16,17) 1.428 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9617 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3001 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.0259 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2636 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.9473 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.039 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9711 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5157 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.5532 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.4282 -DE/DX = 0.0 ! ! A9 A(2,5,16) 112.2847 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.4835 -DE/DX = 0.0 ! ! A11 A(6,5,16) 100.695 -DE/DX = 0.0 ! ! A12 A(7,5,16) 111.7394 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.0414 -DE/DX = 0.0 ! ! A14 A(5,7,9) 109.0946 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.1247 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.382 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.1364 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.8502 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.2324 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.5749 -DE/DX = 0.0 ! ! A21 A(7,10,19) 110.1936 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.0555 -DE/DX = 0.0 ! ! A23 A(11,10,19) 101.445 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.6719 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.3934 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.5463 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.7768 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.7204 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.4627 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.8886 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.9674 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.3371 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.6048 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -59.84 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 62.132 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -170.8411 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -179.2893 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -57.3173 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 69.7095 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 59.6173 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -178.4108 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -51.3839 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 61.5576 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -55.4373 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -177.4197 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -176.4309 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 66.5742 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -55.4081 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -65.76 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 177.2451 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 55.2628 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -65.8514 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 177.6939 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 61.5435 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -49.5304 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -174.8824 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 61.6242 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 71.9935 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -53.3585 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -176.8518 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -171.647 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 63.001 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -60.4923 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 62.6753 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -57.015 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -177.81 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -62.236 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 178.0737 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 57.2787 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -173.547 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 66.7628 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -54.0323 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 60.8272 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 177.5977 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -64.9082 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 109.3735 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.690630 2.152492 1.295954 2 6 0 -2.138213 1.323534 0.748392 3 1 0 -2.564059 0.630786 1.474084 4 1 0 -2.937972 1.719460 0.123208 5 6 0 -1.086195 0.638157 -0.104363 6 1 0 -0.666570 1.355121 -0.813599 7 6 0 0.035396 0.033657 0.730686 8 1 0 -0.382993 -0.726358 1.391579 9 1 0 0.469419 0.810812 1.361359 10 6 0 1.139940 -0.607721 -0.086543 11 1 0 0.715997 -1.282329 -0.828832 12 6 0 2.184006 -1.310492 0.753325 13 1 0 1.717555 -2.129606 1.299464 14 1 0 2.626462 -0.619830 1.469835 15 1 0 2.973307 -1.720236 0.125089 16 8 0 -1.653850 -0.318658 -0.999360 17 8 0 -2.217801 -1.387878 -0.239095 18 1 0 -3.158552 -1.238646 -0.371938 19 8 0 1.786160 0.395506 -0.940255 20 8 0 2.333204 1.356154 -0.256119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089645 0.000000 3 H 1.763575 1.089896 0.000000 4 H 1.765987 1.089599 1.774792 0.000000 5 C 2.149288 1.517786 2.162321 2.156405 0.000000 6 H 2.476835 2.146286 3.059185 2.483871 1.092308 7 C 2.790727 2.527582 2.768821 3.471582 1.523383 8 H 3.163359 2.774264 2.570155 3.757487 2.143417 9 H 2.543659 2.727335 3.040905 3.737509 2.144315 10 C 4.188341 3.895272 4.205836 4.699907 2.551118 11 H 4.701550 4.174287 4.440968 4.823754 2.731486 12 C 5.224894 5.061590 5.179978 5.984339 3.902189 13 H 5.472852 5.205267 5.097301 6.154090 4.182375 14 H 5.133546 5.196082 5.339060 6.184546 4.224269 15 H 6.174242 5.981695 6.165186 6.839205 4.700449 16 O 3.372892 2.446638 2.801401 2.657640 1.427846 17 O 3.894676 2.886731 2.670184 3.210211 2.324543 18 H 4.054193 2.976743 2.693696 3.007360 2.808675 19 O 4.491737 4.371894 4.980842 5.020082 3.001335 20 O 4.385696 4.582977 5.244325 5.297280 3.497262 6 7 8 9 10 6 H 0.000000 7 C 2.150312 0.000000 8 H 3.045616 1.090620 0.000000 9 H 2.513402 1.090915 1.757957 0.000000 10 C 2.764930 1.516326 2.125616 2.135007 0.000000 11 H 2.977896 2.151077 2.539116 3.039569 1.088952 12 C 4.205535 2.534516 2.708887 2.794538 1.513056 13 H 4.721484 2.798727 2.527824 3.194954 2.137940 14 H 4.467501 2.772545 3.012357 2.590625 2.152256 15 H 4.856713 3.474796 3.722438 3.768822 2.154928 16 O 1.952117 2.443509 2.738226 3.370010 2.953312 17 O 3.203187 2.835160 2.542287 3.823198 3.450556 18 H 3.623902 3.610519 3.328087 4.512957 4.353912 19 O 2.636814 2.447070 3.376574 2.683973 1.467273 20 O 3.051136 2.828905 3.798617 2.527317 2.304222 11 12 13 14 15 11 H 0.000000 12 C 2.158486 0.000000 13 H 2.500128 1.089400 0.000000 14 H 3.061478 1.089113 1.770469 0.000000 15 H 2.489413 1.088837 1.767386 1.771873 0.000000 16 O 2.563965 4.334141 4.464358 4.950626 4.963808 17 O 2.994345 4.512958 4.290029 5.193960 5.214470 18 H 3.901640 5.460248 5.231044 6.102578 6.170792 19 O 1.993187 2.436581 3.375980 2.746916 2.649649 20 O 3.147213 2.855212 3.866443 2.639968 3.165316 16 17 18 19 20 16 O 0.000000 17 O 1.428032 0.000000 18 H 1.871942 0.961733 0.000000 19 O 3.513857 4.438894 5.238665 0.000000 20 O 4.387938 5.314287 6.075014 1.300055 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 1.689976 -2.152193 1.310105 2 6 0 2.137468 -1.320472 0.766673 3 1 0 2.556920 -0.627719 1.496074 4 1 0 2.941983 -1.712190 0.144950 5 6 0 1.087540 -0.637108 -0.090263 6 1 0 0.674309 -1.354089 -0.803225 7 6 0 -0.040677 -0.038423 0.740037 8 1 0 0.371421 0.721706 1.404740 9 1 0 -0.475241 -0.818467 1.366759 10 6 0 -1.143159 0.600677 -0.081747 11 1 0 -0.717707 1.278374 -0.820351 12 6 0 -2.194234 1.297903 0.753990 13 1 0 -1.733678 2.117545 1.304322 14 1 0 -2.638003 0.604140 1.466683 15 1 0 -2.981650 1.706113 0.122400 16 8 0 1.656493 0.323633 -0.980215 17 8 0 2.212499 1.393281 -0.214719 18 1 0 3.154481 1.247729 -0.342841 19 8 0 -1.781171 -0.403079 -0.940991 20 8 0 -2.328375 -1.367135 -0.261795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5072475 0.9784108 0.8590089 ********************************************************************** 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 -- -19.36812 -19.31818 -19.31774 -19.31637 -10.35296 Alpha occ. eigenvalues -- -10.34989 -10.29395 -10.28650 -10.28539 -1.30336 Alpha occ. eigenvalues -- -1.24131 -1.02777 -0.98487 -0.89133 -0.85564 Alpha occ. eigenvalues -- -0.80284 -0.71152 -0.69187 -0.62757 -0.61612 Alpha occ. eigenvalues -- -0.60509 -0.58455 -0.57830 -0.55319 -0.53520 Alpha occ. eigenvalues -- -0.50861 -0.49786 -0.48952 -0.47867 -0.47769 Alpha occ. eigenvalues -- -0.44882 -0.43931 -0.43039 -0.39470 -0.36553 Alpha occ. eigenvalues -- -0.36186 -0.35790 Alpha virt. eigenvalues -- 0.02616 0.03461 0.03918 0.04182 0.05450 Alpha virt. eigenvalues -- 0.05531 0.05614 0.06502 0.07128 0.08019 Alpha virt. eigenvalues -- 0.08374 0.08893 0.10404 0.10791 0.11113 Alpha virt. eigenvalues -- 0.11440 0.12365 0.12579 0.13060 0.13380 Alpha virt. eigenvalues -- 0.13675 0.14100 0.14483 0.14761 0.15387 Alpha virt. eigenvalues -- 0.16215 0.16332 0.16524 0.17200 0.17829 Alpha virt. eigenvalues -- 0.18309 0.18996 0.19471 0.20001 0.20477 Alpha virt. eigenvalues -- 0.21077 0.21700 0.22041 0.22516 0.23138 Alpha virt. eigenvalues -- 0.24252 0.24458 0.24506 0.24725 0.25901 Alpha virt. eigenvalues -- 0.26166 0.26601 0.27434 0.27758 0.28824 Alpha virt. eigenvalues -- 0.28982 0.29108 0.29542 0.29665 0.30139 Alpha virt. eigenvalues -- 0.30648 0.31097 0.31382 0.32095 0.32445 Alpha virt. eigenvalues -- 0.33424 0.34357 0.34472 0.35034 0.35570 Alpha virt. eigenvalues -- 0.35931 0.36664 0.37243 0.37492 0.38412 Alpha virt. eigenvalues -- 0.38900 0.39004 0.39205 0.39257 0.39736 Alpha virt. eigenvalues -- 0.40276 0.41104 0.41757 0.41857 0.42183 Alpha virt. eigenvalues -- 0.42700 0.43045 0.43993 0.44353 0.44933 Alpha virt. eigenvalues -- 0.45160 0.45318 0.46125 0.46626 0.47101 Alpha virt. eigenvalues -- 0.47590 0.48316 0.48708 0.49191 0.49800 Alpha virt. eigenvalues -- 0.50418 0.51323 0.51684 0.52078 0.52742 Alpha virt. eigenvalues -- 0.53225 0.53851 0.54212 0.54551 0.55080 Alpha virt. eigenvalues -- 0.55878 0.56563 0.57058 0.57362 0.58434 Alpha virt. eigenvalues -- 0.58836 0.59010 0.59982 0.60348 0.61216 Alpha virt. eigenvalues -- 0.61527 0.63555 0.64194 0.64268 0.65740 Alpha virt. eigenvalues -- 0.65778 0.67133 0.68480 0.68738 0.69885 Alpha virt. eigenvalues -- 0.70265 0.71412 0.71565 0.72121 0.73991 Alpha virt. eigenvalues -- 0.74274 0.74739 0.75103 0.76443 0.76695 Alpha virt. eigenvalues -- 0.77388 0.77751 0.78133 0.79054 0.79528 Alpha virt. eigenvalues -- 0.80001 0.81325 0.81505 0.82076 0.82613 Alpha virt. eigenvalues -- 0.83433 0.83726 0.84450 0.84962 0.85724 Alpha virt. eigenvalues -- 0.86420 0.86777 0.87733 0.88406 0.88633 Alpha virt. eigenvalues -- 0.89584 0.89833 0.91033 0.91512 0.91765 Alpha virt. eigenvalues -- 0.92111 0.92989 0.93495 0.93988 0.94116 Alpha virt. eigenvalues -- 0.95283 0.96054 0.96360 0.97408 0.97865 Alpha virt. eigenvalues -- 0.98774 0.98875 1.00217 1.00985 1.01572 Alpha virt. eigenvalues -- 1.01988 1.02329 1.03586 1.04008 1.04417 Alpha virt. eigenvalues -- 1.05502 1.06307 1.06646 1.06982 1.07395 Alpha virt. eigenvalues -- 1.08050 1.08634 1.09470 1.10448 1.11041 Alpha virt. eigenvalues -- 1.11586 1.11657 1.13581 1.14265 1.14658 Alpha virt. eigenvalues -- 1.15597 1.15861 1.16638 1.17515 1.18021 Alpha virt. eigenvalues -- 1.18845 1.19657 1.20672 1.21412 1.22276 Alpha virt. eigenvalues -- 1.22686 1.23278 1.24020 1.24358 1.25659 Alpha virt. eigenvalues -- 1.25740 1.27391 1.28641 1.29669 1.30298 Alpha virt. eigenvalues -- 1.30782 1.31143 1.31817 1.32666 1.34221 Alpha virt. eigenvalues -- 1.35246 1.35448 1.35913 1.37285 1.37556 Alpha virt. eigenvalues -- 1.37732 1.38872 1.39240 1.40514 1.41528 Alpha virt. eigenvalues -- 1.41970 1.43526 1.44596 1.45693 1.46706 Alpha virt. eigenvalues -- 1.47753 1.48386 1.48538 1.49410 1.49837 Alpha virt. eigenvalues -- 1.51648 1.52516 1.52825 1.54652 1.55635 Alpha virt. eigenvalues -- 1.55986 1.56978 1.57434 1.57666 1.58231 Alpha virt. eigenvalues -- 1.59240 1.59707 1.59901 1.60804 1.61399 Alpha virt. eigenvalues -- 1.62107 1.62658 1.63226 1.63324 1.63639 Alpha virt. eigenvalues -- 1.65098 1.66738 1.67672 1.68269 1.68751 Alpha virt. eigenvalues -- 1.69652 1.70968 1.71094 1.72198 1.72784 Alpha virt. eigenvalues -- 1.73457 1.74968 1.75338 1.76201 1.76720 Alpha virt. eigenvalues -- 1.76812 1.78193 1.78939 1.80734 1.80998 Alpha virt. eigenvalues -- 1.81550 1.82629 1.84290 1.84760 1.85177 Alpha virt. eigenvalues -- 1.87226 1.87690 1.88126 1.89205 1.89495 Alpha virt. eigenvalues -- 1.90710 1.91904 1.92127 1.92846 1.94709 Alpha virt. eigenvalues -- 1.95031 1.96875 1.97803 1.98374 1.99339 Alpha virt. eigenvalues -- 1.99953 2.01371 2.02821 2.04842 2.06202 Alpha virt. eigenvalues -- 2.06542 2.07085 2.08355 2.08832 2.09205 Alpha virt. eigenvalues -- 2.09933 2.11290 2.13234 2.13770 2.14097 Alpha virt. eigenvalues -- 2.15172 2.16435 2.17355 2.18314 2.19577 Alpha virt. eigenvalues -- 2.21024 2.21482 2.22021 2.24329 2.24618 Alpha virt. eigenvalues -- 2.25360 2.26444 2.27205 2.27825 2.29425 Alpha virt. eigenvalues -- 2.30384 2.33276 2.33582 2.34644 2.35935 Alpha virt. eigenvalues -- 2.37786 2.38850 2.40252 2.42485 2.43601 Alpha virt. eigenvalues -- 2.43969 2.45342 2.46675 2.47375 2.49189 Alpha virt. eigenvalues -- 2.49862 2.50978 2.54285 2.56398 2.56789 Alpha virt. eigenvalues -- 2.58072 2.59840 2.62737 2.64290 2.64666 Alpha virt. eigenvalues -- 2.66577 2.67502 2.69089 2.70795 2.73663 Alpha virt. eigenvalues -- 2.74556 2.75104 2.75783 2.78166 2.79292 Alpha virt. eigenvalues -- 2.82580 2.84327 2.84708 2.86611 2.90454 Alpha virt. eigenvalues -- 2.92469 2.95500 2.96416 2.96776 3.00145 Alpha virt. eigenvalues -- 3.01525 3.03298 3.04084 3.06480 3.09761 Alpha virt. eigenvalues -- 3.11303 3.12789 3.15742 3.16634 3.19605 Alpha virt. eigenvalues -- 3.20397 3.24094 3.24480 3.25730 3.27351 Alpha virt. eigenvalues -- 3.30277 3.31795 3.33880 3.35117 3.36628 Alpha virt. eigenvalues -- 3.37893 3.39041 3.41993 3.43335 3.44926 Alpha virt. eigenvalues -- 3.45133 3.45688 3.46284 3.47363 3.48475 Alpha virt. eigenvalues -- 3.48838 3.49813 3.50956 3.51940 3.54763 Alpha virt. eigenvalues -- 3.55462 3.57735 3.58673 3.60321 3.61595 Alpha virt. eigenvalues -- 3.62590 3.64071 3.65661 3.67500 3.67813 Alpha virt. eigenvalues -- 3.69738 3.70616 3.72431 3.72685 3.73940 Alpha virt. eigenvalues -- 3.74525 3.76189 3.77222 3.78823 3.79894 Alpha virt. eigenvalues -- 3.80312 3.83397 3.84614 3.86957 3.87677 Alpha virt. eigenvalues -- 3.89606 3.90484 3.91579 3.92385 3.94103 Alpha virt. eigenvalues -- 3.95405 3.96638 3.97671 3.99807 4.00345 Alpha virt. eigenvalues -- 4.02391 4.03954 4.04239 4.05256 4.06809 Alpha virt. eigenvalues -- 4.08081 4.08345 4.08903 4.10633 4.11983 Alpha virt. eigenvalues -- 4.12915 4.13717 4.15050 4.17350 4.19039 Alpha virt. eigenvalues -- 4.20807 4.21354 4.22191 4.25031 4.27040 Alpha virt. eigenvalues -- 4.29096 4.31268 4.33219 4.34995 4.36240 Alpha virt. eigenvalues -- 4.37080 4.39513 4.40260 4.41927 4.43557 Alpha virt. eigenvalues -- 4.44313 4.45876 4.46995 4.49009 4.49959 Alpha virt. eigenvalues -- 4.50672 4.52222 4.54292 4.55855 4.56905 Alpha virt. eigenvalues -- 4.56942 4.59883 4.61026 4.62222 4.62792 Alpha virt. eigenvalues -- 4.63657 4.64574 4.66564 4.66707 4.69402 Alpha virt. eigenvalues -- 4.73630 4.74365 4.77466 4.79830 4.80432 Alpha virt. eigenvalues -- 4.81676 4.84386 4.85788 4.86581 4.89803 Alpha virt. eigenvalues -- 4.91989 4.93501 4.96449 4.98201 4.99757 Alpha virt. eigenvalues -- 5.01507 5.02750 5.03896 5.04927 5.05441 Alpha virt. eigenvalues -- 5.07690 5.08807 5.10233 5.11262 