Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8105582/Gau-36721.inp" -scrdir="/scratch/8105582/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 36726. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 14-Nov-2017 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=23-hp-rs-avtz-14-b131.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 6 -0.10006 -0.72287 1.97347 1 -0.46817 -1.64957 2.42413 1 0.93082 -0.5611 2.30537 1 -0.71761 0.10485 2.33624 6 -0.13959 -0.82939 0.4524 1 0.37721 -1.74008 0.12336 6 0.50935 0.35121 -0.30628 1 0.34442 0.21037 -1.37753 6 0.15566 1.77394 0.12472 1 0.86655 2.44342 -0.3762 1 0.32827 1.89266 1.20128 6 -1.27647 2.19605 -0.23594 1 -2.0264 1.59885 0.28954 1 -1.42975 3.24936 0.02478 1 -1.46202 2.08534 -1.31088 8 -1.53119 -0.95031 0.12624 8 -1.64022 -1.28863 -1.28816 1 -2.00038 -2.19209 -1.22383 8 1.96735 0.23754 -0.10018 8 2.49953 -0.75555 -0.7962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0942 estimate D2E/DX2 ! ! R2 R(1,3) 1.095 estimate D2E/DX2 ! ! R3 R(1,4) 1.0946 estimate D2E/DX2 ! ! R4 R(1,5) 1.5253 estimate D2E/DX2 ! ! R5 R(5,6) 1.0976 estimate D2E/DX2 ! ! R6 R(5,7) 1.5461 estimate D2E/DX2 ! ! R7 R(5,16) 1.4344 estimate D2E/DX2 ! ! R8 R(7,8) 1.093 estimate D2E/DX2 ! ! R9 R(7,9) 1.5281 estimate D2E/DX2 ! ! R10 R(7,19) 1.4769 estimate D2E/DX2 ! ! R11 R(9,10) 1.0975 estimate D2E/DX2 ! ! R12 R(9,11) 1.0968 estimate D2E/DX2 ! ! R13 R(9,12) 1.536 estimate D2E/DX2 ! ! R14 R(12,13) 1.0932 estimate D2E/DX2 ! ! R15 R(12,14) 1.0959 estimate D2E/DX2 ! ! R16 R(12,15) 1.0964 estimate D2E/DX2 ! ! R17 R(16,17) 1.4584 estimate D2E/DX2 ! ! R18 R(17,18) 0.9747 estimate D2E/DX2 ! ! R19 R(19,20) 1.3243 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.4806 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.3077 estimate D2E/DX2 ! ! A3 A(2,1,5) 110.0499 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.6012 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.693 estimate D2E/DX2 ! ! A6 A(4,1,5) 111.6353 estimate D2E/DX2 ! ! A7 A(1,5,6) 110.1631 estimate D2E/DX2 ! ! A8 A(1,5,7) 115.1585 estimate D2E/DX2 ! ! A9 A(1,5,16) 104.9382 estimate D2E/DX2 ! ! A10 A(6,5,7) 106.788 estimate D2E/DX2 ! ! A11 A(6,5,16) 108.5836 estimate D2E/DX2 ! ! A12 A(7,5,16) 111.0993 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.6149 estimate D2E/DX2 ! ! A14 A(5,7,9) 118.3848 estimate D2E/DX2 ! ! A15 A(5,7,19) 106.6849 estimate D2E/DX2 ! ! A16 A(8,7,9) 111.192 estimate D2E/DX2 ! ! A17 A(8,7,19) 106.0113 estimate D2E/DX2 ! ! A18 A(9,7,19) 105.1175 estimate D2E/DX2 ! ! A19 A(7,9,10) 106.8156 estimate D2E/DX2 ! ! A20 A(7,9,11) 109.9507 estimate D2E/DX2 ! ! A21 A(7,9,12) 113.9195 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.263 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.2165 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.3329 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.1238 estimate D2E/DX2 ! ! A26 A(9,12,14) 109.7972 estimate D2E/DX2 ! ! A27 A(9,12,15) 111.1147 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.3457 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.4575 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.8557 estimate D2E/DX2 ! ! A31 A(5,16,17) 108.2163 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.2901 estimate