5.15127 Alpha virt. eigenvalues -- 5.15673 5.15747 5.16344 5.18348 5.20244 Alpha virt. eigenvalues -- 5.21682 5.22916 5.23781 5.25228 5.27938 Alpha virt. eigenvalues -- 5.30650 5.31914 5.32494 5.33387 5.35986 Alpha virt. eigenvalues -- 5.39328 5.41591 5.42594 5.46542 5.47661 Alpha virt. eigenvalues -- 5.51195 5.53914 5.54368 5.57249 5.61015 Alpha virt. eigenvalues -- 5.62054 5.63241 5.65354 5.67476 5.68638 Alpha virt. eigenvalues -- 5.76103 5.84371 5.84950 5.86633 5.87311 Alpha virt. eigenvalues -- 5.88060 5.91357 5.93273 5.96031 5.96716 Alpha virt. eigenvalues -- 5.99847 6.03128 6.04116 6.08850 6.12227 Alpha virt. eigenvalues -- 6.19318 6.20250 6.25930 6.27667 6.28262 Alpha virt. eigenvalues -- 6.30120 6.33375 6.37037 6.38012 6.39718 Alpha virt. eigenvalues -- 6.42462 6.49447 6.51887 6.51948 6.54602 Alpha virt. eigenvalues -- 6.56067 6.58949 6.59269 6.62733 6.66142 Alpha virt. eigenvalues -- 6.66996 6.70607 6.71112 6.74507 6.76567 Alpha virt. eigenvalues -- 6.80737 6.81282 6.83204 6.89692 6.91018 Alpha virt. eigenvalues -- 6.92120 6.94671 6.99151 7.01663 7.02305 Alpha virt. eigenvalues -- 7.04198 7.09208 7.11503 7.15646 7.16547 Alpha virt. eigenvalues -- 7.18762 7.25424 7.27467 7.30441 7.36200 Alpha virt. eigenvalues -- 7.39568 7.48155 7.50669 7.59591 7.74324 Alpha virt. eigenvalues -- 7.78887 7.84141 7.97321 8.20402 8.27655 Alpha virt. eigenvalues -- 8.35261 13.45142 15.13993 15.33849 15.46022 Alpha virt. eigenvalues -- 17.27845 17.66418 17.79843 18.36091 19.32104 Beta occ. eigenvalues -- -19.35904 -19.31817 -19.31637 -19.30108 -10.35330 Beta occ. eigenvalues -- -10.34990 -10.29374 -10.28627 -10.28539 -1.27475 Beta occ. eigenvalues -- -1.24130 -1.02747 -0.95949 -0.88266 -0.84799 Beta occ. eigenvalues -- -0.80192 -0.70961 -0.68382 -0.62557 -0.61141 Beta occ. eigenvalues -- -0.58933 -0.57446 -0.55590 -0.54036 -0.53066 Beta occ. eigenvalues -- -0.49817 -0.49362 -0.48285 -0.47830 -0.46681 Beta occ. eigenvalues -- -0.44268 -0.43233 -0.42536 -0.39433 -0.36212 Beta occ. eigenvalues -- -0.34384 Beta virt. eigenvalues -- -0.02821 0.02623 0.03486 0.03939 0.04196 Beta virt. eigenvalues -- 0.05473 0.05569 0.05637 0.06495 0.07161 Beta virt. eigenvalues -- 0.08028 0.08425 0.08937 0.10425 0.10863 Beta virt. eigenvalues -- 0.11141 0.11446 0.12422 0.12628 0.13077 Beta virt. eigenvalues -- 0.13442 0.13711 0.14157 0.14523 0.14801 Beta virt. eigenvalues -- 0.15413 0.16296 0.16482 0.16551 0.17206 Beta virt. eigenvalues -- 0.17925 0.18390 0.19265 0.19552 0.20049 Beta virt. eigenvalues -- 0.20497 0.21155 0.21726 0.22105 0.22629 Beta virt. eigenvalues -- 0.23209 0.24414 0.24505 0.24547 0.25247 Beta virt. eigenvalues -- 0.25948 0.26444 0.26643 0.27501 0.28037 Beta virt. eigenvalues -- 0.28910 0.29014 0.29244 0.29572 0.29871 Beta virt. eigenvalues -- 0.30255 0.30796 0.31240 0.31461 0.32129 Beta virt. eigenvalues -- 0.32460 0.33507 0.34375 0.34488 0.35081 Beta virt. eigenvalues -- 0.35607 0.35972 0.36670 0.37255 0.37505 Beta virt. eigenvalues -- 0.38479 0.38915 0.39019 0.39225 0.39282 Beta virt. eigenvalues -- 0.39837 0.40301 0.41153 0.41772 0.41895 Beta virt. eigenvalues -- 0.42233 0.42742 0.43055 0.44035 0.44385 Beta virt. eigenvalues -- 0.44972 0.45167 0.45412 0.46132 0.46670 Beta virt. eigenvalues -- 0.47127 0.47606 0.48323 0.48718 0.49249 Beta virt. eigenvalues -- 0.49818 0.50438 0.51336 0.51714 0.52096 Beta virt. eigenvalues -- 0.52775 0.53285 0.53867 0.54238 0.54576 Beta virt. eigenvalues -- 0.55096 0.55930 0.56613 0.57092 0.57391 Beta virt. eigenvalues -- 0.58456 0.58849 0.59043 0.60027 0.60395 Beta virt. eigenvalues -- 0.61249 0.61618 0.63605 0.64234 0.64320 Beta virt. eigenvalues -- 0.65785 0.65834 0.67236 0.68557 0.68826 Beta virt. eigenvalues -- 0.69905 0.70468 0.71465 0.71592 0.72160 Beta virt. eigenvalues -- 0.74124 0.74347 0.74760 0.75175 0.76481 Beta virt. eigenvalues -- 0.76723 0.77597 0.77789 0.78180 0.79215 Beta virt. eigenvalues -- 0.79578 0.80269 0.81387 0.81598 0.82098 Beta virt. eigenvalues -- 0.82657 0.83497 0.83801 0.84516 0.85015 Beta virt. eigenvalues -- 0.85809 0.86499 0.86884 0.87784 0.88469 Beta virt. eigenvalues -- 0.88720 0.89700 0.89918 0.91094 0.91658 Beta virt. eigenvalues -- 0.91862 0.92282 0.93049 0.93562 0.94090 Beta virt. eigenvalues -- 0.94161 0.95328 0.96124 0.96581 0.97491 Beta virt. eigenvalues -- 0.98013 0.98802 0.99012 1.00284 1.01049 Beta virt. eigenvalues -- 1.01598 1.02020 1.02393 1.03639 1.04064 Beta virt. eigenvalues -- 1.04494 1.05580 1.06391 1.06719 1.07027 Beta virt. eigenvalues -- 1.07428 1.08062 1.08686 1.09506 1.10497 Beta virt. eigenvalues -- 1.11082 1.11642 1.11677 1.13642 1.14308 Beta virt. eigenvalues -- 1.14706 1.15610 1.15866 1.16721 1.17552 Beta virt. eigenvalues -- 1.18046 1.18896 1.19689 1.20716 1.21489 Beta virt. eigenvalues -- 1.22322 1.22752 1.23310 1.24063 1.24391 Beta virt. eigenvalues -- 1.25673 1.25811 1.27399 1.28703 1.29761 Beta virt. eigenvalues -- 1.30384 1.30839 1.31229 1.31826 1.32711 Beta virt. eigenvalues -- 1.34327 1.35327 1.35479 1.35931 1.37315 Beta virt. eigenvalues -- 1.37575 1.37768 1.38958 1.39420 1.40660 Beta virt. eigenvalues -- 1.41548 1.42423 1.43551 1.44602 1.45778 Beta virt. eigenvalues -- 1.46747 1.47808 1.48563 1.48626 1.49444 Beta virt. eigenvalues -- 1.49984 1.51770 1.52598 1.52940 1.54723 Beta virt. eigenvalues -- 1.55673 1.56071 1.57015 1.57470 1.57726 Beta virt. eigenvalues -- 1.58276 1.59305 1.59755 1.59978 1.60847 Beta virt. eigenvalues -- 1.61455 1.62166 1.62691 1.63291 1.63378 Beta virt. eigenvalues -- 1.63701 1.65168 1.66791 1.67697 1.68439 Beta virt. eigenvalues -- 1.68891 1.69710 1.71042 1.71112 1.72432 Beta virt. eigenvalues -- 1.72864 1.73542 1.75044 1.75418 1.76258 Beta virt. eigenvalues -- 1.76814 1.76840 1.78279 1.79084 1.80817 Beta virt. eigenvalues -- 1.81056 1.81605 1.82798 1.84405 1.84836 Beta virt. eigenvalues -- 1.85298 1.87295 1.87824 1.88216 1.89243 Beta virt. eigenvalues -- 1.89613 1.90826 1.92120 1.92264 1.93040 Beta virt. eigenvalues -- 1.94977 1.95155 1.96931 1.98091 1.98579 Beta virt. eigenvalues -- 1.99427 2.00008 2.01554 2.02961 2.04966 Beta virt. eigenvalues -- 2.06327 2.06675 2.07225 2.08467 2.08927 Beta virt. eigenvalues -- 2.09442 2.10055 2.11420 2.13434 2.14249 Beta virt. eigenvalues -- 2.14637 2.15370 2.16852 2.17704 2.18824 Beta virt. eigenvalues -- 2.19823 2.21229 2.21614 2.22167 2.24486 Beta virt. eigenvalues -- 2.24818 2.25925 2.26741 2.27641 2.28396 Beta virt. eigenvalues -- 2.29568 2.31162 2.33793 2.33988 2.35463 Beta virt. eigenvalues -- 2.36165 2.37902 2.39014 2.40384 2.42700 Beta virt. eigenvalues -- 2.43844 2.44130 2.45519 2.46953 2.47574 Beta virt. eigenvalues -- 2.49389 2.50216 2.51300 2.54491 2.56723 Beta virt. eigenvalues -- 2.56991 2.58191 2.60333 2.62947 2.64544 Beta virt. eigenvalues -- 2.65009 2.66763 2.67822 2.69347 2.71022 Beta virt. eigenvalues -- 2.73854 2.74916 2.75283 2.76155 2.78291 Beta virt. eigenvalues -- 2.79406 2.82766 2.84466 2.84964 2.86694 Beta virt. eigenvalues -- 2.90702 2.92709 2.96011 2.96585 2.97109 Beta virt. eigenvalues -- 3.00291 3.01745 3.03493 3.04326 3.06750 Beta virt. eigenvalues -- 3.09940 3.11401 3.12939 3.15886 3.16756 Beta virt. eigenvalues -- 3.19715 3.20741 3.24242 3.24877 3.26031 Beta virt. eigenvalues -- 3.27768 3.30583 3.32458 3.33985 3.35169 Beta virt. eigenvalues -- 3.36741 3.38065 3.39179 3.42093 3.43402 Beta virt. eigenvalues -- 3.44951 3.45267 3.45836 3.46365 3.47427 Beta virt. eigenvalues -- 3.48666 3.48987 3.49904 3.51021 3.52024 Beta virt. eigenvalues -- 3.54852 3.55592 3.57824 3.58742 3.60437 Beta virt. eigenvalues -- 3.61630 3.62699 3.64134 3.65780 3.67535 Beta virt. eigenvalues -- 3.67897 3.69825 3.70799 3.72479 3.72703 Beta virt. eigenvalues -- 3.73989 3.74631 3.76285 3.77319 3.78878 Beta virt. eigenvalues -- 3.79931 3.80389 3.83461 3.84664 3.86990 Beta virt. eigenvalues -- 3.87784 3.89649 3.90519 3.91632 3.92435 Beta virt. eigenvalues -- 3.94138 3.95460 3.96713 3.97732 3.99833 Beta virt. eigenvalues -- 4.00402 4.02477 4.04033 4.04281 4.05330 Beta virt. eigenvalues -- 4.06867 4.08118 4.08380 4.08971 4.10703 Beta virt. eigenvalues -- 4.12039 4.12948 4.13772 4.15118 4.17479 Beta virt. eigenvalues -- 4.19105 4.21048 4.21401 4.22293 4.25203 Beta virt. eigenvalues -- 4.27211 4.29116 4.31483 4.33320 4.35056 Beta virt. eigenvalues -- 4.36350 4.37587 4.39778 4.40529 4.42084 Beta virt. eigenvalues -- 4.43675 4.44495 4.45937 4.47175 4.49433 Beta virt. eigenvalues -- 4.50102 4.50839 4.52526 4.54379 4.56106 Beta virt. eigenvalues -- 4.56981 4.57191 4.60118 4.61156 4.62607 Beta virt. eigenvalues -- 4.62975 4.64043 4.64837 4.66705 4.68072 Beta virt. eigenvalues -- 4.70167 4.73867 4.74407 4.77739 4.79899 Beta virt. eigenvalues -- 4.80484 4.81920 4.84482 4.86085 4.87008 Beta virt. eigenvalues -- 4.90010 4.92019 4.94126 4.96757 4.98336 Beta virt. eigenvalues -- 4.99773 5.01541 5.02914 5.03925 5.05068 Beta virt. eigenvalues -- 5.05638 5.07734 5.08848 5.10291 5.11328 Beta virt. eigenvalues -- 5.15160 5.15697 5.15892 5.16383 5.18433 Beta virt. eigenvalues -- 5.20278 5.21755 5.23052 5.23815 5.25258 Beta virt. eigenvalues -- 5.28059 5.30732 5.31956 5.32547 5.33472 Beta virt. eigenvalues -- 5.36024 5.39356 5.41640 5.42700 5.46626 Beta virt. eigenvalues -- 5.47691 5.51241 5.53986 5.54401 5.57334 Beta virt. eigenvalues -- 5.61076 5.62106 5.63297 5.65431 5.67565 Beta virt. eigenvalues -- 5.68965 5.76730 5.84462 5.85065 5.86679 Beta virt. eigenvalues -- 5.87357 5.88393 5.91507 5.93316 5.96541 Beta virt. eigenvalues -- 5.97980 6.00921 6.03992 6.04897 6.08911 Beta virt. eigenvalues -- 6.12494 6.19421 6.21052 6.27303 6.29372 Beta virt. eigenvalues -- 6.30508 6.31448 6.33643 6.37208 6.40081 Beta virt. eigenvalues -- 6.40474 6.42661 6.50660 6.52168 6.52896 Beta virt. eigenvalues -- 6.55560 6.57019 6.59193 6.60426 6.64283 Beta virt. eigenvalues -- 6.67358 6.68121 6.71103 6.72928 6.74929 Beta virt. eigenvalues -- 6.76782 6.81462 6.86768 6.87617 6.89761 Beta virt. eigenvalues -- 6.92310 6.92476 6.97248 6.99310 7.01914 Beta virt. eigenvalues -- 7.04218 7.05867 7.09335 7.11546 7.16798 Beta virt. eigenvalues -- 7.19704 7.20533 7.26498 7.27619 7.33164 Beta virt. eigenvalues -- 7.36408 7.40910 7.50531 7.51331 7.59676 Beta virt. eigenvalues -- 7.74349 7.79931 7.84170 7.98670 8.20404 Beta virt. eigenvalues -- 8.28702 8.35263 13.47948 15.14119 15.34238 Beta virt. eigenvalues -- 15.46887 17.27848 17.66440 17.79832 18.36121 Beta virt. eigenvalues -- 19.32138 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.385651 0.444361 -0.005246 -0.008974 -0.008190 -0.002600 2 C 0.444361 6.431371 0.387244 0.411025 -0.302830 -0.158493 3 H -0.005246 0.387244 0.412946 -0.013292 -0.018751 -0.000250 4 H -0.008974 0.411025 -0.013292 0.379597 -0.029522 -0.021461 5 C -0.008190 -0.302830 -0.018751 -0.029522 5.898404 0.260508 6 H -0.002600 -0.158493 -0.000250 -0.021461 0.260508 0.570991 7 C 0.000165 0.135499 -0.030160 0.014181 -0.149360 -0.107036 8 H 0.001215 -0.050454 -0.037918 -0.004724 -0.066784 0.000641 9 H -0.023218 -0.075674 -0.002941 0.005765 0.041978 0.015107 10 C 0.007428 -0.026604 0.003609 -0.002234 0.081083 0.021126 11 H 0.000526 -0.001591 0.000881 -0.000871 0.013088 0.003164 12 C -0.000712 -0.003252 0.002355 0.000265 -0.033901 0.002124 13 H -0.000437 0.000296 0.000905 0.000123 0.003365 0.000138 14 H 0.000470 0.001830 -0.000061 -0.000009 -0.001492 0.001308 15 H 0.000129 0.000300 0.000000 -0.000026 -0.001328 -0.000543 16 O -0.003406 0.059766 0.003331 0.007235 -0.311164 0.003694 17 O -0.003915 -0.019690 0.018709 0.001526 -0.067147 0.006957 18 H 0.000655 0.003379 0.006821 -0.000891 0.004179 0.002273 19 O 0.000041 0.005081 0.000012 0.000728 0.023287 -0.017462 20 O -0.001526 -0.003265 0.000235 -0.000369 0.018428 0.002309 7 8 9 10 11 12 1 H 0.000165 0.001215 -0.023218 0.007428 0.000526 -0.000712 2 C 0.135499 -0.050454 -0.075674 -0.026604 -0.001591 -0.003252 3 H -0.030160 -0.037918 -0.002941 0.003609 0.000881 0.002355 4 H 0.014181 -0.004724 0.005765 -0.002234 -0.000871 0.000265 5 C -0.149360 -0.066784 0.041978 0.081083 0.013088 -0.033901 6 H -0.107036 0.000641 0.015107 0.021126 0.003164 0.002124 7 C 6.339846 0.286480 0.115571 -0.226973 -0.071392 0.121398 8 H 0.286480 0.753173 -0.103377 -0.025281 0.002921 -0.056333 9 H 0.115571 -0.103377 0.806402 -0.073579 0.008445 -0.052248 10 C -0.226973 -0.025281 -0.073579 6.145698 0.318805 -0.393611 11 H -0.071392 0.002921 0.008445 0.318805 0.473181 -0.123208 12 C 0.121398 -0.056333 -0.052248 -0.393611 -0.123208 6.424797 13 H 0.003531 -0.021621 0.007659 -0.010073 0.000105 0.408648 14 H -0.024372 -0.001344 -0.032278 -0.032207 -0.008867 0.414613 15 H 0.012865 0.007683 -0.006415 -0.027274 -0.012503 0.409974 16 O 0.065677 0.019878 -0.021911 0.019297 -0.006207 0.003183 17 O -0.066299 -0.038420 0.029655 0.017954 0.006663 0.000336 18 H 0.011580 0.002204 -0.001659 -0.004104 -0.000319 -0.000219 19 O 0.069289 -0.006328 -0.017434 -0.277335 0.025382 0.067725 20 O -0.065261 0.015526 -0.006300 -0.055727 -0.003769 0.018244 13 14 15 16 17 18 1 H -0.000437 0.000470 0.000129 -0.003406 -0.003915 0.000655 2 C 0.000296 0.001830 0.000300 0.059766 -0.019690 0.003379 3 H 0.000905 -0.000061 0.000000 0.003331 0.018709 0.006821 4 H 0.000123 -0.000009 -0.000026 0.007235 0.001526 -0.000891 5 C 0.003365 -0.001492 -0.001328 -0.311164 -0.067147 0.004179 6 H 0.000138 0.001308 -0.000543 0.003694 0.006957 0.002273 7 C 0.003531 -0.024372 0.012865 0.065677 -0.066299 0.011580 8 H -0.021621 -0.001344 0.007683 0.019878 -0.038420 0.002204 9 H 0.007659 -0.032278 -0.006415 -0.021911 0.029655 -0.001659 10 C -0.010073 -0.032207 -0.027274 0.019297 0.017954 -0.004104 11 H 0.000105 -0.008867 -0.012503 -0.006207 0.006663 -0.000319 12 C 0.408648 0.414613 0.409974 0.003183 0.000336 -0.000219 13 H 0.358102 -0.010748 -0.007269 -0.001623 0.002008 -0.000357 14 H -0.010748 0.406732 -0.007348 0.000223 0.000182 -0.000030 15 H -0.007269 -0.007348 0.380538 0.001127 -0.000255 -0.000008 16 O -0.001623 0.000223 0.001127 8.844518 -0.181250 0.018240 17 O 0.002008 0.000182 -0.000255 -0.181250 8.438146 0.147314 18 H -0.000357 -0.000030 -0.000008 0.018240 0.147314 0.682917 19 O -0.004393 0.013749 -0.005905 -0.001984 -0.003533 0.000461 20 O -0.001477 0.020933 0.003372 -0.000220 -0.000614 -0.000011 19 20 1 H 0.000041 -0.001526 2 C 0.005081 -0.003265 3 H 0.000012 0.000235 4 H 0.000728 -0.000369 5 C 0.023287 0.018428 6 H -0.017462 0.002309 7 C 0.069289 -0.065261 8 H -0.006328 0.015526 9 H -0.017434 -0.006300 10 C -0.277335 -0.055727 11 H 0.025382 -0.003769 12 C 0.067725 0.018244 13 H -0.004393 -0.001477 14 H 0.013749 0.020933 15 H -0.005905 0.003372 16 O -0.001984 -0.000220 17 O -0.003533 -0.000614 18 H 0.000461 -0.000011 19 O 8.688585 -0.296511 20 O -0.296511 8.754020 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003453 0.000210 0.001076 -0.000321 0.000454 -0.000993 2 C 0.000210 -0.002605 -0.000272 -0.000083 0.002740 0.001847 3 H 0.001076 -0.000272 0.000083 -0.000312 -0.000063 -0.000011 4 H -0.000321 -0.000083 -0.000312 0.000295 0.000369 0.000168 5 C 0.000454 0.002740 -0.000063 0.000369 0.004495 -0.002210 6 H -0.000993 0.001847 -0.000011 0.000168 -0.002210 -0.001906 7 C 0.000049 0.001466 0.002021 -0.000466 -0.001594 0.001181 8 H -0.005671 -0.004954 -0.003768 0.000267 -0.012082 0.004155 9 H 0.003032 -0.000494 0.000936 -0.000031 0.002076 -0.002064 10 C -0.001450 0.001031 -0.000052 0.000225 0.003386 0.000342 11 H -0.000078 0.000345 0.000099 -0.000002 0.001645 -0.000800 12 C -0.000055 0.000441 0.000164 0.000021 0.004379 0.000098 13 H 0.000001 0.000110 0.000012 -0.000008 -0.001241 -0.000042 14 H -0.000092 0.000065 0.000013 0.000004 0.000898 0.000057 15 H 0.000021 -0.000021 -0.000001 0.000005 0.000757 0.000015 16 O 0.000188 -0.000331 0.000058 -0.000063 -0.000280 -0.000041 17 O 0.000000 0.000507 0.000315 0.000208 0.001122 -0.000674 18 H 0.000092 -0.000022 -0.000044 -0.000046 -0.000481 -0.000008 19 O 0.000869 0.000451 0.000021 0.000084 -0.004007 -0.003783 20 O -0.000723 -0.001120 -0.000188 -0.000020 0.001524 0.001737 7 8 9 10 11 12 1 H 0.000049 -0.005671 0.003032 -0.001450 -0.000078 -0.000055 2 C 0.001466 -0.004954 -0.000494 0.001031 0.000345 0.000441 3 H 0.002021 -0.003768 0.000936 -0.000052 0.000099 0.000164 4 H -0.000466 0.000267 -0.000031 0.000225 -0.000002 0.000021 5 C -0.001594 -0.012082 0.002076 0.003386 0.001645 0.004379 6 H 0.001181 0.004155 -0.002064 0.000342 -0.000800 0.000098 7 C 0.053918 -0.063280 0.013761 0.004515 0.001016 0.002871 8 H -0.063280 0.151298 -0.044595 0.000632 -0.008859 -0.004503 9 H 0.013761 -0.044595 0.023021 -0.008094 0.002274 0.006578 10 C 0.004515 0.000632 -0.008094 -0.052322 -0.005269 0.022739 11 H 0.001016 -0.008859 0.002274 -0.005269 0.005327 0.000973 12 C 0.002871 -0.004503 0.006578 0.022739 0.000973 -0.007754 13 H -0.002213 -0.011784 0.003896 0.003121 0.003848 0.003698 14 H 0.001130 0.004872 -0.003063 0.007211 -0.001062 -0.008542 15 H 0.002018 0.003470 -0.001515 -0.005456 -0.002903 -0.000509 16 O -0.000570 -0.000704 0.000052 0.000209 0.000054 0.000335 17 O 0.001380 -0.003121 0.000790 -0.001074 -0.000291 -0.000207 18 H 0.000117 -0.000282 0.000069 0.000203 0.000116 0.000030 19 O 0.010848 -0.010438 0.007152 -0.005246 0.004108 -0.011383 20 O -0.011999 0.006941 -0.007881 0.027824 0.002353 -0.005924 13 14 15 16 17 18 1 H 0.000001 -0.000092 0.000021 0.000188 0.000000 0.000092 2 C 0.000110 0.000065 -0.000021 -0.000331 0.000507 -0.000022 3 H 0.000012 0.000013 -0.000001 0.000058 0.000315 -0.000044 4 H -0.000008 0.000004 0.000005 -0.000063 0.000208 -0.000046 5 C -0.001241 0.000898 0.000757 -0.000280 0.001122 -0.000481 6 H -0.000042 0.000057 0.000015 -0.000041 -0.000674 -0.000008 7 C -0.002213 0.001130 0.002018 -0.000570 0.001380 0.000117 8 H -0.011784 0.004872 0.003470 -0.000704 -0.003121 -0.000282 9 H 0.003896 -0.003063 -0.001515 0.000052 0.000790 0.000069 10 C 0.003121 0.007211 -0.005456 0.000209 -0.001074 0.000203 11 H 0.003848 -0.001062 -0.002903 0.000054 -0.000291 0.000116 12 C 0.003698 -0.008542 -0.000509 0.000335 -0.000207 0.000030 13 H 0.010649 -0.001784 -0.009288 -0.000174 0.000206 -0.000001 14 H -0.001784 -0.000812 0.002485 0.000097 -0.000102 -0.000007 15 H -0.009288 0.002485 0.011012 0.000055 -0.000056 0.000000 16 O -0.000174 0.000097 0.000055 0.000738 0.000351 -0.000097 17 O 0.000206 -0.000102 -0.000056 0.000351 -0.000649 0.000770 18 H -0.000001 -0.000007 0.000000 -0.000097 0.000770 -0.000431 19 O -0.003286 0.000605 0.006618 0.001041 0.000686 0.000010 20 O 0.003612 -0.005145 -0.006233 -0.000522 -0.000092 -0.000031 19 20 1 H 0.000869 -0.000723 2 C 0.000451 -0.001120 3 H 0.000021 -0.000188 4 H 0.000084 -0.000020 5 C -0.004007 0.001524 6 H -0.003783 0.001737 7 C 0.010848 -0.011999 8 H -0.010438 0.006941 9 H 0.007152 -0.007881 10 C -0.005246 0.027824 11 H 0.004108 0.002353 12 C -0.011383 -0.005924 13 H -0.003286 0.003612 14 H 0.000605 -0.005145 15 H 0.006618 -0.006233 16 O 0.001041 -0.000522 17 O 0.000686 -0.000092 18 H 0.000010 -0.000031 19 O 0.475737 -0.171735 20 O -0.171735 0.865031 Mulliken charges and spin densities: 1 2 1 H 0.217582 0.000061 2 C -1.238300 -0.000691 3 H 0.271568 0.000085 4 H 0.261928 0.000295 5 C 0.646147 0.001887 6 H 0.417505 -0.002934 7 C -0.435230 0.016170 8 H 0.322864 -0.002405 9 H 0.386453 -0.004102 10 C 0.540003 -0.007524 11 H 0.375566 0.002893 12 C -1.210179 0.003450 13 H 0.273117 -0.000669 14 H 0.258716 -0.003172 15 H 0.252884 0.000473 16 O -0.518404 0.000396 17 O -0.288326 0.000070 18 H 0.127577 -0.000043 19 O -0.263455 0.298352 20 O -0.398017 0.697407 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.487222 -0.000249 5 C 1.063652 -0.001047 7 C 0.274088 0.009663 10 C 0.915569 -0.004631 12 C -0.425461 0.000083 16 O -0.518404 0.000396 17 O -0.160749 0.000027 19 O -0.263455 0.298352 20 O -0.398017 0.697407 Electronic spatial extent (au): = 1435.8504 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3298 Y= 0.8857 Z= 1.8043 Tot= 3.0770 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3134 YY= -55.3423 ZZ= -56.3046 XY= -5.3831 XZ= -0.9593 YZ= -0.3068 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0067 YY= -1.0222 ZZ= -1.9845 XY= -5.3831 XZ= -0.9593 YZ= -0.3068 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.4874 YYY= 0.5591 ZZZ= -5.3745 XYY= 4.7661 XXY= 19.0075 XXZ= -0.1110 XZZ= -0.8412 YZZ= 0.3536 YYZ= -1.3934 XYZ= 2.6180 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4504 YYYY= -415.0418 ZZZZ= -234.1398 XXXY= 40.6597 XXXZ= -19.4616 YYYX= 14.0278 YYYZ= -0.0577 ZZZX= 1.0016 ZZZY= 0.7689 XXYY= -259.7921 XXZZ= -236.2801 YYZZ= -102.9613 XXYZ= -7.4609 YYXZ= -2.9848 ZZXY= 7.9442 N-N= 5.018945036742D+02 E-N=-2.170908820749D+03 KE= 4.950199818784D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00554 -0.00198 -0.00185 2 C(13) 0.00009 0.09950 0.03550 0.03319 3 H(1) 0.00004 0.16042 0.05724 0.05351 4 H(1) 0.00006 0.25914 0.09247 0.08644 5 C(13) -0.00057 -0.63955 -0.22821 -0.21333 6 H(1) 0.00001 0.06446 0.02300 0.02150 7 C(13) 0.00300 3.37319 1.20364 1.12518 8 H(1) -0.00042 -1.87992 -0.67080 -0.62707 9 H(1) -0.00014 -0.63329 -0.22597 -0.21124 10 C(13) -0.00994 -11.17444 -3.98732 -3.72739 11 H(1) -0.00033 -1.48874 -0.53122 -0.49659 12 C(13) 0.00446 5.01364 1.78899 1.67237 13 H(1) -0.00041 -1.84766 -0.65929 -0.61631 14 H(1) -0.00005 -0.22421 -0.08001 -0.07479 15 H(1) -0.00026 -1.16554 -0.41589 -0.38878 16 O(17) -0.00008 0.04973 0.01775 0.01659 17 O(17) -0.00007 0.04134 0.01475 0.01379 18 H(1) 0.00000 0.00541 0.00193 0.00181 19 O(17) 0.04108 -24.90409 -8.88640 -8.30711 20 O(17) 0.04019 -24.36162 -8.69283 -8.12616 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002244 -0.001350 -0.000894 2 Atom 0.002764 -0.001460 -0.001303 3 Atom 0.001677 -0.001089 -0.000588 4 Atom 0.002002 -0.000992 -0.001010 5 Atom 0.007203 -0.003666 -0.003537 6 Atom 0.011263 -0.005212 -0.006051 7 Atom 0.001967 -0.005446 0.003479 8 Atom 0.000491 -0.000373 -0.000117 9 Atom 0.002467 -0.006660 0.004193 10 Atom -0.002658 0.006017 -0.003359 11 Atom -0.000542 0.009768 -0.009226 12 Atom -0.005210 -0.000695 0.005905 13 Atom -0.002769 0.003337 -0.000568 14 Atom -0.007328 0.003059 0.004268 15 Atom -0.003148 0.007436 -0.004289 16 Atom 0.003324 -0.001573 -0.001751 17 Atom 0.001650 -0.000684 -0.000966 18 Atom 0.001204 -0.000432 -0.000772 19 Atom 0.993826 -0.159283 -0.834543 20 Atom 1.787339 -0.314805 -1.472534 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001096 0.001850 -0.000551 2 Atom -0.000407 0.001280 -0.000087 3 Atom 0.000233 0.001204 0.000088 4 Atom -0.000423 0.000371 -0.000074 5 Atom 0.000974 0.001885 -0.000108 6 Atom -0.002890 -0.001353 -0.000424 7 Atom -0.001722 0.017360 -0.006399 8 Atom 0.003067 0.003852 0.002646 9 Atom 0.003675 0.010684 0.001783 10 Atom 0.009073 0.004986 0.008586 11 Atom 0.010518 0.000317 0.000497 12 Atom -0.004357 -0.013519 0.013643 13 Atom 0.001555 0.000424 0.004396 14 Atom -0.001023 -0.002713 0.009136 15 Atom -0.005091 -0.001158 0.003679 16 Atom 0.002027 -0.000486 -0.000609 17 Atom 0.001373 0.000328 0.000063 18 Atom 0.000845 0.000083 0.000023 19 Atom -1.092890 -0.073047 0.094651 20 Atom -1.981730 -0.165651 0.120903 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0018 -0.942 -0.336 -0.314 -0.3143 0.3437 0.8849 1 H(1) Bbb -0.0017 -0.881 -0.314 -0.294 0.3609 0.9054 -0.2235 Bcc 0.0034 1.822 0.650 0.608 0.8781 -0.2491 0.4086 Baa -0.0017 -0.225 -0.080 -0.075 -0.2868 -0.1606 0.9444 2 C(13) Bbb -0.0015 -0.200 -0.071 -0.067 0.0400 0.9830 0.1793 Bcc 0.0032 0.425 0.152 0.142 0.9571 -0.0892 0.2755 Baa -0.0011 -0.598 -0.213 -0.199 -0.3322 0.6962 0.6363 3 H(1) Bbb -0.0011 -0.585 -0.209 -0.195 0.2275 0.7139 -0.6623 Bcc 0.0022 1.182 0.422 0.394 0.9154 0.0752 0.3956 Baa -0.0011 -0.574 -0.205 -0.191 0.0021 0.6683 0.7439 4 H(1) Bbb -0.0010 -0.550 -0.196 -0.183 0.1825 0.7311 -0.6574 Bcc 0.0021 1.124 0.401 0.375 0.9832 -0.1371 0.1204 Baa -0.0041 -0.547 -0.195 -0.182 -0.1807 0.6281 0.7568 5 C(13) Bbb -0.0035 -0.473 -0.169 -0.158 0.0408 0.7736 -0.6323 Bcc 0.0076 1.020 0.364 0.340 0.9827 0.0833 0.1654 Baa -0.0066 -3.522 -1.257 -1.175 0.1528 0.5651 0.8108 6 H(1) Bbb -0.0052 -2.797 -0.998 -0.933 0.0939 0.8084 -0.5811 Bcc 0.0118 6.319 2.255 2.108 0.9838 -0.1649 -0.0705 Baa -0.0157 -2.112 -0.754 -0.704 -0.6468 0.3218 0.6915 7 C(13) Bbb -0.0056 -0.756 -0.270 -0.252 0.3792 0.9223 -0.0746 Bcc 0.0214 2.868 1.023 0.957 0.6618 -0.2139 0.7185 Baa -0.0037 -1.970 -0.703 -0.657 0.7170 -0.1144 -0.6877 8 H(1) Bbb -0.0028 -1.472 -0.525 -0.491 -0.2847 0.8524 -0.4386 Bcc 0.0065 3.443 1.228 1.148 0.6363 0.5103 0.5786 Baa -0.0088 -4.713 -1.682 -1.572 -0.6024 0.6910 0.3995 9 H(1) Bbb -0.0059 -3.145 -1.122 -1.049 0.4241 0.7012 -0.5731 Bcc 0.0147 7.858 2.804 2.621 0.6762 0.1758 0.7155 Baa -0.0087 -1.161 -0.414 -0.387 -0.4910 0.6458 -0.5847 10 C(13) Bbb -0.0080 -1.074 -0.383 -0.358 0.7320 -0.0581 -0.6788 Bcc 0.0167 2.235 0.798 0.746 0.4723 0.7613 0.4442 Baa -0.0092 -4.930 -1.759 -1.644 -0.0146 -0.0181 0.9997 11 H(1) Bbb -0.0071 -3.788 -1.352 -1.264 0.8485 -0.5292 0.0028 Bcc 0.0163 8.718 3.111 2.908 0.5290 0.8483 0.0230 Baa -0.0160 -2.146 -0.766 -0.716 0.6539 -0.3913 0.6475 12 C(13) Bbb -0.0071 -0.950 -0.339 -0.317 0.6197 0.7680 -0.1617 Bcc 0.0231 3.096 1.105 1.033 -0.4340 0.5070 0.7447 Baa -0.0038 -2.001 -0.714 -0.667 0.5495 -0.5241 0.6507 13 H(1) Bbb -0.0027 -1.441 -0.514 -0.481 0.8191 0.1844 -0.5431 Bcc 0.0065 3.442 1.228 1.148 0.1646 0.8314 0.5307 Baa -0.0081 -4.340 -1.549 -1.448 0.9159 -0.2002 0.3478 14 H(1) Bbb -0.0050 -2.688 -0.959 -0.896 0.3797 0.7131 -0.5894 Bcc 0.0132 7.028 2.508 2.344 -0.1300 0.6719 0.7291 Baa -0.0055 -2.955 -1.055 -0.986 -0.5337 -0.4179 0.7352 15 H(1) Bbb -0.0049 -2.641 -0.942 -0.881 0.7665 0.1282 0.6293 Bcc 0.0105 5.596 1.997 1.867 -0.3572 0.8994 0.2519 Baa -0.0025 0.183 0.065 0.061 -0.2474 0.8335 0.4940 16 O(17) Bbb -0.0016 0.115 0.041 0.038 0.2635 -0.4327 0.8621 Bcc 0.0041 -0.299 -0.107 -0.100 0.9324 0.3435 -0.1126 Baa -0.0013 0.097 0.035 0.032 -0.4271 0.8746 0.2294 17 O(17) Bbb -0.0010 0.071 0.025 0.024 0.0093 -0.2494 0.9684 Bcc 0.0023 -0.168 -0.060 -0.056 0.9041 0.4158 0.0983 Baa -0.0008 -0.425 -0.152 -0.142 -0.3610 0.8091 0.4637 18 H(1) Bbb -0.0008 -0.410 -0.146 -0.137 0.1513 -0.4399 0.8852 Bcc 0.0016 0.835 0.298 0.279 0.9202 0.3897 0.0363 Baa -0.8735 63.207 22.554 21.083 -0.2892 -0.5467 0.7858 19 O(17) Bbb -0.7844 56.758 20.253 18.932 0.4303 0.6590 0.6169 Bcc 1.6579 -119.965 -42.806 -40.016 0.8551 -0.5166 -0.0447 Baa -1.5165 109.733 39.156 36.603 0.4382 0.7694 -0.4647 20 O(17) Bbb -1.4723 106.536 38.015 35.537 0.2746 0.3777 0.8843 Bcc 2.9888 -216.270 -77.170 -72.140 0.8559 -0.5151 -0.0457 --------------------------------------------------------------------------------- 1\1\GINC-NODE371\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-1.690630 29,2.1524922255,1.2959535999\C,-2.1382127276,1.3235337826,0.7483916452 \H,-2.5640585376,0.6307863082,1.4740835958\H,-2.9379719677,1.719459703 7,0.1232078648\C,-1.0861947511,0.6381571483,-0.1043634896\H,-0.6665703 888,1.3551206092,-0.8135987852\C,0.0353964007,0.0336566114,0.730686482 7\H,-0.3829931999,-0.7263582186,1.3915787252\H,0.4694194392,0.81081178 3,1.3613594606\C,1.1399397937,-0.6077206643,-0.0865428003\H,0.71599713 07,-1.2823291749,-0.8288320899\C,2.1840061389,-1.3104920734,0.75332461 91\H,1.7175554536,-2.1296058337,1.2994635981\H,2.6264620082,-0.6198302 517,1.4698346624\H,2.9733073587,-1.7202357063,0.1250887342\O,-1.653849 6948,-0.318657798,-0.9993598594\O,-2.2178007483,-1.3878776368,-0.23909 52015\H,-3.158552455,-1.2386460043,-0.3719382459\O,1.7861596528,0.3955 063704,-0.9402551239\O,2.3332043842,1.3561538197,-0.2561193924\\Versio n=EM64L-G09RevD.01\State=2-A\HF=-497.8671282\S2=0.754646\S2-1=0.\S2A=0 .750014\RMSD=2.891e-09\RMSF=1.225e-05\Dipole=-0.9216577,-0.3465995,0.7 042255\Quadrupole=2.1986775,-0.7318647,-1.4668128,-4.0156193,0.7253233 ,0.2055618\PG=C01 [X(C5H11O4)]\\@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 1 days 21 hours 12 minutes 20.9 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 01:49:54 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-ss-r006.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.69063029,2.1524922255,1.2959535999 C,0,-2.1382127276,1.3235337826,0.7483916452 H,0,-2.5640585376,0.6307863082,1.4740835958 H,0,-2.9379719677,1.7194597037,0.1232078648 C,0,-1.0861947511,0.6381571483,-0.1043634896 H,0,-0.6665703888,1.3551206092,-0.8135987852 C,0,0.0353964007,0.0336566114,0.7306864827 H,0,-0.3829931999,-0.7263582186,1.3915787252 H,0,0.4694194392,0.810811783,1.3613594606 C,0,1.1399397937,-0.6077206643,-0.0865428003 H,0,0.7159971307,-1.2823291749,-0.8288320899 C,0,2.1840061389,-1.3104920734,0.7533246191 H,0,1.7175554536,-2.1296058337,1.2994635981 H,0,2.6264620082,-0.6198302517,1.4698346624 H,0,2.9733073587,-1.7202357063,0.1250887342 O,0,-1.6538496948,-0.318657798,-0.9993598594 O,0,-2.2178007483,-1.3878776368,-0.2390952015 H,0,-3.158552455,-1.2386460043,-0.3719382459 O,0,1.7861596528,0.3955063704,-0.9402551239 O,0,2.3332043842,1.3561538197,-0.2561193924 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5178 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0923 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5234 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4278 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0906 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0909 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5163 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.089 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5131 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4673 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0894 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0888 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.428 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9617 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.3001 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.0259 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.2636 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.9473 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.039 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.9711 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.5157 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.5532 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.4282 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 112.2847 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.4835 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 100.695 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 111.7394 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.0414 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 109.0946 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 114.1247 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.382 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.1364 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.8502 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.2324 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 113.5749 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 110.1936 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 111.0555 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 101.445 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 109.6719 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 109.3934 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 110.5463 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.7768 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.7204 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.4627 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.8886 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.9674 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.3371 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.6048 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -59.84 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 62.132 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -170.8411 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -179.2893 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -57.3173 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 69.7095 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 