D2E/DX2 ! ! A33 A(7,19,20) 112.4007 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -52.3224 estimate D2E/DX2 ! ! D2 D(2,1,5,7) -173.1463 estimate D2E/DX2 ! ! D3 D(2,1,5,16) 64.3786 estimate D2E/DX2 ! ! D4 D(3,1,5,6) 66.9537 estimate D2E/DX2 ! ! D5 D(3,1,5,7) -53.8702 estimate D2E/DX2 ! ! D6 D(3,1,5,16) -176.3453 estimate D2E/DX2 ! ! D7 D(4,1,5,6) -172.6196 estimate D2E/DX2 ! ! D8 D(4,1,5,7) 66.5565 estimate D2E/DX2 ! ! D9 D(4,1,5,16) -55.9186 estimate D2E/DX2 ! ! D10 D(1,5,7,8) -175.0622 estimate D2E/DX2 ! ! D11 D(1,5,7,9) -47.0679 estimate D2E/DX2 ! ! D12 D(1,5,7,19) 71.0591 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 62.2902 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -169.7155 estimate D2E/DX2 ! ! D15 D(6,5,7,19) -51.5885 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -55.9523 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 72.042 estimate D2E/DX2 ! ! D18 D(16,5,7,19) -169.831 estimate D2E/DX2 ! ! D19 D(1,5,16,17) -170.3165 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -52.5366 estimate D2E/DX2 ! ! D21 D(7,5,16,17) 64.6151 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 168.1126 estimate D2E/DX2 ! ! D23 D(5,7,9,11) 53.2189 estimate D2E/DX2 ! ! D24 D(5,7,9,12) -71.2107 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -65.1143 estimate D2E/DX2 ! ! D26 D(8,7,9,11) 179.9919 estimate D2E/DX2 ! ! D27 D(8,7,9,12) 55.5623 estimate D2E/DX2 ! ! D28 D(19,7,9,10) 49.1645 estimate D2E/DX2 ! ! D29 D(19,7,9,11) -65.7293 estimate D2E/DX2 ! ! D30 D(19,7,9,12) 169.8411 estimate D2E/DX2 ! ! D31 D(5,7,19,20) 73.2349 estimate D2E/DX2 ! ! D32 D(8,7,19,20) -42.4038 estimate D2E/DX2 ! ! D33 D(9,7,19,20) -160.2491 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 64.3206 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -175.1853 estimate D2E/DX2 ! ! D36 D(7,9,12,15) -55.9537 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -176.3553 estimate D2E/DX2 ! ! D38 D(10,9,12,14) -55.8612 estimate D2E/DX2 ! ! D39 D(10,9,12,15) 63.3703 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -59.9037 estimate D2E/DX2 ! ! D41 D(11,9,12,14) 60.5904 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 179.8219 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 113.0383 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 6 0 -0.100059 -0.722865 1.973469 2 1 0 -0.468171 -1.649566 2.424133 3 1 0 0.930815 -0.561098 2.305372 4 1 0 -0.717606 0.104848 2.336237 5 6 0 -0.139589 -0.829393 0.452395 6 1 0 0.377214 -1.740084 0.123356 7 6 0 0.509350 0.351208 -0.306282 8 1 0 0.344424 0.210366 -1.377529 9 6 0 0.155658 1.773940 0.124717 10 1 0 0.866550 2.443420 -0.376201 11 1 0 0.328267 1.892655 1.201282 12 6 0 -1.276474 2.196048 -0.235937 13 1 0 -2.026403 1.598852 0.289542 14 1 0 -1.429753 3.249359 0.024779 15 1 0 -1.462021 2.085342 -1.310881 16 8 0 -1.531193 -0.950313 0.126238 17 8 0 -1.640221 -1.288633 -1.288161 18 1 0 -2.000380 -2.192092 -1.223826 19 8 0 1.967349 0.237544 -0.100182 20 8 0 2.499534 -0.755551 -0.796199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094248 0.000000 3 H 1.095002 1.776521 0.000000 4 H 1.094566 1.774236 1.778125 0.000000 5 C 1.525312 2.160648 2.156680 2.180773 0.000000 6 H 2.164588 2.452844 2.541196 3.082085 1.097593 7 C 2.592735 3.523324 2.798334 2.923871 