59.6173 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -178.4108 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -51.3839 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 61.5576 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -55.4373 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -177.4197 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -176.4309 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 66.5742 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -55.4081 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -65.76 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 177.2451 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 55.2628 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -65.8514 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 177.6939 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 61.5435 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) -49.5304 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -174.8824 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) 61.6242 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 71.9935 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -53.3585 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -176.8518 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -171.647 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 63.001 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) -60.4923 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 62.6753 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -57.015 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -177.81 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -62.236 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 178.0737 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) 57.2787 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -173.547 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 66.7628 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) -54.0323 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 60.8272 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 177.5977 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -64.9082 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 109.3735 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 -1.690630 2.152492 1.295954 2 6 0 -2.138213 1.323534 0.748392 3 1 0 -2.564059 0.630786 1.474084 4 1 0 -2.937972 1.719460 0.123208 5 6 0 -1.086195 0.638157 -0.104363 6 1 0 -0.666570 1.355121 -0.813599 7 6 0 0.035396 0.033657 0.730686 8 1 0 -0.382993 -0.726358 1.391579 9 1 0 0.469419 0.810812 1.361359 10 6 0 1.139940 -0.607721 -0.086543 11 1 0 0.715997 -1.282329 -0.828832 12 6 0 2.184006 -1.310492 0.753325 13 1 0 1.717555 -2.129606 1.299464 14 1 0 2.626462 -0.619830 1.469835 15 1 0 2.973307 -1.720236 0.125089 16 8 0 -1.653850 -0.318658 -0.999360 17 8 0 -2.217801 -1.387878 -0.239095 18 1 0 -3.158552 -1.238646 -0.371938 19 8 0 1.786160 0.395506 -0.940255 20 8 0 2.333204 1.356154 -0.256119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089645 0.000000 3 H 1.763575 1.089896 0.000000 4 H 1.765987 1.089599 1.774792 0.000000 5 C 2.149288 1.517786 2.162321 2.156405 0.000000 6 H 2.476835 2.146286 3.059185 2.483871 1.092308 7 C 2.790727 2.527582 2.768821 3.471582 1.523383 8 H 3.163359 2.774264 2.570155 3.757487 2.143417 9 H 2.543659 2.727335 3.040905 3.737509 2.144315 10 C 4.188341 3.895272 4.205836 4.699907 2.551118 11 H 4.701550 4.174287 4.440968 4.823754 2.731486 12 C 5.224894 5.061590 5.179978 5.984339 3.902189 13 H 5.472852 5.205267 5.097301 6.154090 4.182375 14 H 5.133546 5.196082 5.339060 6.184546 4.224269 15 H 6.174242 5.981695 6.165186 6.839205 4.700449 16 O 3.372892 2.446638 2.801401 2.657640 1.427846 17 O 3.894676 2.886731 2.670184 3.210211 2.324543 18 H 4.054193 2.976743 2.693696 3.007360 2.808675 19 O 4.491737 4.371894 4.980842 5.020082 3.001335 20 O 4.385696 4.582977 5.244325 5.297280 3.497262 6 7 8 9 10 6 H 0.000000 7 C 2.150312 0.000000 8 H 3.045616 1.090620 0.000000 9 H 2.513402 1.090915 1.757957 0.000000 10 C 2.764930 1.516326 2.125616 2.135007 0.000000 11 H 2.977896 2.151077 2.539116 3.039569 1.088952 12 C 4.205535 2.534516 2.708887 2.794538 1.513056 13 H 4.721484 2.798727 2.527824 3.194954 2.137940 14 H 4.467501 2.772545 3.012357 2.590625 2.152256 15 H 4.856713 3.474796 3.722438 3.768822 2.154928 16 O 1.952117 2.443509 2.738226 3.370010 2.953312 17 O 3.203187 2.835160 2.542287 3.823198 3.450556 18 H 3.623902 3.610519 3.328087 4.512957 4.353912 19 O 2.636814 2.447070 3.376574 2.683973 1.467273 20 O 3.051136 2.828905 3.798617 2.527317 2.304222 11 12 13 14 15 11 H 0.000000 12 C 2.158486 0.000000 13 H 2.500128 1.089400 0.000000 14 H 3.061478 1.089113 1.770469 0.000000 15 H 2.489413 1.088837 1.767386 1.771873 0.000000 16 O 2.563965 4.334141 4.464358 4.950626 4.963808 17 O 2.994345 4.512958 4.290029 5.193960 5.214470 18 H 3.901640 5.460248 5.231044 6.102578 6.170792 19 O 1.993187 2.436581 3.375980 2.746916 2.649649 20 O 3.147213 2.855212 3.866443 2.639968 3.165316 16 17 18 19 20 16 O 0.000000 17 O 1.428032 0.000000 18 H 1.871942 0.961733 0.000000 19 O 3.513857 4.438894 5.238665 0.000000 20 O 4.387938 5.314287 6.075014 1.300055 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 1.689976 -2.152193 1.310105 2 6 0 2.137468 -1.320472 0.766673 3 1 0 2.556920 -0.627719 1.496074 4 1 0 2.941983 -1.712190 0.144950 5 6 0 1.087540 -0.637108 -0.090263 6 1 0 0.674309 -1.354089 -0.803225 7 6 0 -0.040677 -0.038423 0.740037 8 1 0 0.371421 0.721706 1.404740 9 1 0 -0.475241 -0.818467 1.366759 10 6 0 -1.143159 0.600677 -0.081747 11 1 0 -0.717707 1.278374 -0.820351 12 6 0 -2.194234 1.297903 0.753990 13 1 0 -1.733678 2.117545 1.304322 14 1 0 -2.638003 0.604140 1.466683 15 1 0 -2.981650 1.706113 0.122400 16 8 0 1.656493 0.323633 -0.980215 17 8 0 2.212499 1.393281 -0.214719 18 1 0 3.154481 1.247729 -0.342841 19 8 0 -1.781171 -0.403079 -0.940991 20 8 0 -2.328375 -1.367135 -0.261795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5072475 0.9784108 0.8590089 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 501.9066308490 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 = 501.8945036742 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.49D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r006.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) = -497.867128233 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.80967160D+02 **** Warning!!: The largest beta MO coefficient is 0.80859123D+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= 6.33D+01 1.04D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.13D+01 5.01D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.69D-01 7.38D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 9.35D-03 8.73D-03. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 9.93D-05 8.23D-04. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.10D-06 9.52D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.11D-08 7.62D-06. 40 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.07D-10 7.86D-07. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.05D-12 6.35D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.30D-14 8.28D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 4.80D-15 4.65D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 4.73D-15 4.62D-09. 2 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 9.96D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 474 with 63 vectors. Isotropic polarizability for W= 0.000000 81.99 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 -- -19.36812 -19.31818 -19.31774 -19.31637 -10.35296 Alpha occ. eigenvalues -- -10.34989 -10.29395 -10.28650 -10.28539 -1.30336 Alpha occ. eigenvalues -- -1.24131 -1.02777 -0.98487 -0.89133 -0.85564 Alpha occ. eigenvalues -- -0.80284 -0.71152 -0.69187 -0.62757 -0.61612 Alpha occ. eigenvalues -- -0.60509 -0.58455 -0.57830 -0.55319 -0.53520 Alpha occ. eigenvalues -- -0.50861 -0.49786 -0.48952 -0.47867 -0.47769 Alpha occ. eigenvalues -- -0.44882 -0.43931 -0.43039 -0.39470 -0.36553 Alpha occ. eigenvalues -- -0.36186 -0.35790 Alpha virt. eigenvalues -- 0.02616 0.03461 0.03918 0.04182 0.05450 Alpha virt. eigenvalues -- 0.05531 0.05614 0.06502 0.07128 0.08019 Alpha virt. eigenvalues -- 0.08374 0.08893 0.10404 0.10791 0.11113 Alpha virt. eigenvalues -- 0.11440 0.12365 0.12579 0.13060 0.13380 Alpha virt. eigenvalues -- 0.13675 0.14100 0.14483 0.14761 0.15387 Alpha virt. eigenvalues -- 0.16215 0.16332 0.16524 0.17200 0.17829 Alpha virt. eigenvalues -- 0.18309 0.18996 0.19471 0.20001 0.20477 Alpha virt. eigenvalues -- 0.21077 0.21700 0.22041 0.22516 0.23138 Alpha virt. eigenvalues -- 0.24252 0.24458 0.24506 0.24725 0.25901 Alpha virt. eigenvalues -- 0.26166 0.26601 0.27434 0.27758 0.28824 Alpha virt. eigenvalues -- 0.28982 0.29108 0.29542 0.29665 0.30139 Alpha virt. eigenvalues -- 0.30648 0.31097 0.31382 0.32095 0.32445 Alpha virt. eigenvalues -- 0.33424 0.34357 0.34472 0.35034 0.35570 Alpha virt. eigenvalues -- 0.35931 0.36664 0.37243 0.37492 0.38412 Alpha virt. eigenvalues -- 0.38900 0.39004 0.39205 0.39257 0.39736 Alpha virt. eigenvalues -- 0.40276 0.41104 0.41757 0.41857 0.42183 Alpha virt. eigenvalues -- 0.42700 0.43045 0.43993 0.44353 0.44933 Alpha virt. eigenvalues -- 0.45160 0.45318 0.46125 0.46626 0.47101 Alpha virt. eigenvalues -- 0.47590 0.48316 0.48708 0.49191 0.49800 Alpha virt. eigenvalues -- 0.50418 0.51323 0.51684 0.52078 0.52742 Alpha virt. eigenvalues -- 0.53225 0.53851 0.54212 0.54551 0.55080 Alpha virt. eigenvalues -- 0.55878 0.56563 0.57058 0.57362 0.58434 Alpha virt. eigenvalues -- 0.58836 0.59010 0.59982 0.60348 0.61216 Alpha virt. eigenvalues -- 0.61527 0.63555 0.64194 0.64268 0.65740 Alpha virt. eigenvalues -- 0.65778 0.67133 0.68480 0.68738 0.69885 Alpha virt. eigenvalues -- 0.70265 0.71412 0.71565 0.72121 0.73991 Alpha virt. eigenvalues -- 0.74274 0.74739 0.75103 0.76443 0.76695 Alpha virt. eigenvalues -- 0.77388 0.77751 0.78133 0.79054 0.79528 Alpha virt. eigenvalues -- 0.80001 0.81325 0.81505 0.82076 0.82613 Alpha virt. eigenvalues -- 0.83433 0.83726 0.84450 0.84962 0.85724 Alpha virt. eigenvalues -- 0.86420 0.86777 0.87733 0.88406 0.88633 Alpha virt. eigenvalues -- 0.89584 0.89833 0.91033 0.91512 0.91765 Alpha virt. eigenvalues -- 0.92111 0.92989 0.93495 0.93988 0.94116 Alpha virt. eigenvalues -- 0.95283 0.96054 0.96360 0.97408 0.97865 Alpha virt. eigenvalues -- 0.98774 0.98875 1.00217 1.00985 1.01572 Alpha virt. eigenvalues -- 1.01988 1.02329 1.03586 1.04008 1.04417 Alpha virt. eigenvalues -- 1.05502 1.06307 1.06646 1.06982 1.07395 Alpha virt. eigenvalues -- 1.08050 1.08634 1.09470 1.10448 1.11041 Alpha virt. eigenvalues -- 1.11586 1.11657 1.13581 1.14265 1.14658 Alpha virt. eigenvalues -- 1.15597 1.15861 1.16638 1.17515 1.18021 Alpha virt. eigenvalues -- 1.18845 1.19657 1.20672 1.21412 1.22276 Alpha virt. eigenvalues -- 1.22686 1.23278 1.24020 1.24358 1.25659 Alpha virt. eigenvalues -- 1.25740 1.27391 1.28641 1.29669 1.30298 Alpha virt. eigenvalues -- 1.30782 1.31143 1.31817 1.32666 1.34221 Alpha virt. eigenvalues -- 1.35246 1.35448 1.35913 1.37285 1.37556 Alpha virt. eigenvalues -- 1.37732 1.38872 1.39240 1.40514 1.41528 Alpha virt. eigenvalues -- 1.41970 1.43526 1.44596 1.45693 1.46706 Alpha virt. eigenvalues -- 1.47753 1.48386 1.48538 1.49410 1.49837 Alpha virt. eigenvalues -- 1.51648 1.52516 1.52825 1.54652 1.55635 Alpha virt. eigenvalues -- 1.55986 1.56978 1.57434 1.57666 1.58231 Alpha virt. eigenvalues -- 1.59240 1.59707 1.59901 1.60804 1.61399 Alpha virt. eigenvalues -- 1.62107 1.62658 1.63226 1.63324 1.63639 Alpha virt. eigenvalues -- 1.65098 1.66738 1.67672 1.68269 1.68751 Alpha virt. eigenvalues -- 1.69652 1.70968 1.71094 1.72198 1.72784 Alpha virt. eigenvalues -- 1.73457 1.74968 1.75338 1.76201 1.76720 Alpha virt. eigenvalues -- 1.76812 1.78193 1.78939 1.80734 1.80998 Alpha virt. eigenvalues -- 1.81550 1.82629 1.84290 1.84760 1.85177 Alpha virt. eigenvalues -- 1.87226 1.87690 1.88126 1.89205 1.89495 Alpha virt. eigenvalues -- 1.90710 1.91904 1.92127 1.92846 1.94709 Alpha virt. eigenvalues -- 1.95031 1.96875 1.97803 1.98374 1.99339 Alpha virt. eigenvalues -- 1.99953 2.01371 2.02821 2.04842 2.06202 Alpha virt. eigenvalues -- 2.06542 2.07085 2.08355 2.08832 2.09205 Alpha virt. eigenvalues -- 2.09933 2.11290 2.13234 2.13770 2.14097 Alpha virt. eigenvalues -- 2.15172 2.16435 2.17355 2.18314 2.19577 Alpha virt. eigenvalues -- 2.21024 2.21482 2.22021 2.24329 2.24618 Alpha virt. eigenvalues -- 2.25360 2.26444 2.27205 2.27825 2.29425 Alpha virt. eigenvalues -- 2.30384 2.33276 2.33582 2.34644 2.35935 Alpha virt. eigenvalues -- 2.37786 2.38850 2.40252 2.42485 2.43601 Alpha virt. eigenvalues -- 2.43969 2.45342 2.46675 2.47375 2.49189 Alpha virt. eigenvalues -- 2.49862 2.50978 2.54285 2.56398 2.56789 Alpha virt. eigenvalues -- 2.58072 2.59840 2.62737 2.64290 2.64666 Alpha virt. eigenvalues -- 2.66577 2.67502 2.69089 2.70795 2.73663 Alpha virt. eigenvalues -- 2.74556 2.75104 2.75783 2.78166 2.79292 Alpha virt. eigenvalues -- 2.82580 2.84327 2.84708 2.86611 2.90454 Alpha virt. eigenvalues -- 2.92469 2.95500 2.96416 2.96776 3.00145 Alpha virt. eigenvalues -- 3.01525 3.03298 3.04084 3.06480 3.09761 Alpha virt. eigenvalues -- 3.11303 3.12789 3.15742 3.16634 3.19605 Alpha virt. eigenvalues -- 3.20397 3.24094 3.24480 3.25730 3.27351 Alpha virt. eigenvalues -- 3.30277 3.31795 3.33880 3.35117 3.36628 Alpha virt. eigenvalues -- 3.37893 3.39041 3.41993 3.43335 3.44926 Alpha virt. eigenvalues -- 3.45133 3.45688 3.46284 3.47363 3.48475 Alpha virt. eigenvalues -- 3.48838 3.49813 3.50956 3.51940 3.54763 Alpha virt. eigenvalues -- 3.55462 3.57735 3.58673 3.60321 3.61595 Alpha virt. eigenvalues -- 3.62590 3.64071 3.65661 3.67500 3.67813 Alpha virt. eigenvalues -- 3.69738 3.70616 3.72431 3.72685 3.73940 Alpha virt. eigenvalues -- 3.74525 3.76189 3.77222 3.78823 3.79894 Alpha virt. eigenvalues -- 3.80312 3.83397 3.84614 3.86957 3.87677 Alpha virt. eigenvalues -- 3.89606 3.90484 3.91579 3.92385 3.94103 Alpha virt. eigenvalues -- 3.95405 3.96638 3.97671 3.99807 4.00345 Alpha virt. eigenvalues -- 4.02391 4.03954 4.04239 4.05256 4.06809 Alpha virt. eigenvalues -- 4.08081 4.08345 4.08903 4.10633 4.11983 Alpha virt. eigenvalues -- 4.12915 4.13717 4.15050 4.17350 4.19039 Alpha virt. eigenvalues -- 4.20807 4.21354 4.22191 4.25031 4.27040 Alpha virt. eigenvalues -- 4.29096 4.31268 4.33219 4.34995 4.36240 Alpha virt. eigenvalues -- 4.37080 4.39513 4.40260 4.41927 4.43557 Alpha virt. eigenvalues -- 4.44313 4.45876 4.46995 4.49009 4.49959 Alpha virt. eigenvalues -- 4.50672 4.52222 4.54292 4.55855 4.56905 Alpha virt. eigenvalues -- 4.56942 4.59883 4.61026 4.62222 4.62792 Alpha virt. eigenvalues -- 4.63657 4.64574 4.66564 4.66707 4.69402 Alpha virt. eigenvalues -- 4.73630 4.74365 4.77466 4.79830 4.80432 Alpha virt. eigenvalues -- 4.81676 4.84386 4.85788 4.86581 4.89803 Alpha virt. eigenvalues -- 4.91989 4.93501 4.96449 4.98201 4.99757 Alpha virt. eigenvalues -- 5.01507 5.02750 5.03896 5.04927 5.05441 Alpha virt. eigenvalues -- 5.07690 5.08807 5.10233 5.11262 5.15127 Alpha virt. eigenvalues -- 5.15673 5.15747 5.16344 5.18348 5.20244 Alpha virt. eigenvalues -- 5.21682 5.22916 5.23781 5.25228 5.27938 Alpha virt. eigenvalues -- 5.30650 5.31914 5.32494 5.33387 5.35986 Alpha virt. eigenvalues -- 5.39328 5.41591 5.42594 5.46542 5.47661 Alpha virt. eigenvalues -- 5.51195 5.53914 5.54368 5.57249 5.61015 Alpha virt. eigenvalues -- 5.62054 5.63241 5.65354 5.67476 5.68638 Alpha virt. eigenvalues -- 5.76103 5.84371 5.84950 5.86633 5.87311 Alpha virt. eigenvalues -- 5.88060 5.91357 5.93273 5.96031 5.96716 Alpha virt. eigenvalues -- 5.99847 6.03128 6.04116 6.08850 6.12227 Alpha virt. eigenvalues -- 6.19318 6.20250 6.25930 6.27667 6.28262 Alpha virt. eigenvalues -- 6.30120 6.33375 6.37037 6.38012 6.39718 Alpha virt. eigenvalues -- 6.42462 6.49447 6.51887 6.51948 6.54602 Alpha virt. eigenvalues -- 6.56067 6.58949 6.59269 6.62733 6.66142 Alpha virt. eigenvalues -- 6.66996 6.70607 6.71112 6.74507 6.76567 Alpha virt. eigenvalues -- 6.80737 6.81282 6.83204 6.89692 6.91018 Alpha virt. eigenvalues -- 6.92120 6.94671 6.99151 7.01663 7.02305 Alpha virt. eigenvalues -- 7.04198 7.09208 7.11503 7.15646 7.16547 Alpha virt. eigenvalues -- 7.18762 7.25424 7.27467 7.30441 7.36200 Alpha virt. eigenvalues -- 7.39568 7.48155 7.50669 7.59591 7.74324 Alpha virt. eigenvalues -- 7.78887 7.84141 7.97321 8.20402 8.27655 Alpha virt. eigenvalues -- 8.35261 13.45142 15.13993 15.33849 15.46022 Alpha virt. eigenvalues -- 17.27845 17.66418 17.79843 18.36091 19.32104 Beta occ. eigenvalues -- -19.35904 -19.31817 -19.31637 -19.30108 -10.35330 Beta occ. eigenvalues -- -10.34990 -10.29374 -10.28627 -10.28539 -1.27475 Beta occ. eigenvalues -- -1.24130 -1.02747 -0.95949 -0.88266 -0.84799 Beta occ. eigenvalues -- -0.80192 -0.70961 -0.68382 -0.62557 -0.61141 Beta occ. eigenvalues -- -0.58933 -0.57446 -0.55590 -0.54036 -0.53066 Beta occ. eigenvalues -- -0.49817 -0.49362 -0.48285 -0.47830 -0.46681 Beta occ. eigenvalues -- -0.44268 -0.43233 -0.42536 -0.39433 -0.36212 Beta occ. eigenvalues -- -0.34384 Beta virt. eigenvalues -- -0.02821 0.02623 0.03486 0.03939 0.04196 Beta virt. eigenvalues -- 0.05473 0.05569 0.05637 0.06495 0.07161 Beta virt. eigenvalues -- 0.08028 0.08425 0.08937 0.10425 0.10863 Beta virt. eigenvalues -- 0.11141 0.11446 0.12422 0.12628 0.13077 Beta virt. eigenvalues -- 0.13442 0.13711 0.14157 0.14523 0.14801 Beta virt. eigenvalues -- 0.15413 0.16296 0.16482 0.16551 0.17206 Beta virt. eigenvalues -- 0.17925 0.18390 0.19265 0.19552 0.20049 Beta virt. eigenvalues -- 0.20497 0.21155 0.21726 0.22105 0.22629 Beta virt. eigenvalues -- 0.23209 0.24414 0.24505 0.24547 0.25247 Beta virt. eigenvalues -- 0.25948 0.26444 0.26643 0.27501 0.28037 Beta virt. eigenvalues -- 0.28910 0.29014 0.29244 0.29572 0.29871 Beta virt. eigenvalues -- 0.30255 0.30796 0.31240 0.31461 0.32129 Beta virt. eigenvalues -- 0.32460 0.33507 0.34375 0.34488 0.35081 Beta virt. eigenvalues -- 0.35607 0.35972 0.36670 0.37255 0.37505 Beta virt. eigenvalues -- 0.38479 0.38915 0.39019 0.39225 0.39282 Beta virt. eigenvalues -- 0.39837 0.40301 0.41153 0.41772 0.41895 Beta virt. eigenvalues -- 0.42233 0.42742 0.43055 0.44035 0.44385 Beta virt. eigenvalues -- 0.44972 0.45167 0.45412 0.46132 0.46670 Beta virt. eigenvalues -- 0.47127 0.47606 0.48323 0.48718 0.49249 Beta virt. eigenvalues -- 0.49818 0.50438 0.51336 0.51714 0.52096 Beta virt. eigenvalues -- 0.52775 0.53285 0.53867 0.54238 0.54576 Beta virt. eigenvalues -- 0.55096 0.55930 0.56613 0.57092 0.57391 Beta virt. eigenvalues -- 0.58456 0.58849 0.59043 0.60027 0.60395 Beta virt. eigenvalues -- 0.61249 0.61618 0.63605 0.64234 0.64320 Beta virt. eigenvalues -- 0.65785 0.65834 0.67236 0.68557 0.68826 Beta virt. eigenvalues -- 0.69905 0.70468 0.71465 0.71592 0.72160 Beta virt. eigenvalues -- 0.74124 0.74347 0.74760 0.75175 0.76481 Beta virt. eigenvalues -- 0.76723 0.77597 0.77789 0.78180 0.79215 Beta virt. eigenvalues -- 0.79578 0.80269 0.81387 0.81598 0.82098 Beta virt. eigenvalues -- 0.82657 0.83497 0.83801 0.84516 0.85015 Beta virt. eigenvalues -- 0.85809 0.86499 0.86884 0.87784 0.88469 Beta virt. eigenvalues -- 0.88720 0.89700 0.89918 0.91094 0.91658 Beta virt. eigenvalues -- 0.91862 0.92282 0.93049 0.93562 0.94090 Beta virt. eigenvalues -- 0.94161 0.95328 0.96124 0.96581 0.97491 Beta virt. eigenvalues -- 0.98013 0.98802 0.99012 1.00284 1.01049 Beta virt. eigenvalues -- 1.01598 1.02020 1.02393 1.03639 1.04064 Beta virt. eigenvalues -- 1.04494 1.05580 1.06391 1.06719 1.07027 Beta virt. eigenvalues -- 1.07428 1.08062 1.08686 1.09506 1.10497 Beta virt. eigenvalues -- 1.11082 1.11642 1.11677 1.13642 1.14308 Beta virt. eigenvalues -- 1.14706 1.15610 1.15866 1.16721 1.17552 Beta virt. eigenvalues -- 1.18046 1.18896 1.19689 1.20716 1.21489 Beta virt. eigenvalues -- 1.22322 1.22752 1.23310 1.24063 1.24391 Beta virt. eigenvalues -- 1.25673 1.25811 1.27399 1.28703 1.29761 Beta virt. eigenvalues -- 1.30384 1.30839 1.31229 1.31826 1.32711 Beta virt. eigenvalues -- 1.34327 1.35327 1.35479 1.35931 1.37315 Beta virt. eigenvalues -- 1.37575 1.37768 1.38958 1.39420 1.40660 Beta virt. eigenvalues -- 1.41548 1.42423 1.43551 1.44602 1.45778 Beta virt. eigenvalues -- 1.46747 1.47808 1.48563 1.48626 1.49444 Beta virt. eigenvalues -- 1.49984 1.51770 1.52598 1.52940 1.54723 Beta virt. eigenvalues -- 1.55673 1.56071 1.57015 1.57470 1.57726 Beta virt. eigenvalues -- 1.58276 1.59305 1.59755 1.59978 1.60847 Beta virt. eigenvalues -- 1.61455 1.62166 1.62691 1.63291 1.63378 Beta virt. eigenvalues -- 1.63701 1.65168 1.66791 1.67697 1.68439 Beta virt. eigenvalues -- 1.68891 1.69710 1.71042 1.71112 1.72432 Beta virt. eigenvalues -- 1.72864 1.73542 1.75044 1.75418 1.76258 Beta virt. eigenvalues -- 1.76814 1.76840 1.78279 1.79084 1.80817 Beta virt. eigenvalues -- 1.81056 1.81605 1.82798 1.84405 1.84836 Beta virt. eigenvalues -- 1.85298 1.87295 1.87824 1.88216 1.89243 Beta virt. eigenvalues -- 1.89613 1.90826 1.92120 1.92264 1.93040 Beta virt. eigenvalues -- 1.94977 1.95155 1.96931 1.98091 1.98579 Beta virt. eigenvalues -- 1.99427 2.00008 2.01554 2.02961 2.04966 Beta virt. eigenvalues -- 2.06327 2.06675 2.07225 2.08467 2.08927 Beta virt. eigenvalues -- 2.09442 2.10055 2.11420 2.13434 2.14249 Beta virt. eigenvalues -- 2.14637 2.15370 2.16852 2.17704 2.18824 Beta virt. eigenvalues -- 2.19823 2.21229 2.21614 2.22167 2.24486 Beta virt. eigenvalues -- 2.24818 2.25925 2.26741 2.27641 2.28396 Beta virt. eigenvalues -- 2.29568 2.31162 2.33793 2.33988 2.35463 Beta virt. eigenvalues -- 2.36165 2.37902 2.39014 2.40384 2.42700 Beta virt. eigenvalues -- 2.43844 2.44130 2.45519 2.46953 2.47574 Beta virt. eigenvalues -- 2.49389 2.50216 2.51300 2.54491 2.56723 Beta virt. eigenvalues -- 2.56991 2.58191 2.60333 2.62947 2.64544 Beta virt. eigenvalues -- 2.65009 2.66763 2.67822 2.69347 2.71022 Beta virt. eigenvalues -- 2.73854 2.74916 2.75283 2.76155 2.78291 Beta virt. eigenvalues -- 2.79406 2.82766 2.84466 2.84964 2.86694 Beta virt. eigenvalues -- 2.90702 2.92709 2.96011 2.96585 2.97109 Beta virt. eigenvalues -- 3.00291 3.01745 3.03493 3.04326 3.06750 Beta virt. eigenvalues -- 3.09940 3.11401 3.12939 3.15886 3.16756 Beta virt. eigenvalues -- 3.19715 3.20741 3.24242 3.24877 3.26031 Beta virt. eigenvalues -- 3.27768 3.30583 3.32458 3.33985 3.35169 Beta virt. eigenvalues -- 3.36741 3.38065 3.39179 3.42093 3.43402 Beta virt. eigenvalues -- 3.44951 3.45267 3.45836 3.46365 3.47427 Beta virt. eigenvalues -- 3.48666 3.48987 3.49904 3.51021 3.52024 Beta virt. eigenvalues -- 3.54852 3.55592 3.57824 3.58742 3.60437 Beta virt. eigenvalues -- 3.61630 3.62699 3.64134 3.65780 3.67535 Beta virt. eigenvalues -- 3.67897 3.69825 3.70799 3.72479 3.72703 Beta virt. eigenvalues -- 3.73989 3.74631 3.76285 3.77319 3.78878 Beta virt. eigenvalues -- 3.79931 3.80389 3.83461 3.84664 3.86990 Beta virt. eigenvalues -- 3.87784 3.89649 3.90519 3.91632 3.92435 Beta virt. eigenvalues -- 3.94138 3.95460 3.96713 3.97732 3.99833 Beta virt. eigenvalues -- 4.00402 4.02477 4.04033 4.04281 4.05330 Beta virt. eigenvalues -- 4.06867 4.08118 4.08380 4.08971 4.10703 Beta virt. eigenvalues -- 4.12039 4.12948 4.13772 4.15118 4.17479 Beta virt. eigenvalues -- 4.19105 4.21048 4.21401 4.22293 4.25203 Beta virt. eigenvalues -- 4.27211 4.29116 4.31483 4.33320 4.35056 Beta virt. eigenvalues -- 4.36350 4.37587 4.39778 4.40529 4.42084 Beta virt. eigenvalues -- 4.43675 4.44495 4.45937 4.47175 4.49433 Beta virt. eigenvalues -- 4.50102 4.50839 4.52526 4.54379 4.56106 Beta virt. eigenvalues -- 4.56981 4.57191 4.60118 4.61156 4.62607 Beta virt. eigenvalues -- 4.62975 4.64043 4.64837 4.66705 4.68072 Beta virt. eigenvalues -- 4.70167 4.73867 4.74407 4.77739 4.79899 Beta virt. eigenvalues -- 4.80484 4.81920 4.84482 4.86085 4.87008 Beta virt. eigenvalues -- 4.90010 4.92019 4.94126 4.96757 4.98336 Beta virt. eigenvalues -- 4.99773 5.01541 5.02914 5.03925 5.05068 Beta virt. eigenvalues -- 5.05638 5.07734 5.08848 5.10291 5.11328 Beta virt. eigenvalues -- 5.15160 5.15697 5.15892 5.16383 5.18433 Beta virt. eigenvalues -- 5.20278 5.21755 5.23052 5.23815 5.25258 Beta virt. eigenvalues -- 5.28059 5.30732 5.31956 5.32547 5.33472 Beta virt. eigenvalues -- 5.36024 5.39356 5.41640 5.42700 5.46626 Beta virt. eigenvalues -- 5.47691 5.51241 5.53986 5.54401 5.57334 Beta virt. eigenvalues -- 5.61076 5.62106 5.63297 5.65431 5.67565 Beta virt. eigenvalues -- 5.68965 5.76730 5.84462 5.85065 5.86679 Beta virt. eigenvalues -- 5.87357 5.88393 5.91507 5.93316 5.96541 Beta virt. eigenvalues -- 5.97980 6.00921 6.03992 6.04897 6.08911 Beta virt. eigenvalues -- 6.12494 6.19421 6.21052 6.27303 6.29372 Beta virt. eigenvalues -- 6.30508 6.31448 6.33643 6.37208 6.40081 Beta virt. eigenvalues -- 6.40474 6.42661 6.50660 6.52168 6.52896 Beta virt. eigenvalues -- 6.55560 6.57019 6.59193 6.60426 6.64283 Beta virt. eigenvalues -- 6.67358 6.68121 6.71103 6.72928 6.74929 Beta virt. eigenvalues -- 6.76782 6.81462 6.86768 6.87617 6.89761 Beta virt. eigenvalues -- 6.92310 6.92476 6.97248 6.99310 7.01914 Beta virt. eigenvalues -- 7.04218 7.05867 7.09335 7.11546 7.16798 Beta virt. eigenvalues -- 7.19704 7.20533 7.26498 7.27619 7.33164 Beta virt. eigenvalues -- 7.36408 7.40910 7.50531 7.51331 7.59676 Beta virt. eigenvalues -- 7.74349 7.79931 7.84170 7.98670 8.20404 Beta virt. eigenvalues -- 8.28702 8.35263 13.47948 15.14119 15.34238 Beta virt. eigenvalues -- 15.46887 17.27848 17.66440 17.79832 18.36121 Beta virt. eigenvalues -- 19.32138 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.385651 0.444361 -0.005246 -0.008974 -0.008190 -0.002600 2 C 0.444361 6.431371 0.387244 0.411025 -0.302830 -0.158493 3 H -0.005246 0.387244 0.412946 -0.013292 -0.018751 -0.000250 4 H -0.008974 0.411025 -0.013292 0.379597 -0.029522 -0.021461 5 C -0.008190 -0.302830 -0.018751 -0.029522 5.898404 0.260508 6 H -0.002600 -0.158493 -0.000250 -0.021461 0.260508 0.570991 7 C 0.000165 0.135499 -0.030160 0.014181 -0.149360 -0.107036 8 H 0.001215 -0.050454 -0.037918 -0.004724 -0.066784 0.000641 9 H -0.023218 -0.075674 -0.002941 0.005765 0.041978 0.015107 10 C 0.007428 -0.026604 0.003609 -0.002234 0.081083 0.021126 11 H 0.000526 -0.001591 0.000881 -0.000871 0.013089 0.003164 12 C -0.000712 -0.003252 0.002355 0.000265 -0.033901 0.002124 13 H -0.000437 0.000296 0.000905 0.000123 0.003365 0.000138 14 H 0.000470 0.001830 -0.000061 -0.000009 -0.001492 0.001308 15 H 0.000129 0.000300 0.000000 -0.000026 -0.001328 -0.000543 16 O -0.003406 0.059766 0.003331 0.007235 -0.311164 0.003694 17 O -0.003915 -0.019690 0.018709 0.001526 -0.067147 0.006957 18 H 0.000655 0.003379 0.006821 -0.000891 0.004179 0.002273 19 O 0.000041 0.005081 0.000012 0.000728 0.023287 -0.017462 20 O -0.001526 -0.003265 0.000235 -0.000369 0.018428 0.002309 7 8 9 10 11 12 1 H 0.000165 0.001215 -0.023218 0.007428 0.000526 -0.000712 2 C 0.135499 -0.050454 -0.075674 -0.026604 -0.001591 -0.003252 3 H -0.030160 -0.037918 -0.002941 0.003609 0.000881 0.002355 4 H 0.014181 -0.004724 0.005765 -0.002234 -0.000871 0.000265 5 C -0.149360 -0.066784 0.041978 0.081083 0.013089 -0.033901 6 H -0.107036 0.000641 0.015107 0.021126 0.003164 0.002124 7 C 6.339846 0.286479 0.115571 -0.226973 -0.071392 0.121398 8 H 0.286479 0.753173 -0.103378 -0.025281 0.002921 -0.056333 9 H 0.115571 -0.103378 0.806402 -0.073579 0.008445 -0.052248 10 C -0.226973 -0.025281 -0.073579 6.145698 0.318804 -0.393611 11 H -0.071392 0.002921 0.008445 0.318804 0.473180 -0.123208 12 C 0.121398 -0.056333 -0.052248 -0.393611 -0.123208 6.424797 13 H 0.003531 -0.021621 0.007659 -0.010073 0.000105 0.408648 14 H -0.024372 -0.001344 -0.032278 -0.032207 -0.008867 0.414613 15 H 0.012865 0.007683 -0.006415 -0.027274 -0.012503 0.409974 16 O 0.065677 0.019878 -0.021911 0.019297 -0.006207 0.003183 17 O -0.066299 -0.038420 0.029655 0.017954 0.006663 0.000336 18 H 0.011580 0.002204 -0.001659 -0.004104 -0.000319 -0.000219 19 O 0.069289 -0.006328 -0.017434 -0.277335 0.025382 0.067725 20 O -0.065261 0.015526 -0.006300 -0.055727 -0.003769 0.018244 13 14 15 16 17 18 1 H -0.000437 0.000470 0.000129 -0.003406 -0.003915 0.000655 2 C 0.000296 0.001830 0.000300 0.059766 -0.019690 0.003379 3 H 0.000905 -0.000061 0.000000 0.003331 0.018709 0.006821 4 H 0.000123 -0.000009 -0.000026 0.007235 0.001526 -0.000891 5 C 0.003365 -0.001492 -0.001328 -0.311164 -0.067147 0.004179 6 H 0.000138 0.001308 -0.000543 0.003694 0.006957 0.002273 7 C 0.003531 -0.024372 0.012865 0.065677 -0.066299 0.011580 8 H -0.021621 -0.001344 0.007683 0.019878 -0.038420 0.002204 9 H 0.007659 -0.032278 -0.006415 -0.021911 0.029655 -0.001659 10 C -0.010073 -0.032207 -0.027274 0.019297 0.017954 -0.004104 11 H 0.000105 -0.008867 -0.012503 -0.006207 0.006663 -0.000319 12 C 0.408648 0.414613 0.409974 0.003183 0.000336 -0.000219 13 H 0.358102 -0.010748 -0.007269 -0.001623 0.002008 -0.000357 14 H -0.010748 0.406732 -0.007348 0.000223 0.000182 -0.000030 15 H -0.007269 -0.007348 0.380538 0.001127 -0.000255 -0.000008 16 O -0.001623 0.000223 0.001127 8.844518 -0.181250 0.018240 17 O 0.002008 0.000182 -0.000255 -0.181250 8.438146 0.147313 18 H -0.000357 -0.000030 -0.000008 0.018240 0.147313 0.682917 19 O -0.004393 0.013749 -0.005905 -0.001984 -0.003533 0.000461 20 O -0.001477 0.020933 0.003372 -0.000220 -0.000614 -0.000011 19 20 1 H 0.000041 -0.001526 2 C 0.005081 -0.003265 3 H 0.000012 0.000235 4 H 0.000728 -0.000369 5 C 0.023287 0.018428 6 H -0.017462 0.002309 7 C 0.069289 -0.065261 8 H -0.006328 0.015526 9 H -0.017434 -0.006300 10 C -0.277335 -0.055727 11 H 0.025382 -0.003769 12 C 0.067725 0.018244 13 H -0.004393 -0.001477 14 H 0.013749 0.020933 15 H -0.005905 0.003372 16 O -0.001984 -0.000220 17 O -0.003533 -0.000614 18 H 0.000461 -0.000011 19 O 8.688585 -0.296511 20 O -0.296511 8.754020 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003453 0.000210 0.001076 -0.000321 0.000454 -0.000993 2 C 0.000210 -0.002605 -0.000272 -0.000083 0.002740 0.001847 3 H 0.001076 -0.000272 0.000083 -0.000312 -0.000063 -0.000011 4 H -0.000321 -0.000083 -0.000312 0.000295 0.000369 0.000168 5 C 0.000454 0.002740 -0.000063 0.000369 0.004495 -0.002210 6 H -0.000993 0.001847 -0.000011 0.000168 -0.002210 -0.001906 7 C 0.000049 0.001466 0.002021 -0.000466 -0.001594 0.001181 8 H -0.005671 -0.004954 -0.003768 0.000267 -0.012082 0.004155 9 H 0.003032 -0.000494 0.000936 -0.000031 0.002076 -0.002064 10 C -0.001450 0.001031 -0.000052 0.000225 0.003386 0.000342 11 H -0.000078 0.000345 0.000099 -0.000002 0.001645 -0.000800 12 C -0.000055 0.000441 0.000164 0.000021 0.004379 0.000098 13 H 0.000001 0.000110 0.000012 -0.000008 -0.001241 -0.000042 14 H -0.000092 0.000065 0.000013 0.000004 0.000898 0.000057 15 H 0.000021 -0.000021 -0.000001 0.000005 0.000757 0.000015 16 O 0.000188 -0.000331 0.000058 -0.000063 -0.000280 -0.000041 17 O 0.000000 0.000507 0.000315 0.000208 0.001122 -0.000674 18 H 0.000092 -0.000022 -0.000044 -0.000046 -0.000481 -0.000008 19 O 0.000869 0.000451 0.000021 0.000084 -0.004007 -0.003783 20 O -0.000723 -0.001120 -0.000188 -0.000020 0.001524 0.001737 7 8 9 10 11 12 1 H 0.000049 -0.005671 0.003032 -0.001450 -0.000078 -0.000055 2 C 0.001466 -0.004954 -0.000494 0.001031 0.000345 0.000441 3 H 0.002021 -0.003768 0.000936 -0.000052 0.000099 0.000164 4 H -0.000466 0.000267 -0.000031 0.000225 -0.000002 0.000021 5 C -0.001594 -0.012082 0.002076 0.003386 0.001645 0.004379 6 H 0.001181 0.004155 -0.002064 0.000342 -0.000800 0.000098 7 C 0.053919 -0.063280 0.013761 0.004515 0.001016 0.002871 8 H -0.063280 0.151298 -0.044595 0.000632 -0.008859 -0.004503 9 H 0.013761 -0.044595 0.023021 -0.008094 0.002274 0.006578 10 C 0.004515 0.000632 -0.008094 -0.052322 -0.005269 0.022739 11 H 0.001016 -0.008859 0.002274 -0.005269 0.005327 0.000973 12 C 0.002871 -0.004503 0.006578 0.022739 0.000973 -0.007754 13 H -0.002213 -0.011784 0.003896 0.003121 0.003848 0.003698 14 H 0.001130 0.004872 -0.003063 0.007211 -0.001062 -0.008542 15 H 0.002018 0.003470 -0.001515 -0.005456 -0.002903 -0.000509 16 O -0.000570 -0.000704 0.000052 0.000209 0.000054 0.000335 17 O 0.001380 -0.003121 0.000790 -0.001074 -0.000291 -0.000207 18 H 0.000117 -0.000282 0.000069 0.000203 0.000116 0.000030 19 O 0.010848 -0.010438 0.007152 -0.005247 0.004108 -0.011383 20 O -0.011999 0.006941 -0.007881 0.027824 0.002353 -0.005924 13 14 15 16 17 18 1 H 0.000001 -0.000092 0.000021 0.000188 0.000000 0.000092 2 C 0.000110 0.000065 -0.000021 -0.000331 0.000507 -0.000022 3 H 0.000012 0.000013 -0.000001 0.000058 0.000315 -0.000044 4 H -0.000008 0.000004 0.000005 -0.000063 0.000208 -0.000046 5 C -0.001241 0.000898 0.000757 -0.000280 0.001122 -0.000481 6 H -0.000042 0.000057 0.000015 -0.000041 -0.000674 -0.000008 7 C -0.002213 0.001130 0.002018 -0.000570 0.001380 0.000117 8 H -0.011784 0.004872 0.003470 -0.000704 -0.003121 -0.000282 9 H 0.003896 -0.003063 -0.001515 0.000052 0.000790 0.000069 10 C 0.003121 0.007211 -0.005456 0.000209 -0.001074 0.000203 11 H 0.003848 -0.001062 -0.002903 0.000054 -0.000291 0.000116 12 C 0.003698 -0.008542 -0.000509 0.000335 -0.000207 0.000030 13 H 0.010649 -0.001784 -0.009288 -0.000174 0.000206 -0.000001 14 H -0.001784 -0.000812 0.002485 0.000097 -0.000102 -0.000007 15 H -0.009288 0.002485 0.011012 0.000055 -0.000056 0.000000 16 O -0.000174 0.000097 0.000055 0.000738 0.000351 -0.000097 17 O 0.000206 -0.000102 -0.000056 0.000351 -0.000649 0.000770 18 H -0.000001 -0.000007 0.000000 -0.000097 0.000770 -0.000431 19 O -0.003286 0.000605 0.006618 0.001041 0.000686 0.000010 20 O 0.003612 -0.005145 -0.006233 -0.000522 -0.000092 -0.000031 19 20 1 H 0.000869 -0.000723 2 C 0.000451 -0.001120 3 H 0.000021 -0.000188 4 H 0.000084 -0.000020 5 C -0.004007 0.001524 6 H -0.003783 0.001737 7 C 0.010848 -0.011999 8 H -0.010438 0.006941 9 H 0.007152 -0.007881 10 C -0.005247 0.027824 11 H 0.004108 0.002353 12 C -0.011383 -0.005924 13 H -0.003286 0.003612 14 H 0.000605 -0.005145 15 H 0.006618 -0.006233 16 O 0.001041 -0.000522 17 O 0.000686 -0.000092 18 H 0.000010 -0.000031 19 O 0.475737 -0.171735 20 O -0.171735 0.865031 Mulliken charges and spin densities: 1 2 1 H 0.217582 0.000061 2 C -1.238300 -0.000691 3 H 0.271568 0.000085 4 H 0.261928 0.000295 5 C 0.646147 0.001887 6 H 0.417505 -0.002934 7 C -0.435230 0.016170 8 H 0.322864 -0.002405 9 H 0.386453 -0.004102 10 C 0.540003 -0.007524 11 H 0.375566 0.002893 12 C -1.210179 0.003450 13 H 0.273117 -0.000669 14 H 0.258716 -0.003172 15 H 0.252884 0.000473 16 O -0.518404 0.000396 17 O -0.288326 0.000070 18 H 0.127577 -0.000043 19 O -0.263455 0.298352 20 O -0.398017 0.697407 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.487222 -0.000249 5 C 1.063652 -0.001047 7 C 0.274088 0.009663 10 C 0.915569 -0.004631 12 C -0.425462 0.000083 16 O -0.518404 0.000396 17 O -0.160749 0.000027 19 O -0.263455 0.298352 20 O -0.398017 0.697407 APT charges: 1 1 H 0.010454 2 C -0.022894 3 H 0.004080 4 H -0.015346 5 C 0.455321 6 H -0.015473 7 C -0.052874 8 H 0.017348 9 H 0.014226 10 C 0.407671 11 H -0.001396 12 C -0.015632 13 H 0.015047 14 H 0.014303 15 H -0.006600 16 O -0.331553 17 O -0.305918 18 H 0.250950 19 O -0.298606 20 O -0.123108 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.023706 5 C 0.439848 7 C -0.021300 10 C 0.406276 12 C 0.007119 16 O -0.331553 17 O -0.054968 19 O -0.298606 20 O -0.123108 Electronic spatial extent (au): = 1435.8504 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3298 Y= 0.8857 Z= 1.8043 Tot= 3.0770 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3134 YY= -55.3423 ZZ= -56.3046 XY= -5.3831 XZ= -0.9593 YZ= -0.3068 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0067 YY= -1.0222 ZZ= -1.9845 XY= -5.3831 XZ= -0.9593 YZ= -0.3068 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.4874 YYY= 0.5591 ZZZ= -5.3745 XYY= 4.7661 XXY= 19.0075 XXZ= -0.1110 XZZ= -0.8412 YZZ= 0.3536 YYZ= -1.3934 XYZ= 2.6180 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4505 YYYY= -415.0418 ZZZZ= -234.1398 XXXY= 40.6597 XXXZ= -19.4616 YYYX= 14.0278 YYYZ= -0.0577 ZZZX= 1.0016 ZZZY= 0.7689 XXYY= -259.7921 XXZZ= -236.2801 YYZZ= -102.9614 XXYZ= -7.4609 YYXZ= -2.9848 ZZXY= 7.9442 N-N= 5.018945036742D+02 E-N=-2.170908815347D+03 KE= 4.950199795760D+02 Exact polarizability: 89.825 2.447 84.336 0.096 0.026 71.810 Approx polarizability: 85.387 7.915 92.374 -0.182 -0.255 83.494 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00554 -0.00198 -0.00185 2 C(13) 0.00009 0.09950 0.03551 0.03319 3 H(1) 0.00004 0.16042 0.05724 0.05351 4 H(1) 0.00006 0.25914 0.09247 0.08644 5 C(13) -0.00057 -0.63956 -0.22821 -0.21334 6 H(1) 0.00001 0.06446 0.02300 0.02150 7 C(13) 0.00300 3.37321 1.20365 1.12518 8 H(1) -0.00042 -1.87994 -0.67081 -0.62708 9 H(1) -0.00014 -0.63331 -0.22598 -0.21125 10 C(13) -0.00994 -11.17444 -3.98732 -3.72739 11 H(1) -0.00033 -1.48874 -0.53122 -0.49659 12 C(13) 0.00446 5.01362 1.78898 1.67236 13 H(1) -0.00041 -1.84764 -0.65928 -0.61631 14 H(1) -0.00005 -0.22420 -0.08000 -0.07479 15 H(1) -0.00026 -1.16553 -0.41589 -0.38878 16 O(17) -0.00008 0.04973 0.01775 0.01659 17 O(17) -0.00007 0.04134 0.01475 0.01379 18 H(1) 0.00000 0.00541 0.00193 0.00181 19 O(17) 0.04108 -24.90409 -8.88640 -8.30711 20 O(17) 0.04019 -24.36162 -8.69283 -8.12616 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002244 -0.001350 -0.000894 2 Atom 0.002764 -0.001460 -0.001303 3 Atom 0.001677 -0.001089 -0.000588 4 Atom 0.002002 -0.000992 -0.001010 5 Atom 0.007203 -0.003666 -0.003537 6 Atom 0.011263 -0.005212 -0.006051 7 Atom 0.001967 -0.005446 0.003479 8 Atom 0.000491 -0.000373 -0.000117 9 Atom 0.002467 -0.006660 0.004193 10 Atom -0.002658 0.006017 -0.003359 11 Atom -0.000542 0.009768 -0.009226 12 Atom -0.005210 -0.000695 0.005905 13 Atom -0.002769 0.003337 -0.000568 14 Atom -0.007328 0.003059 0.004268 15 Atom -0.003148 0.007436 -0.004289 16 Atom 0.003324 -0.001573 -0.001751 17 Atom 0.001650 -0.000684 -0.000966 18 Atom 0.001204 -0.000432 -0.000772 19 Atom 0.993826 -0.159283 -0.834543 20 Atom 1.787339 -0.314805 -1.472534 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001096 0.001850 -0.000551 2 Atom -0.000407 0.001280 -0.000087 3 Atom 0.000233 0.001204 0.000088 4 Atom -0.000423 0.000371 -0.000074 5 Atom 0.000974 0.001885 -0.000108 6 Atom -0.002890 -0.001353 -0.000424 7 Atom -0.001722 0.017360 -0.006399 8 Atom 0.003067 0.003852 0.002646 9 Atom 0.003675 0.010684 0.001783 10 Atom 0.009073 0.004986 0.008586 11 Atom 0.010518 0.000317 0.000497 12 Atom -0.004357 -0.013519 0.013643 13 Atom 0.001555 0.000424 0.004396 14 Atom -0.001023 -0.002713 0.009136 15 Atom -0.005091 -0.001158 0.003679 16 Atom 0.002027 -0.000486 -0.000609 17 Atom 0.001373 0.000328 0.000063 18 Atom 0.000845 0.000083 0.000023 19 Atom -1.092890 -0.073046 0.094651 20 Atom -1.981730 -0.165651 0.120903 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0018 -0.942 -0.336 -0.314 -0.3143 0.3437 0.8849 1 H(1) Bbb -0.0017 -0.881 -0.314 -0.294 0.3609 0.9054 -0.2235 Bcc 0.0034 1.822 0.650 0.608 0.8781 -0.2491 0.4086 Baa -0.0017 -0.225 -0.080 -0.075 -0.2868 -0.1606 0.9444 2 C(13) Bbb -0.0015 -0.200 -0.071 -0.067 0.0400 0.9830 0.1793 Bcc 0.0032 0.425 0.152 0.142 0.9571 -0.0892 0.2755 Baa -0.0011 -0.598 -0.213 -0.199 -0.3322 0.6962 0.6363 3 H(1) Bbb -0.0011 -0.585 -0.209 -0.195 0.2275 0.7139 -0.6623 Bcc 0.0022 1.182 0.422 0.394 0.9154 0.0752 0.3956 Baa -0.0011 -0.574 -0.205 -0.191 0.0021 0.6683 0.7439 4 H(1) Bbb -0.0010 -0.550 -0.196 -0.183 0.1825 0.7311 -0.6574 Bcc 0.0021 1.124 0.401 0.375 0.9832 -0.1371 0.1204 Baa -0.0041 -0.547 -0.195 -0.182 -0.1807 0.6281 0.7568 5 C(13) Bbb -0.0035 -0.473 -0.169 -0.158 0.0408 0.7736 -0.6323 Bcc 0.0076 1.020 0.364 0.340 0.9827 0.0833 0.1654 Baa -0.0066 -3.522 -1.257 -1.175 0.1528 0.5651 0.8108 6 H(1) Bbb -0.0052 -2.797 -0.998 -0.933 0.0939 0.8084 -0.5811 Bcc 0.0118 6.319 2.255 2.108 0.9838 -0.1649 -0.0705 Baa -0.0157 -2.112 -0.754 -0.704 -0.6468 0.3218 0.6915 7 C(13) Bbb -0.0056 -0.756 -0.270 -0.252 0.3792 0.9223 -0.0746 Bcc 0.0214 2.868 1.023 0.957 0.6618 -0.2139 0.7185 Baa -0.0037 -1.970 -0.703 -0.657 0.7170 -0.1143 -0.6877 8 H(1) Bbb -0.0028 -1.472 -0.525 -0.491 -0.2847 0.8524 -0.4386 Bcc 0.0065 3.443 1.228 1.148 0.6363 0.5103 0.5786 Baa -0.0088 -4.713 -1.682 -1.572 -0.6024 0.6910 0.3995 9 H(1) Bbb -0.0059 -3.145 -1.122 -1.049 0.4241 0.7012 -0.5731 Bcc 0.0147 7.858 2.804 2.621 0.6762 0.1758 0.7155 Baa -0.0087 -1.161 -0.414 -0.387 -0.4910 0.6458 -0.5847 10 C(13) Bbb -0.0080 -1.074 -0.383 -0.358 0.7320 -0.0581 -0.6788 Bcc 0.0167 2.235 0.798 0.746 0.4723 0.7613 0.4442 Baa -0.0092 -4.930 -1.759 -1.644 -0.0146 -0.0181 0.9997 11 H(1) Bbb -0.0071 -3.788 -1.352 -1.264 0.8485 -0.5292 0.0028 Bcc 0.0163 8.718 3.111 2.908 0.5290 0.8483 0.0230 Baa -0.0160 -2.146 -0.766 -0.716 0.6539 -0.3913 0.6475 12 C(13) Bbb -0.0071 -0.950 -0.339 -0.317 0.6197 0.7680 -0.1617 Bcc 0.0231 3.096 1.105 1.033 -0.4340 0.5070 0.7447 Baa -0.0038 -2.001 -0.714 -0.667 0.5495 -0.5241 0.6507 13 H(1) Bbb -0.0027 -1.441 -0.514 -0.481 0.8191 0.1844 -0.5431 Bcc 0.0065 3.442 1.228 1.148 0.1646 0.8314 0.5307 Baa -0.0081 -4.340 -1.549 -1.448 0.9159 -0.2002 0.3478 14 H(1) Bbb -0.0050 -2.688 -0.959 -0.896 0.3797 0.7131 -0.5894 Bcc 0.0132 7.028 2.508 2.344 -0.1300 0.6719 0.7291 Baa -0.0055 -2.955 -1.055 -0.986 -0.5337 -0.4179 0.7352 15 H(1) Bbb -0.0049 -2.641 -0.942 -0.881 0.7665 0.1282 0.6293 Bcc 0.0105 5.596 1.997 1.867 -0.3572 0.8994 0.2519 Baa -0.0025 0.183 0.065 0.061 -0.2474 0.8335 0.4940 16 O(17) Bbb -0.0016 0.115 0.041 0.038 0.2635 -0.4327 0.8621 Bcc 0.0041 -0.299 -0.107 -0.100 0.9324 0.3435 -0.1126 Baa -0.0013 0.097 0.035 0.032 -0.4271 0.8746 0.2294 17 O(17) Bbb -0.0010 0.071 0.025 0.024 0.0094 -0.2494 0.9684 Bcc 0.0023 -0.168 -0.060 -0.056 0.9041 0.4158 0.0983 Baa -0.0008 -0.425 -0.152 -0.142 -0.3610 0.8091 0.4637 18 H(1) Bbb -0.0008 -0.410 -0.146 -0.137 0.1513 -0.4399 0.8852 Bcc 0.0016 0.835 0.298 0.279 0.9202 0.3897 0.0363 Baa -0.8735 63.207 22.554 21.083 -0.2892 -0.5467 0.7858 19 O(17) Bbb -0.7844 56.758 20.253 18.932 0.4303 0.6590 0.6169 Bcc 1.6579 -119.965 -42.806 -40.016 0.8551 -0.5166 -0.0447 Baa -1.5165 109.733 39.156 36.603 0.4382 0.7694 -0.4647 20 O(17) Bbb -1.4723 106.536 38.015 35.537 0.2746 0.3777 0.8843 Bcc 2.9888 -216.270 -77.170 -72.140 0.8559 -0.5151 -0.0457 --------------------------------------------------------------------------------- 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 --- -10.9741 -6.7522 0.0006 0.0008 0.0012 4.3594 Low frequencies --- 39.4556 66.3825 113.8791 Diagonal vibrational polarizability: 24.7468870 27.1079070 70.2931628 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 -- 39.4238 66.3702 113.8776 Red. masses -- 5.6008 4.9340 5.7923 Frc consts -- 0.0051 0.0128 0.0443 IR Inten -- 2.0270 3.1703 1.1737 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.15 -0.31 0.24 0.04 0.08 0.11 0.11 0.06 2 6 -0.04 -0.07 -0.14 0.16 0.05 0.04 0.07 0.14 0.07 3 1 -0.09 -0.19 0.00 0.11 0.12 0.00 -0.01 0.18 0.08 4 1 0.00 0.02 -0.14 0.19 0.09 0.05 0.12 0.20 0.10 5 6 0.03 0.07 -0.11 0.10 -0.08 0.01 0.05 0.06 0.03 6 1 0.05 0.18 -0.23 0.18 -0.12 0.01 0.07 0.01 0.06 7 6 0.00 0.01 -0.11 0.02 -0.19 -0.01 0.01 0.04 0.01 8 1 -0.03 0.04 -0.12 -0.04 -0.27 0.12 -0.02 0.07 -0.01 9 1 0.04 0.00 -0.10 -0.03 -0.27 -0.14 0.07 0.02 0.04 10 6 -0.04 -0.07 -0.12 0.09 -0.08 -0.02 -0.06 -0.04 0.03 11 1 -0.07 -0.17 -0.23 0.17 -0.13 -0.02 -0.12 0.05 0.08 12 6 0.03 0.07 -0.14 0.17 0.04 -0.04 -0.13 -0.21 0.09 13 1 0.08 0.16 -0.31 0.25 0.03 -0.09 -0.22 -0.16 0.10 14 1 0.08 0.19 0.00 0.12 0.12 0.01 -0.01 -0.29 0.08 15 1 -0.02 -0.03 -0.15 0.19 0.08 -0.05 -0.20 -0.30 0.12 16 8 0.11 0.17 0.04 0.02 -0.02 0.02 0.02 0.03 -0.02 17 8 0.15 0.03 0.22 -0.24 0.11 0.02 0.29 -0.07 -0.08 18 1 0.15 -0.02 0.25 -0.20 0.30 0.07 0.25 -0.23 -0.19 19 8 -0.11 -0.17 0.06 0.01 -0.03 -0.02 0.07 -0.06 -0.03 20 8 -0.14 -0.04 0.23 -0.27 0.14 -0.01 -0.33 0.14 -0.07 4 5 6 A A A Frequencies -- 157.8368 171.8974 221.6848 Red. masses -- 4.0928 3.2723 1.0705 Frc consts -- 0.0601 0.0570 0.0310 IR Inten -- 0.7143 4.2800 1.0427 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.07 -0.07 -0.30 0.03 0.13 -0.02 -0.01 -0.02 2 6 -0.01 -0.14 -0.15 -0.12 -0.11 0.06 -0.01 -0.01 0.00 3 1 0.25 -0.21 -0.23 -0.03 -0.11 0.02 -0.02 -0.02 0.02 4 1 -0.19 -0.27 -0.31 -0.16 -0.32 0.14 0.01 0.00 0.02 5 6 -0.06 0.01 0.04 0.04 0.00 -0.05 0.01 0.00 -0.01 6 1 -0.19 0.09 0.05 0.01 0.04 -0.06 0.01 0.01 -0.01 7 6 0.05 0.09 0.13 0.06 0.11 -0.10 0.01 0.01 -0.01 8 1 0.11 0.13 0.05 0.10 0.17 -0.18 0.02 0.02 -0.03 9 1 0.05 0.14 0.20 0.10 0.17 0.00 0.02 0.01 0.01 10 6 0.06 0.02 0.05 -0.02 0.04 -0.04 0.00 0.00 0.00 11 1 0.10 0.02 0.07 -0.14 0.10 -0.05 0.00 0.00 0.00 12 6 -0.10 -0.03 -0.13 -0.02 -0.12 0.10 -0.02 -0.01 -0.01 13 1 -0.24 0.04 -0.11 -0.08 -0.03 0.02 0.06 -0.37 0.44 14 1 -0.15 -0.02 -0.15 0.21 -0.19 0.18 -0.40 -0.18 -0.41 15 1 -0.04 -0.13 -0.27 -0.19 -0.27 0.22 0.26 0.46 -0.06 16 8 -0.09 0.02 0.02 0.22 -0.08 -0.02 0.03 0.00 -0.01 17 8 -0.08 0.02 0.01 -0.12 0.11 -0.04 0.00 0.02 -0.02 18 1 -0.08 0.08 -0.09 -0.06 0.16 0.31 0.01 -0.01 0.07 19 8 0.29 -0.10 0.02 0.01 -0.01 -0.01 -0.01 -0.01 0.01 20 8 -0.05 0.11 0.04 -0.03 0.05 0.03 -0.01 0.01 0.03 7 8 9 A A A Frequencies -- 224.2201 255.5539 284.7308 Red. masses -- 1.0876 1.1233 4.1511 Frc consts -- 0.0322 0.0432 0.1983 IR Inten -- 8.4595 107.8032 0.1589 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.35 -0.42 -0.03 -0.09 -0.10 -0.24 -0.23 -0.17 2 6 -0.02 -0.01 0.01 -0.03 -0.01 0.03 -0.09 -0.17 0.04 3 1 -0.40 -0.16 0.38 -0.14 -0.04 0.12 -0.06 -0.37 0.21 4 1 0.25 0.46 0.06 0.06 0.10 0.07 -0.09 -0.16 0.03 5 6 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.03 0.07 0.09 6 1 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.15 0.01 7 6 0.01 0.01 0.00 0.01 0.02 -0.03 -0.01 -0.04 0.11 8 1 0.03 0.02 -0.02 0.03 0.03 -0.05 -0.09 -0.05 0.17 9 1 0.01 0.02 0.02 0.02 0.04 0.00 0.03 -0.11 0.05 10 6 0.01 0.01 0.01 0.00 0.01 -0.02 -0.01 -0.07 0.08 11 1 0.01 0.02 0.01 -0.01 0.02 -0.02 0.05 -0.13 0.06 12 6 0.00 -0.01 0.00 0.01 -0.02 0.01 0.04 0.10 0.01 13 1 -0.02 0.02 -0.03 0.01 -0.05 0.04 0.14 0.11 -0.08 14 1 0.02 0.00 0.02 0.01 -0.05 -0.02 -0.04 0.23 0.08 15 1 -0.02 -0.04 0.00 0.00 0.01 0.03 0.10 0.12 -0.04 16 8 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.04 0.05 0.06 17 8 -0.03 0.00 -0.03 -0.01 -0.03 0.06 0.10 0.21 -0.20 18 1 -0.02 -0.15 0.22 -0.04 0.53 -0.79 0.09 0.24 -0.35 19 8 0.04 0.00 0.00 0.01 0.00 -0.01 -0.03 -0.03 0.03 20 8 0.01 0.02 0.01 0.01 0.01 0.02 -0.08 -0.13 -0.14 10 11 12 A A A Frequencies -- 305.2000 319.7717 376.9541 Red. masses -- 3.2864 2.5177 4.1670 Frc consts -- 0.1804 0.1517 0.3489 IR Inten -- 1.5741 4.6834 8.3188 Atom AN X Y Z X Y Z X Y Z 1 1 0.35 -0.20 -0.15 0.19 -0.06 -0.07 -0.10 0.18 0.05 2 6 0.19 -0.06 -0.07 0.08 0.01 -0.05 -0.08 0.12 -0.02 3 1 0.22 -0.13 -0.03 0.11 -0.01 -0.04 -0.22 0.26 -0.06 4 1 0.15 0.12 -0.24 0.04 0.11 -0.16 0.02 0.09 0.14 5 6 0.08 -0.03 0.06 -0.01 0.01 0.05 -0.01 0.01 -0.17 6 1 0.05 -0.03 0.07 -0.10 -0.01 0.12 0.00 0.00 -0.16 7 6 0.01 0.01 0.04 0.07 0.19 0.02 0.03 -0.05 0.00 8 1 -0.01 0.03 0.03 0.15 0.43 -0.29 0.10 -0.19 0.11 9 1 0.05 0.00 0.06 0.18 0.39 0.35 0.12 -0.19 -0.10 10 6 -0.05 0.02 0.05 -0.03 -0.02 -0.02 -0.05 0.01 0.20 11 1 -0.03 0.04 0.07 -0.10 -0.06 -0.09 -0.05 0.00 0.19 12 6 -0.20 0.01 -0.10 0.08 0.06 0.05 -0.12 0.18 0.03 13 1 -0.42 0.14 -0.12 0.23 -0.02 0.05 -0.10 0.23 -0.07 14 1 -0.23 0.02 -0.10 0.05 0.09 0.07 -0.31 0.36 0.09 15 1 -0.16 -0.19 -0.28 0.08 0.19 0.14 0.03 0.16 -0.17 16 8 0.14 -0.10 0.03 -0.01 -0.04 0.01 0.16 -0.05 -0.12 17 8 -0.01 0.01 -0.01 -0.05 -0.05 0.06 -0.04 -0.08 0.06 18 1 0.01 0.19 -0.08 -0.04 -0.03 0.09 -0.01 0.14 0.03 19 8 -0.16 0.12 0.03 -0.04 -0.05 -0.01 0.13 -0.05 0.12 20 8 0.00 0.01 0.01 -0.09 -0.11 -0.13 -0.05 -0.09 -0.09 13 14 15 A A A Frequencies -- 437.1308 530.1716 581.5549 Red. masses -- 2.6156 3.5896 2.2278 Frc consts -- 0.2945 0.5945 0.4439 IR Inten -- 14.0123 1.4845 1.7112 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 -0.09 -0.09 -0.04 -0.09 0.07 -0.19 -0.02 -0.13 2 6 0.05 0.02 -0.08 0.15 -0.15 0.12 0.04 -0.02 0.04 3 1 0.14 -0.01 -0.11 0.17 -0.23 0.19 0.16 -0.25 0.18 4 1 -0.04 0.19 -0.31 0.16 -0.30 0.23 -0.04 -0.14 0.01 5 6 -0.06 0.03 0.07 0.16 -0.08 -0.03 0.09 0.15 0.05 6 1 -0.06 0.04 0.07 0.30 -0.16 -0.03 0.00 0.07 0.18 7 6 -0.17 0.00 -0.02 0.02 -0.01 -0.15 0.01 0.08 0.02 8 1 -0.31 -0.14 0.23 0.08 0.01 -0.21 -0.23 -0.18 0.46 9 1 -0.31 -0.12 -0.27 0.01 0.06 -0.07 -0.17 -0.19 -0.43 10 6 -0.11 0.07 -0.08 -0.14 0.06 -0.02 0.07 0.11 -0.03 11 1 -0.13 0.08 -0.07 -0.25 0.14 -0.01 -0.01 0.04 -0.14 12 6 0.00 0.07 0.10 -0.14 0.13 0.09 0.03 -0.01 -0.02 13 1 0.20 -0.04 0.09 0.00 0.10 0.03 -0.12 -0.02 0.10 14 1 0.07 0.05 0.13 -0.19 0.23 0.15 0.12 -0.17 -0.12 15 1 -0.08 0.23 0.30 -0.11 0.23 0.12 -0.03 -0.08 0.01 16 8 0.10 -0.09 0.06 -0.13 0.09 -0.02 -0.02 0.01 -0.10 17 8 0.02 0.01 -0.02 0.00 0.00 0.00 -0.05 -0.10 0.02 18 1 0.02 0.11 -0.06 -0.02 -0.13 0.02 -0.04 -0.05 0.05 19 8 0.10 -0.09 -0.06 0.07 -0.05 -0.03 -0.02 -0.01 0.06 20 8 0.02 0.01 0.03 0.01 0.01 0.01 -0.04 -0.07 -0.03 16 17 18 A A A Frequencies -- 639.4063 799.3649 834.6210 Red. masses -- 3.3082 4.8360 3.7211 Frc consts -- 0.7969 1.8206 1.5272 IR Inten -- 0.2839 6.2590 6.1075 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 -0.04 0.15 0.01 0.06 0.10 -0.23 0.09 -0.23 2 6 0.00 -0.02 -0.01 -0.01 -0.01 -0.02 -0.10 0.12 -0.07 3 1 -0.13 0.21 -0.15 -0.23 0.19 -0.08 0.08 -0.09 0.02 4 1 0.08 0.13 0.00 0.16 0.00 0.20 -0.25 0.06 -0.23 5 6 -0.07 -0.17 -0.04 -0.01 -0.06 -0.04 0.08 0.12 0.04 6 1 0.01 -0.09 -0.16 -0.20 0.06 -0.04 0.15 0.06 0.05 7 6 0.01 0.02 -0.12 0.13 -0.01 0.21 0.20 -0.01 -0.18 8 1 0.23 -0.18 -0.04 0.25 -0.16 0.32 0.13 -0.15 0.02 9 1 -0.28 0.11 -0.20 0.04 -0.06 0.08 0.27 -0.18 -0.34 10 6 0.11 0.22 -0.03 0.13 0.17 0.03 0.04 -0.01 0.04 11 1 -0.02 0.09 -0.22 0.22 0.09 0.02 -0.17 0.12 0.05 12 6 0.01 0.02 -0.01 -0.07 0.11 0.08 -0.03 0.01 0.05 13 1 -0.32 0.06 0.19 -0.29 0.13 0.24 -0.09 0.11 -0.04 14 1 0.16 -0.27 -0.20 0.06 -0.08 -0.01 -0.25 0.18 0.08 15 1 -0.08 -0.16 -0.02 -0.19 0.01 0.16 0.14 -0.02 -0.19 16 8 -0.04 -0.01 0.12 0.01 0.01 -0.03 -0.07 -0.10 0.25 17 8 0.05 0.09 -0.02 0.01 0.02 0.01 -0.03 -0.05 -0.06 18 1 0.03 -0.01 -0.05 0.01 0.02 0.02 -0.05 -0.12 -0.08 19 8 0.02 -0.01 0.16 -0.13 -0.18 -0.31 -0.02 -0.03 -0.06 20 8 -0.07 -0.11 -0.06 -0.01 -0.02 0.06 0.00 0.00 0.01 19 20 21 A A A Frequencies -- 895.6480 917.9987 959.9023 Red. masses -- 1.4646 2.0733 2.6058 Frc consts -- 0.6922 1.0294 1.4146 IR Inten -- 4.6341 5.1876 15.4906 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 -0.07 0.24 -0.23 0.18 -0.02 0.05 0.04 0.13 2 6 0.01 -0.07 0.02 0.02 0.00 -0.09 0.07 -0.06 -0.01 3 1 -0.16 0.20 -0.13 -0.29 0.14 -0.04 -0.15 0.11 -0.04 4 1 0.14 0.08 0.10 0.27 -0.15 0.33 0.27 -0.08 0.26 5 6 -0.04 -0.03 -0.01 0.09 0.01 -0.07 0.01 0.05 -0.07 6 1 -0.29 0.10 0.00 -0.01 0.16 -0.16 0.01 0.26 -0.28 7 6 0.11 0.10 0.00 0.04 -0.01 0.12 -0.14 0.06 -0.02 8 1 -0.04 -0.15 0.36 0.01 -0.01 0.14 -0.20 0.15 -0.08 9 1 0.00 -0.15 -0.37 0.04 -0.05 0.07 -0.22 0.17 0.06 10 6 -0.05 -0.03 0.01 -0.07 -0.02 -0.11 0.03 0.04 0.10 11 1 -0.27 0.10 0.00 0.01 -0.14 -0.17 -0.03 0.16 0.18 12 6 0.00 -0.07 -0.02 -0.06 0.03 -0.06 0.09 -0.05 0.03 13 1 0.26 -0.08 -0.22 0.18 -0.16 0.02 -0.09 0.11 -0.07 14 1 -0.14 0.19 0.13 0.25 -0.13 -0.01 -0.18 0.09 -0.01 15 1 0.13 0.09 -0.08 -0.31 0.17 0.36 0.32 -0.17 -0.34 16 8 -0.02 0.00 -0.01 0.00 0.00 0.12 0.05 0.09 0.12 17 8 0.01 0.03 0.01 -0.03 -0.06 -0.05 -0.06 -0.13 -0.09 18 1 0.01 -0.02 0.00 -0.02 -0.02 -0.03 -0.03 0.03 -0.03 19 8 -0.01 0.02 0.00 0.02 0.04 0.06 -0.01 -0.03 -0.04 20 8 0.01 0.01 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 22 23 24 A A A Frequencies -- 984.6444 1019.5060 1067.9778 Red. masses -- 2.1043 1.7030 2.6547 Frc consts -- 1.2020 1.0429 1.7840 IR Inten -- 0.8588 5.8769 12.9829 Atom AN X Y Z X Y Z X Y Z 1 1 0.47 -0.24 0.25 -0.07 -0.03 -0.14 0.19 -0.09 0.11 2 6 -0.05 -0.06 0.11 -0.02 0.06 0.02 0.06 -0.05 0.08 3 1 0.16 0.05 -0.12 0.19 -0.15 0.09 0.17 -0.07 0.05 4 1 -0.18 0.27 -0.28 -0.21 0.02 -0.19 0.06 0.00 0.03 5 6 -0.07 0.05 0.03 0.00 -0.07 0.01 -0.05 0.18 -0.14 6 1 -0.05 0.16 -0.08 0.25 -0.17 -0.03 -0.05 0.22 -0.20 7 6 0.07 -0.04 -0.03 0.01 -0.02 0.06 -0.05 -0.02 -0.04 8 1 0.08 -0.04 -0.04 0.37 -0.19 0.03 0.14 -0.02 -0.16 9 1 0.28 -0.15 -0.02 -0.13 0.08 0.09 0.42 -0.18 0.08 10 6 0.01 -0.05 -0.04 -0.03 0.12 0.04 -0.05 0.09 0.13 11 1 0.14 -0.18 -0.08 -0.15 0.25 0.09 0.19 0.08 0.25 12 6 -0.04 0.06 0.00 -0.01 -0.09 -0.09 0.03 -0.01 -0.12 13 1 -0.10 0.00 0.15 0.43 -0.20 -0.28 0.22 -0.17 -0.03 14 1 0.14 -0.12 -0.06 0.06 0.11 0.14 0.35 -0.18 -0.08 15 1 -0.20 0.02 0.17 0.00 0.19 0.08 -0.15 0.07 0.17 16 8 0.06 0.14 0.02 0.04 0.07 0.01 -0.06 -0.13 0.03 17 8 -0.05 -0.11 -0.07 -0.02 -0.05 -0.03 0.02 0.05 0.04 18 1 -0.02 0.05 0.00 0.00 0.05 0.01 -0.02 -0.11 -0.05 19 8 0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.02 -0.03 20 8 0.00 0.01 0.00 -0.01 -0.02 0.01 -0.01 -0.02 0.01 25 26 27 A A A Frequencies -- 1141.3123 1150.1071 1169.0306 Red. masses -- 1.9366 2.3470 2.2285 Frc consts -- 1.4863 1.8291 1.7944 IR Inten -- 21.7685 1.4918 20.3117 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.03 0.16 0.19 -0.06 0.18 0.07 -0.11 -0.08 2 6 -0.06 -0.05 -0.03 -0.14 -0.05 -0.05 -0.03 0.03 0.04 3 1 -0.16 0.20 -0.20 -0.24 0.32 -0.34 0.18 -0.06 -0.01 4 1 0.04 0.15 -0.03 -0.06 0.28 -0.15 -0.19 0.07 -0.20 5 6 0.10 0.05 0.05 0.21 -0.02 0.07 0.06 -0.10 -0.13 6 1 0.06 0.11 0.02 0.33 -0.08 0.07 0.36 -0.23 -0.18 7 6 -0.04 -0.03 -0.05 -0.01 -0.01 0.02 -0.05 0.18 0.00 8 1 -0.23 0.18 -0.17 -0.19 0.09 0.04 -0.21 0.03 0.27 9 1 -0.10 0.10 0.07 0.12 -0.03 0.10 -0.25 0.08 -0.26 10 6 0.18 0.03 -0.03 -0.15 0.06 0.07 0.06 -0.12 0.11 11 1 0.36 0.12 0.15 -0.21 0.12 0.09 0.27 -0.32 0.06 12 6 -0.13 -0.05 0.01 0.10 0.02 -0.05 -0.03 0.03 -0.03 13 1 0.28 -0.12 -0.20 -0.08 0.01 0.09 0.04 -0.09 0.09 14 1 -0.12 0.25 0.30 0.20 -0.21 -0.22 0.13 -0.05 0.02 15 1 -0.07 0.30 0.18 0.03 -0.16 -0.08 -0.17 0.06 0.17 16 8 -0.02 -0.02 -0.03 -0.03 0.00 -0.04 -0.02 -0.01 0.04 17 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.00 18 1 0.00 -0.01 0.02 0.00 -0.01 0.03 -0.01 -0.06 -0.04 19 8 0.00 0.02 0.01 0.01 -0.01 -0.01 -0.03 -0.02 -0.02 20 8 -0.03 -0.04 0.01 0.00 0.00 0.00 0.02 0.04 -0.01 28 29 30 A A A Frequencies -- 1179.0256 1236.3031 1286.0141 Red. masses -- 1.9469 4.2521 1.5533 Frc consts -- 1.5946 3.8291 1.5136 IR Inten -- 13.8130 8.0773 5.0577 Atom AN X Y Z X Y Z X Y Z 1 1 -0.22 0.14 -0.07 0.02 -0.07 -0.09 -0.02 0.07 0.10 2 6 0.04 0.01 -0.07 -0.01 0.04 0.04 0.01 -0.03 -0.03 3 1 -0.20 0.02 0.06 0.15 -0.08 0.05 -0.10 0.05 -0.03 4 1 0.12 -0.16 0.16 -0.13 -0.01 -0.10 0.11 0.04 0.06 5 6 -0.05 -0.09 0.12 0.01 -0.07 -0.09 -0.02 0.08 0.08 6 1 -0.30 -0.16 0.35 0.01 -0.11 -0.07 0.20 0.13 -0.09 7 6 0.01 0.03 -0.13 0.02 0.05 0.07 0.00 0.01 -0.04 8 1 -0.23 0.08 -0.04 -0.26 0.13 0.15 0.55 -0.30 -0.03 9 1 0.21 -0.12 -0.17 0.21 -0.17 -0.06 -0.53 0.28 -0.08 10 6 -0.01 0.00 0.13 -0.05 -0.03 -0.13 0.00 -0.10 0.05 11 1 0.25 0.01 0.30 0.27 0.42 0.44 -0.11 -0.04 0.05 12 6 -0.01 0.03 -0.08 0.03 0.01 0.03 0.00 0.04 -0.03 13 1 0.11 -0.13 0.05 -0.12 0.10 0.02 -0.01 -0.06 0.12 14 1 0.27 -0.13 -0.05 -0.08 -0.03 -0.08 0.09 -0.06 -0.05 15 1 -0.17 0.06 0.16 0.05 -0.09 -0.07 -0.12 -0.06 0.06 16 8 0.03 0.07 0.00 0.00 0.00 0.03 0.00 -0.02 -0.03 17 8 0.00 -0.02 -0.02 0.00 0.01 0.00 0.00 -0.01 0.01 18 1 0.02 0.08 0.03 -0.01 -0.04 -0.03 0.01 0.05 0.04 19 8 0.00 0.00 -0.03 0.13 0.22 -0.13 0.03 0.06 -0.06 20 8 -0.01 -0.02 0.02 -0.13 -0.24 0.16 -0.03 -0.05 0.04 31 32 33 A A A Frequencies -- 1311.6860 1364.7438 1381.2274 Red. masses -- 1.2672 1.2907 1.2239 Frc consts -- 1.2845 1.4164 1.3757 IR Inten -- 1.5232 0.6555 7.3349 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.05 0.09 -0.13 0.00 -0.13 0.12 -0.05 0.05 2 6 0.00 -0.03 -0.05 0.01 0.03 0.04 -0.04 -0.01 -0.01 3 1 -0.12 0.03 -0.03 0.02 0.06 -0.01 0.08 -0.03 -0.05 4 1 0.12 -0.02 0.10 -0.14 0.04 -0.16 0.06 0.04 0.08 5 6 -0.04 0.02 0.04 0.08 -0.06 0.03 0.05 0.04 -0.07 6 1 0.45 -0.26 0.05 -0.41 0.47 -0.22 -0.33 -0.31 0.52 7 6 -0.06 0.08 0.00 0.00 0.01 -0.03 -0.01 -0.02 0.00 8 1 0.34 -0.20 0.07 0.15 -0.11 0.01 0.13 -0.05 -0.06 9 1 0.37 -0.22 -0.06 -0.09 0.07 -0.01 -0.18 0.09 0.03 10 6 -0.03 0.03 -0.04 -0.08 0.05 0.01 -0.02 0.02 0.03 11 1 0.42 -0.25 -0.04 0.44 -0.37 -0.07 0.07 -0.26 -0.18 12 6 0.00 -0.03 0.05 0.00 -0.02 0.03 -0.01 -0.01 0.01 13 1 0.01 0.06 -0.10 0.09 0.02 -0.12 0.07 -0.01 -0.05 14 1 -0.12 0.04 0.03 -0.04 -0.05 -0.02 0.01 -0.03 0.00 15 1 0.12 -0.01 -0.10 0.12 -0.04 -0.13 0.06 -0.02 -0.08 16 8 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.04 0.03 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 18 1 0.00 0.02 0.01 0.03 0.10 0.08 -0.13 -0.43 -0.29 19 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.02 -0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 34 35 36 A A A Frequencies -- 1398.5007 1405.7882 1415.4884 Red. masses -- 1.1813 1.3354 1.2820 Frc consts -- 1.3612 1.5549 1.5134 IR Inten -- 58.8574 4.3355 12.4362 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.04 -0.03 0.05 -0.03 0.00 0.49 -0.08 0.19 2 6 0.02 0.00 0.00 -0.02 0.00 0.00 -0.09 0.07 -0.07 3 1 -0.10 0.05 0.02 0.09 -0.03 -0.03 0.24 -0.40 0.20 4 1 -0.06 -0.02 -0.08 0.03 0.04 0.04 0.14 -0.22 0.39 5 6 -0.02 -0.03 0.06 0.05 0.01 -0.03 0.02 -0.03 0.03 6 1 0.13 0.23 -0.28 -0.26 -0.06 0.22 0.03 0.16 -0.16 7 6 0.01 0.01 -0.01 -0.02 0.02 0.01 0.02 0.00 -0.01 8 1 -0.01 -0.02 0.05 0.29 -0.10 -0.05 -0.05 0.02 0.01 9 1 0.03 0.01 0.00 -0.15 0.02 -0.09 -0.05 0.03 -0.02 10 6 -0.01 -0.01 -0.02 -0.04 -0.04 -0.07 -0.01 -0.01 -0.01 11 1 0.09 0.15 0.18 0.32 0.36 0.51 0.09 0.07 0.12 12 6 0.01 0.00 -0.01 0.06 -0.01 -0.02 -0.03 0.03 0.03 13 1 -0.06 0.02 0.03 -0.25 0.07 0.11 0.20 -0.02 -0.10 14 1 -0.03 0.03 -0.01 -0.17 0.16 0.00 0.08 -0.18 -0.11 15 1 -0.04 0.00 0.05 -0.13 0.00 0.20 0.06 -0.09 -0.15 16 8 0.05 0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 17 8 -0.03 0.03 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.22 -0.69 -0.45 0.04 0.11 0.07 0.00 -0.01 -0.01 19 8 -0.01 -0.02 0.02 -0.03 -0.05 0.05 -0.01 -0.01 0.01 20 8 0.01 0.01 -0.01 0.02 0.03 -0.03 0.00 0.01 -0.01 37 38 39 A A A Frequencies -- 1419.5099 1424.1180 1468.2548 Red. masses -- 1.3369 1.7033 1.0876 Frc consts -- 1.5872 2.0354 1.3814 IR Inten -- 19.5788 14.2678 6.6208 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.03 -0.08 -0.06 0.06 0.08 -0.01 -0.04 -0.05 2 6 0.03 -0.03 0.03 0.02 -0.03 0.00 0.00 0.00 0.00 3 1 -0.08 0.17 -0.10 -0.06 0.01 0.02 0.06 0.02 -0.06 4 1 -0.05 0.10 -0.16 0.03 0.06 -0.05 0.04 0.00 0.06 5 6 0.00 0.01 -0.03 -0.09 0.06 -0.02 -0.01 0.01 -0.01 6 1 -0.04 -0.09 0.10 0.32 -0.20 0.00 -0.01 -0.04 0.04 7 6 -0.02 0.01 0.01 0.17 -0.07 0.01 0.00 0.00 -0.08 8 1 0.10 -0.04 -0.01 -0.38 0.23 0.01 -0.18 -0.40 0.51 9 1 -0.01 -0.01 -0.02 -0.48 0.24 -0.06 0.17 0.39 0.54 10 6 0.03 -0.04 -0.05 -0.11 0.05 0.00 0.01 -0.01 -0.01 11 1 0.00 0.28 0.24 0.45 -0.14 0.14 0.02 0.04 0.04 12 6 -0.08 0.08 0.07 0.01 -0.02 0.01 0.01 0.00 0.00 13 1 0.46 -0.06 -0.18 0.02 0.07 -0.13 0.00 0.05 -0.07 14 1 0.19 -0.40 -0.24 -0.05 -0.07 -0.08 -0.08 -0.03 -0.07 15 1 0.11 -0.23 -0.34 0.04 0.01 -0.01 -0.05 0.01 0.08 16 8 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.01 0.02 0.06 0.03 0.01 0.03 0.02 19 8 -0.02 -0.03 0.02 -0.01 -0.02 0.01 0.00 0.00 0.00 20 8 0.01 0.02 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1493.7699 1496.9159 1506.5192 Red. masses -- 1.0502 1.0448 1.0522 Frc consts -- 1.3807 1.3794 1.4071 IR Inten -- 7.3361 8.0065 4.9036 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.07 -0.08 -0.23 0.42 0.47 -0.12 -0.04 -0.13 2 6 0.00 0.00 0.01 0.00 -0.03 -0.03 -0.02 -0.01 0.01 3 1 0.00 0.06 -0.05 0.10 -0.36 0.25 0.26 0.04 -0.19 4 1 -0.01 -0.07 0.04 0.13 0.51 -0.18 0.17 0.14 0.15 5 6 -0.01 0.01 0.00 0.01 -0.03 -0.02 -0.01 0.00 0.01 6 1 0.03 -0.02 0.00 -0.08 0.03 -0.03 0.02 0.01 -0.02 7 6 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 8 1 -0.06 -0.01 0.05 -0.03 -0.03 0.05 0.00 -0.03 0.03 9 1 0.01 0.04 0.06 0.06 0.01 0.05 -0.02 0.03 0.01 10 6 -0.02 0.02 -0.02 0.00 0.00 -0.01 -0.02 -0.02 -0.02 11 1 0.11 -0.02 0.00 0.00 0.01 -0.01 0.03 0.05 0.08 12 6 -0.01 0.03 -0.03 0.00 0.00 0.00 -0.04 -0.02 -0.01 13 1 0.18 -0.43 0.50 0.02 -0.07 0.08 -0.27 0.03 0.13 14 1 0.01 0.34 0.30 0.02 0.05 0.06 0.51 -0.04 0.30 15 1 -0.05 -0.45 -0.27 0.00 -0.06 -0.05 0.36 0.37 -0.24 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 -0.01 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1510.2897 3055.7571 3061.5617 Red. masses -- 1.0566 1.0353 1.0351 Frc consts -- 1.4199 5.6959 5.7164 IR Inten -- 1.0840 14.6080 11.2501 Atom AN X Y Z X Y Z X Y Z 1 1 -0.25 -0.04 -0.22 -0.23 -0.41 0.27 0.00 0.00 0.00 2 6 -0.04 -0.02 0.02 -0.04 0.02 -0.03 0.00 0.00 0.00 3 1 0.50 0.05 -0.35 0.22 0.38 0.39 0.00 0.00 0.00 4 1 0.33 0.30 0.28 0.43 -0.21 -0.35 0.00 0.00 0.00 5 6 -0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.04 0.04 -0.07 0.00 0.01 0.01 0.01 0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 -0.03 0.08 -0.07 -0.02 -0.03 -0.03 -0.03 -0.06 -0.05 9 1 0.02 -0.08 -0.08 0.02 0.04 -0.03 0.03 0.05 -0.04 10 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 0.02 0.01 0.00 0.00 0.00 0.00 0.03 -0.02 -0.03 13 1 0.14 -0.01 -0.08 0.00 0.00 0.00 0.25 0.43 0.29 14 1 -0.26 0.01 -0.16 0.00 0.00 0.00 -0.23 -0.37 0.37 15 1 -0.18 -0.17 0.13 0.00 0.00 0.00 -0.41 0.21 -0.34 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.03 -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 -- 3074.7581 3081.1210 3113.6561 Red. masses -- 1.0651 1.0804 1.0898 Frc consts -- 5.9329 6.0431 6.2247 IR Inten -- 4.2083 7.9171 1.5914 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.03 -0.04 0.03 -0.02 -0.03 0.02 2 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 3 1 0.04 0.06 0.07 -0.03 -0.06 -0.06 -0.02 -0.04 -0.04 4 1 0.02 -0.01 -0.01 0.06 -0.03 -0.05 0.02 -0.01 -0.01 5 6 0.01 0.02 0.02 -0.03 -0.05 -0.05 0.00 -0.01 -0.01 6 1 -0.17 -0.29 -0.29 0.33 0.57 0.56 0.04 0.07 0.06 7 6 0.00 0.00 -0.06 0.01 0.01 -0.03 -0.02 -0.04 -0.01 8 1 0.25 0.45 0.38 0.08 0.15 0.12 0.14 0.27 0.24 9 1 -0.24 -0.44 0.34 -0.17 -0.31 0.24 0.10 0.18 -0.15 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.04 -0.05 11 1 0.02 0.03 -0.03 0.03 0.05 -0.05 -0.33 -0.53 0.57 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 13 1 0.02 0.03 0.02 0.00 0.00 0.00 0.03 0.05 0.04 14 1 -0.03 -0.04 0.04 -0.01 -0.01 0.01 0.07 0.11 -0.11 15 1 -0.05 0.03 -0.04 -0.01 0.01 -0.01 -0.09 0.04 -0.07 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 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 -- 3125.3570 3135.9352 3136.7226 Red. masses -- 1.1004 1.1031 1.1015 Frc consts -- 6.3331 6.3915 6.3854 IR Inten -- 1.5143 20.4419 15.1908 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.14 0.09 0.17 0.33 -0.20 0.29 0.53 -0.35 2 6 0.01 0.02 0.00 -0.05 0.02 0.08 -0.04 -0.08 -0.01 3 1 -0.06 -0.11 -0.11 -0.17 -0.27 -0.27 0.24 0.41 0.44 4 1 -0.01 0.01 0.01 0.59 -0.29 -0.45 -0.02 -0.01 0.01 5 6 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 6 1 0.03 0.05 0.05 -0.03 -0.06 -0.06 0.06 0.10 0.10 7 6 -0.04 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 8 1 0.22 0.41 0.36 0.00 0.00 0.00 0.05 0.10 0.09 9 1 0.22 0.41 -0.34 0.01 0.02 -0.02 0.06 0.11 -0.09 10 6 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.16 0.26 -0.28 0.01 0.01 -0.01 0.01 0.02 -0.02 12 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 13 1 -0.07 -0.12 -0.08 0.00 0.00 0.00 -0.04 -0.07 -0.05 14 1 -0.08 -0.14 0.14 -0.01 -0.01 0.01 -0.03 -0.05 0.05 15 1 0.03 -0.01 0.02 0.01 -0.01 0.01 -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 52 53 54 A A A Frequencies -- 3142.9274 3148.2619 3841.0082 Red. masses -- 1.1023 1.1021 1.0685 Frc consts -- 6.4155 6.4358 9.2876 IR Inten -- 17.0050 16.0714 42.0060 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.03 -0.02 -0.01 -0.02 0.02 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.02 0.03 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 -0.01 0.01 0.01 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 0.01 0.02 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 7 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 8 1 0.04 0.08 0.07 -0.03 -0.05 -0.05 0.00 0.00 0.00 9 1 0.03 0.05 -0.05 -0.03 -0.07 0.06 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 11 1 0.02 0.04 -0.04 -0.12 -0.19 0.21 0.00 0.00 0.00 12 6 -0.07 -0.03 -0.05 0.00 0.07 -0.05 0.00 0.00 0.00 13 1 0.31 0.56 0.37 -0.11 -0.19 -0.15 0.00 0.00 0.00 14 1 0.03 0.06 -0.08 -0.31 -0.48 0.49 0.00 0.00 0.00 15 1 0.45 -0.25 0.37 0.37 -0.18 0.29 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 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.98 -0.16 -0.14 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 -- 719.809751844.563862100.95748 X 0.99842 -0.05621 -0.00236 Y 0.05619 0.99839 -0.00752 Z 0.00278 0.00738 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12033 0.04696 0.04123 Rotational constants (GHZ): 2.50725 0.97841 0.85901 Zero-point vibrational energy 435925.9 (Joules/Mol) 104.18879 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 56.72 95.49 163.84 227.09 247.32 (Kelvin) 318.95 322.60 367.68 409.66 439.11 460.08 542.35 628.93 762.80 836.73 919.96 1150.11 1200.83 1288.64 1320.79 1381.08 1416.68 1466.84 1536.58 1642.09 1654.75 1681.97 1696.35 1778.76 1850.29 1887.22 1963.56 1987.28 2012.13 2022.61 2036.57 2042.36 2048.99 2112.49 2149.20 2153.73 2167.54 2172.97 4396.55 4404.90 4423.89 4433.04 4479.85 4496.69 4511.91 4513.04 4521.97 4529.64 5526.35 Zero-point correction= 0.166035 (Hartree/Particle) Thermal correction to Energy= 0.176960 Thermal correction to Enthalpy= 0.177904 Thermal correction to Gibbs Free Energy= 0.128609 Sum of electronic and zero-point Energies= -497.701093 Sum of electronic and thermal Energies= -497.690168 Sum of electronic and thermal Enthalpies= -497.689224 Sum of electronic and thermal Free Energies= -497.738519 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.044 38.346 103.751 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.413 Vibrational 109.267 32.384 32.347 Vibration 1 0.594 1.981 5.288 Vibration 2 0.598 1.970 4.258 Vibration 3 0.607 1.938 3.202 Vibration 4 0.621 1.894 2.576 Vibration 5 0.626 1.877 2.415 Vibration 6 0.648 1.808 1.945 Vibration 7 0.649 1.804 1.925 Vibration 8 0.666 1.753 1.692 Vibration 9 0.683 1.702 1.505 Vibration 10 0.696 1.664 1.388 Vibration 11 0.706 1.636 1.311 Vibration 12 0.748 1.519 1.051 Vibration 13 0.797 1.389 0.836 Vibration 14 0.885 1.183 0.587 Vibration 15 0.938 1.071 0.482 Q Log10(Q) Ln(Q) Total Bot 0.698560D-59 -59.155796 -136.211255 Total V=0 0.164069D+18 17.215026 39.639062 Vib (Bot) 0.946869D-73 -73.023710 -168.143306 Vib (Bot) 1 0.524842D+01 0.720029 1.657928 Vib (Bot) 2 0.310895D+01 0.492614 1.134285 Vib (Bot) 3 0.179702D+01 0.254553 0.586129 Vib (Bot) 4 0.128170D+01 0.107786 0.248186 Vib (Bot) 5 0.117163D+01 0.068792 0.158399 Vib (Bot) 6 0.891643D+00 -0.049809 -0.114690 Vib (Bot) 7 0.880612D+00 -0.055215 -0.127138 Vib (Bot) 8 0.761692D+00 -0.118220 -0.272212 Vib (Bot) 9 0.673544D+00 -0.171634 -0.395202 Vib (Bot) 10 0.621286D+00 -0.206708 -0.475963 Vib (Bot) 11 0.587945D+00 -0.230663 -0.531122 Vib (Bot) 12 0.480668D+00 -0.318155 -0.732579 Vib (Bot) 13 0.396369D+00 -0.401900 -0.925409 Vib (Bot) 14 0.301607D+00 -0.520559 -1.198631 Vib (Bot) 15 0.261617D+00 -0.582334 -1.340873 Vib (V=0) 0.222388D+04 3.347112 7.707010 Vib (V=0) 1 0.577219D+01 0.761340 1.753051 Vib (V=0) 2 0.364890D+01 0.562162 1.294426 Vib (V=0) 3 0.236528D+01 0.373883 0.860897 Vib (V=0) 4 0.187577D+01 0.273180 0.629021 Vib (V=0) 5 0.177386D+01 0.248920 0.573159 Vib (V=0) 6 0.152227D+01 0.182490 0.420200 Vib (V=0) 7 0.151266D+01 0.179741 0.413869 Vib (V=0) 8 0.141114D+01 0.149570 0.344398 Vib (V=0) 9 0.133885D+01 0.126730 0.291808 Vib (V=0) 10 0.129749D+01 0.113105 0.260435 Vib (V=0) 11 0.127180D+01 0.104420 0.240435 Vib (V=0) 12 0.119357D+01 0.076848 0.176950 Vib (V=0) 13 0.113805D+01 0.056162 0.129317 Vib (V=0) 14 0.108392D+01 0.034999 0.080587 Vib (V=0) 15 0.106431D+01 0.027067 0.062325 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.597875D+06 5.776611 13.301138 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001479 -0.000003223 -0.000007559 2 6 -0.000003441 -0.000007456 0.000002283 3 1 -0.000002154 0.000004145 -0.000000364 4 1 0.000005679 -0.000004023 0.000004309 5 6 0.000003718 0.000021947 0.000020245 6 1 -0.000002709 -0.000003664 -0.000006966 7 6 -0.000002038 -0.000002025 -0.000000688 8 1 -0.000000521 -0.000001732 -0.000005078 9 1 -0.000009538 -0.000003931 -0.000000015 10 6 0.000010145 0.000036923 -0.000032080 11 1 -0.000004257 -0.000004317 -0.000003286 12 6 0.000009898 0.000002737 -0.000005975 13 1 0.000001823 0.000008782 -0.000004269 14 1 0.000003452 0.000001472 0.000002245 15 1 -0.000005379 0.000002227 0.000004930 16 8 0.000005674 -0.000008755 0.000000570 17 8 -0.000021380 0.000013755 -0.000002489 18 1 0.000021967 -0.000006634 0.000005639 19 8 0.000002400 -0.000017109 0.000044131 20 8 -0.000011860 -0.000029118 -0.000015582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044131 RMS 0.000012253 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052970 RMS 0.000008879 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 --- 0.00184 0.00205 0.00275 0.00305 0.00660 Eigenvalues --- 0.00720 0.01383 0.03374 0.03722 0.03771 Eigenvalues --- 0.04051 0.04432 0.04492 0.04530 0.04559 Eigenvalues --- 0.05499 0.05710 0.06607 0.06758 0.07417 Eigenvalues --- 0.10934 0.12331 0.12475 0.13011 0.13292 Eigenvalues --- 0.14225 0.14356 0.17085 0.17857 0.18632 Eigenvalues --- 0.19419 0.20271 0.20645 0.24689 0.28083 Eigenvalues --- 0.28643 0.30146 0.30839 0.32296 0.33103 Eigenvalues --- 0.33814 0.34099 0.34157 0.34279 0.34339 Eigenvalues --- 0.34391 0.34558 0.34694 0.34945 0.35001 Eigenvalues --- 0.36390 0.44399 0.52893 0.53412 Angle between quadratic step and forces= 76.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026998 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05913 -0.00001 0.00000 -0.00002 -0.00002 2.05911 R2 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05959 R3 2.05904 -0.00001 0.00000 -0.00002 -0.00002 2.05903 R4 2.86820 0.00000 0.00000 -0.00003 -0.00003 2.86817 R5 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R6 2.87878 -0.00001 0.00000 -0.00003 -0.00003 2.87874 R7 2.69824 0.00000 0.00000 0.00004 0.00004 2.69828 R8 2.06097 0.00000 0.00000 0.00000 0.00000 2.06097 R9 2.06153 -0.00001 0.00000 -0.00002 -0.00002 2.06151 R10 2.86544 0.00001 0.00000 0.00003 0.00003 2.86547 R11 2.05782 0.00001 0.00000 0.00002 0.00002 2.05784 R12 2.85926 0.00000 0.00000 0.00003 0.00003 2.85929 R13 2.77274 -0.00005 0.00000 -0.00025 -0.00025 2.77249 R14 2.05867 -0.00001 0.00000 -0.00003 -0.00003 2.05864 R15 2.05813 0.00000 0.00000 0.00001 0.00001 2.05813 R16 2.05760 -0.00001 0.00000 -0.00002 -0.00002 2.05758 R17 2.69859 -0.00001 0.00000 -0.00002 -0.00002 2.69857 R18 1.81741 -0.00002 0.00000 -0.00004 -0.00004 1.81737 R19 2.45675 -0.00003 0.00000 -0.00005 -0.00005 2.45670 A1 1.88541 0.00000 0.00000 0.00004 0.00004 1.88544 A2 1.88956 0.00000 0.00000 -0.00003 -0.00003 1.88953 A3 1.91894 0.00000 0.00000 -0.00004 -0.00004 1.91891 A4 1.90309 0.00000 0.00000 -0.00001 -0.00001 1.90308 A5 1.93681 0.00001 0.00000 0.00007 0.00007 1.93688 A6 1.92886 0.00000 0.00000 -0.00004 -0.00004 1.92883 A7 1.91206 0.00000 0.00000 0.00004 0.00004 1.91210 A8 1.96224 0.00001 0.00000 0.00005 0.00005 1.96229 A9 1.95974 0.00000 0.00000 -0.00001 -0.00001 1.95973 A10 1.91085 0.00000 0.00000 0.00009 0.00009 1.91093 A11 1.75746 0.00000 0.00000 -0.00004 -0.00004 1.75742 A12 1.95022 -0.00001 0.00000 -0.00012 -0.00012 1.95010 A13 1.90313 0.00000 0.00000 -0.00009 -0.00009 1.90304 A14 1.90406 0.00000 0.00000 0.00003 0.00003 1.90409 A15 1.99185 0.00001 0.00000 0.00003 0.00003 1.99188 A16 1.87417 0.00000 0.00000 0.00000 0.00000 1.87417 A17 1.88734 0.00000 0.00000 -0.00009 -0.00009 1.88725 A18 1.89979 0.00000 0.00000 0.00012 0.00012 1.89991 A19 1.92392 -0.00001 0.00000 -0.00007 -0.00007 1.92385 A20 1.98226 0.00000 0.00000 -0.00006 -0.00006 1.98220 A21 1.92324 0.00002 0.00000 0.00015 0.00015 1.92339 A22 1.93828 0.00001 0.00000 0.00000 0.00000 1.93829 A23 1.77055 0.00000 0.00000 0.00007 0.00007 1.77062 A24 1.91414 -0.00002 0.00000 -0.00007 -0.00007 1.91406 A25 1.90927 0.00000 0.00000 0.00000 0.00000 1.90927 A26 1.92940 0.00000 0.00000 0.00000 0.00000 1.92939 A27 1.93342 0.00000 0.00000 0.00001 0.00001 1.93343 A28 1.89753 0.00000 0.00000 -0.00001 -0.00001 1.89752 A29 1.89303 0.00000 0.00000 0.00001 0.00001 1.89304 A30 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A31 1.90184 -0.00001 0.00000 -0.00004 -0.00004 1.90181 A32 1.76867 0.00001 0.00000 0.00002 0.00002 1.76869 A33 1.96532 -0.00001 0.00000 -0.00001 -0.00001 1.96532 D1 -1.04440 0.00000 0.00000 0.00038 0.00038 -1.04402 D2 1.08441 0.00001 0.00000 0.00055 0.00055 1.08495 D3 -2.98174 0.00000 0.00000 0.00041 0.00041 -2.98133 D4 -3.12919 0.00000 0.00000 0.00031 0.00031 -3.12888 D5 -1.00038 0.00001 0.00000 0.00048 0.00048 -0.99990 D6 1.21666 0.00000 0.00000 0.00034 0.00034 1.21700 D7 1.04052 0.00000 0.00000 0.00030 0.00030 1.04082 D8 -3.11386 0.00001 0.00000 0.00047 0.00047 -3.11339 D9 -0.89682 0.00000 0.00000 0.00033 0.00033 -0.89648 D10 1.07438 0.00000 0.00000 0.00033 0.00033 1.07471 D11 -0.96756 0.00000 0.00000 0.00036 0.00036 -0.96720 D12 -3.09656 -0.00001 0.00000 0.00017 0.00017 -3.09639 D13 -3.07930 0.00000 0.00000 0.00046 0.00046 -3.07884 D14 1.16194 0.00001 0.00000 0.00050 0.00050 1.16244 D15 -0.96705 0.00000 0.00000 0.00030 0.00030 -0.96675 D16 -1.14773 0.00000 0.00000 0.00040 0.00040 -1.14733 D17 3.09351 0.00000 0.00000 0.00043 0.00043 3.09394 D18 0.96452 0.00000 0.00000 0.00024 0.00024 0.96476 D19 -1.14932 0.00000 0.00000 0.00023 0.00023 -1.14909 D20 3.10134 0.00000 0.00000 0.00022 0.00022 3.10156 D21 1.07414 0.00000 0.00000 0.00019 0.00019 1.07433 D22 -0.86447 0.00000 0.00000 -0.00038 -0.00038 -0.86485 D23 -3.05227 0.00000 0.00000 -0.00028 -0.00028 -3.05256 D24 1.07555 0.00001 0.00000 -0.00026 -0.00026 1.07529 D25 1.25652 0.00000 0.00000 -0.00054 -0.00054 1.25598 D26 -0.93128 -0.00001 0.00000 -0.00045 -0.00045 -0.93173 D27 -3.08665 0.00001 0.00000 -0.00042 -0.00042 -3.08707 D28 -2.99581 0.00000 0.00000 -0.00052 -0.00052 -2.99633 D29 1.09957 -0.00001 0.00000 -0.00043 -0.00043 1.09915 D30 -1.05579 0.00001 0.00000 -0.00040 -0.00040 -1.05619 D31 1.09389 -0.00001 0.00000 -0.00034 -0.00034 1.09355 D32 -0.99510 0.00000 0.00000 -0.00033 -0.00033 -0.99543 D33 -3.10337 -0.00001 0.00000 -0.00033 -0.00033 -3.10370 D34 -1.08622 0.00000 0.00000 -0.00021 -0.00021 -1.08643 D35 3.10797 0.00000 0.00000 -0.00019 -0.00019 3.10778 D36 0.99970 0.00000 0.00000 -0.00020 -0.00020 0.99950 D37 -3.02897 0.00000 0.00000 -0.00025 -0.00025 -3.02922 D38 1.16523 0.00001 0.00000 -0.00023 -0.00023 1.16500 D39 -0.94304 0.00000 0.00000 -0.00024 -0.00024 -0.94328 D40 1.06164 0.00000 0.00000 0.00015 0.00015 1.06179 D41 3.09966 0.00000 0.00000 0.00017 0.00017 3.09983 D42 -1.13286 0.00000 0.00000 0.00018 0.00018 -1.13269 D43 1.90893 0.00000 0.00000 0.00007 0.00007 1.90900 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000868 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-2.310921D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5178 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5234 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4278 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0906 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0909 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5163 -DE/DX = 0.0 ! ! R11 R(10,11) 1.089 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5131 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4673 -DE/DX = -0.0001 ! ! R14 R(12,13) 1.0894 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0888 -DE/DX = 0.0 ! ! R17 R(16,17) 1.428 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9617 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3001 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.0259 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2636 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.9473 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.039 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9711 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5157 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.5532 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.4282 -DE/DX = 0.0 ! ! A9 A(2,5,16) 112.2847 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.4835 -DE/DX = 0.0 ! ! A11 A(6,5,16) 100.695 -DE/DX = 0.0 ! ! A12 A(7,5,16) 111.7394 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.0414 -DE/DX = 0.0 ! ! A14 A(5,7,9) 109.0946 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.1247 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.382 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.1364 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.8502 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.2324 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.5749 -DE/DX = 0.0 ! ! A21 A(7,10,19) 110.1936 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.0555 -DE/DX = 0.0 ! ! A23 A(11,10,19) 101.445 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.6719 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.3934 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.5463 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.7768 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.7204 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.4627 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.8886 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.9674 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.3371 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.6048 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -59.84 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 62.132 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -170.8411 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -179.2893 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -57.3173 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 69.7095 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 59.6173 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -178.4108 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -51.3839 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 61.5576 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -55.4373 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -177.4197 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -176.4309 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 66.5742 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -55.4081 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -65.76 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 177.2451 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 55.2628 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -65.8514 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 177.6939 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 61.5435 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -49.5304 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -174.8824 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 61.6242 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 71.9935 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -53.3585 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -176.8518 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -171.647 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 63.001 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -60.4923 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 62.6753 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -57.015 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -177.81 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -62.236 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 178.0737 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 57.2787 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -173.547 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 66.7628 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -54.0323 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 60.8272 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 177.5977 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -64.9082 -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 17:02:08 2017.