1.546134 8 H 3.506804 4.309558 3.808250 3.864078 2.159627 9 C 3.117260 4.170956 3.287632 2.905044 2.640433 10 H 4.059636 5.135746 4.027666 3.916094 3.522810 11 H 2.760558 3.831058 2.757351 2.361827 2.861689 12 C 3.845189 4.745321 4.351118 3.361775 3.304482 13 H 3.454965 4.187694 4.180202 2.852009 3.079442 14 H 4.619961 5.539044 5.029211 3.967107 4.299255 15 H 4.530775 5.374719 5.080019 4.216394 3.654264 16 O 2.347795 2.626650 3.310830 2.580578 1.434420 17 O 3.651085 3.909616 4.478059 3.991149 2.343573 18 H 3.999068 3.993695 4.869013 4.426679 2.851177 19 O 3.081654 3.983103 2.738416 3.628048 2.425466 20 O 3.798686 4.469572 3.481154 4.571918 2.920515 6 7 8 9 10 6 H 0.000000 7 C 2.139054 0.000000 8 H 2.461298 1.092981 0.000000 9 C 3.521002 1.528079 2.176497 0.000000 10 H 4.241546 2.123636 2.502360 1.097492 0.000000 11 H 3.789606 2.163700 3.079062 1.096759 1.755433 12 C 4.284497 2.568570 2.805971 1.535985 2.161809 13 H 4.117461 2.888194 3.213696 2.195271 3.086371 14 H 5.307484 3.502713 3.788093 2.168035 2.466441 15 H 4.480369 2.811182 2.604462 2.185131 2.534579 16 O 2.065373 2.458627 2.669537 3.204220 4.185575 17 O 2.503244 2.876425 2.488735 3.821094 4.587351 18 H 2.769867 3.689039 3.360585 4.711314 5.515952 19 O 2.547452 1.476874 2.065488 2.386067 2.480692 20 O 2.513788 2.329327 2.432168 3.569337 3.616138 11 12 13 14 15 11 H 0.000000 12 C 2.175509 0.000000 13 H 2.542058 1.093236 0.000000 14 H 2.513054 1.095870 1.774898 0.000000 15 H 3.090829 1.096443 1.765376 1.771994 0.000000 16 O 3.563114 3.177364 2.601950 4.202122 3.359360 17 O 4.493647 3.658208 3.312982 4.728793 3.378754 18 H 5.290454 4.555846 4.081938 5.611953 4.312059 19 O 2.668294 3.791643 4.237346 4.541690 4.079305 20 O 3.964508 4.825357 5.215952 5.670327 4.901988 16 17 18 19 20 16 O 0.000000 17 O 1.458380 0.000000 18 H 1.893363 0.974726 0.000000 19 O 3.701630 4.093296 4.786291 0.000000 20 O 4.139515 4.202829 4.742968 1.324348 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 6 0 -0.100059 -0.722865 1.973469 2 1 0 -0.468171 -1.649566 2.424133 3 1 0 0.930815 -0.561098 2.305372 4 1 0 -0.717606 0.104848 2.336237 5 6 0 -0.139589 -0.829393 0.452395 6 1 0 0.377214 -1.740084 0.123356 7 6 0 0.509350 0.351208 -0.306282 8 1 0 0.344424 0.210366 -1.377529 9 6 0 0.155658 1.773940 0.124717 10 1 0 0.866550 2.443420 -0.376201 11 1 0 0.328267 1.892655 1.201282 12 6 0 -1.276474 2.196048 -0.235937 13 1 0 -2.026403 1.598852 0.289542 14 1 0 -1.429753 3.249359 0.024779 15 1 0 -1.462021 2.085342 -1.310881 16 8 0 -1.531193 -0.950313 0.126238 17 8 0 -1.640221 -1.288633 -1.288161 18 1 0 -2.000380 -2.192092 -1.223826 19 8 0 1.967349 0.237544 -0.100182 20 8 0 2.499534 -0.755551 -0.796199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6188429 1.2877313 1.0496188 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 504.0922693112 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 = 504.0796705800 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.95D-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) = -497.860048922 A.U. after 19 cycles NFock= 19 Conv=0.70D-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 -- -19.37224 -19.32769 -19.32512 -19.32275 -10.36063 Alpha occ. eigenvalues -- -10.35743 -10.30052 -10.29478 -10.28236 -1.29156 Alpha occ. eigenvalues -- -1.23293 -1.03538 -0.98868 -0.88261 -0.85606 Alpha occ. eigenvalues -- -0.78665 -0.73121 -0.67697 -0.63292 -0.62097 Alpha occ. eigenvalues -- -0.60977 -0.58240 -0.55947 -0.55321 -0.53158 Alpha occ. eigenvalues -- -0.51496 -0.49639 -0.48678 -0.46775 -0.46452 Alpha occ. eigenvalues -- -0.45790 -0.43921 -0.42218 -0.40939 -0.38128 Alpha occ. eigenvalues -- -0.37055 -0.35350 Alpha virt. eigenvalues -- 0.02827 0.03321 0.03667 0.04458 0.05229 Alpha virt. eigenvalues -- 0.05432 0.06024 0.06143 0.06796 0.07536 Alpha virt. eigenvalues -- 0.08255 0.08472 0.10147 0.10792 0.11543 Alpha virt. eigenvalues -- 0.11642 0.11864 0.12332 0.12523 0.12878 Alpha virt. eigenvalues -- 0.13273 0.13818 0.14348 0.15168 0.15300 Alpha virt. eigenvalues -- 0.15756 0.15873 0.16718 0.17046 0.17659 Alpha virt. eigenvalues -- 0.17846 0.18791 0.19075 0.19285 0.19542 Alpha virt. eigenvalues -- 0.20238 0.21339 0.22046 0.22961 0.23105 Alpha virt. eigenvalues -- 0.23561 0.24258 0.24957 0.25312 0.25565 Alpha virt. eigenvalues -- 0.26345 0.26986 0.27297 0.27735 0.28348 Alpha virt. eigenvalues -- 0.28493 0.28981 0.29227 0.29860 0.30283 Alpha virt. eigenvalues -- 0.30850 0.31590 0.31791 0.32436 0.32854 Alpha virt. eigenvalues -- 0.33465 0.33756 0.34660 0.35666 0.35839 Alpha virt. eigenvalues -- 0.36219 0.36375 0.36738 0.37678 0.37775 Alpha virt. eigenvalues -- 0.38374 0.38675 0.39023 0.39690 0.40440 Alpha virt. eigenvalues -- 0.40578 0.40866 0.41033 0.41276 0.41954 Alpha virt. eigenvalues -- 0.42201 0.42646 0.43836 0.44964 0.45011 Alpha virt. eigenvalues -- 0.45649 0.45882 0.46597 0.47000 0.47592 Alpha virt. eigenvalues -- 0.48047 0.48473 0.48808 0.49423 0.50417 Alpha virt. eigenvalues -- 0.50784 0.51339 0.52239 0.52960 0.53407 Alpha virt. eigenvalues -- 0.54094 0.54662 0.55186 0.55217 0.55747 Alpha virt. eigenvalues -- 0.56271 0.56451 0.57087 0.57862 0.58446 Alpha virt. eigenvalues -- 0.58979 0.59682 0.59984 0.61205 0.61638 Alpha virt. eigenvalues -- 0.62154 0.63383 0.63844 0.65256 0.65688 Alpha virt. eigenvalues -- 0.66131 0.66953 0.67185 0.68075 0.69041 Alpha virt. eigenvalues -- 0.69683 0.71398 0.71511 0.72479 0.72924 Alpha virt. eigenvalues -- 0.73564 0.74108 0.75388 0.76167 0.76759 Alpha virt. eigenvalues -- 0.77169 0.78339 0.78478 0.78953 0.79420 Alpha virt. eigenvalues -- 0.80296 0.80895 0.81742 0.81964 0.82583 Alpha virt. eigenvalues -- 0.83283 0.84319 0.84528 0.85355 0.86067 Alpha virt. eigenvalues -- 0.86914 0.87204 0.87386 0.87906 0.88160 Alpha virt. eigenvalues -- 0.88991 0.89227 0.90270 0.90997 0.91290 Alpha virt. eigenvalues -- 0.92396 0.92768 0.93247 0.94077 0.94708 Alpha virt. eigenvalues -- 0.96214 0.96791 0.97260 0.97652 0.98731 Alpha virt. eigenvalues -- 0.99649 0.99671 1.00738 1.01431 1.01848 Alpha virt. eigenvalues -- 1.01943 1.02335 1.03065 1.03471 1.04234 Alpha virt. eigenvalues -- 1.05074 1.05840 1.06973 1.07392 1.07820 Alpha virt. eigenvalues -- 1.08851 1.09274 1.09709 1.10719 1.11264 Alpha virt. eigenvalues -- 1.12346 1.12837 1.13389 1.14000 1.14369 Alpha virt. eigenvalues -- 1.15253 1.16687 1.17275 1.17429 1.17970 Alpha virt. eigenvalues -- 1.18455 1.19073 1.19385 1.20133 1.21451 Alpha virt. eigenvalues -- 1.22438 1.23593 1.24238 1.24541 1.25334 Alpha virt. eigenvalues -- 1.26650 1.27595 1.28183 1.28857 1.29045 Alpha virt. eigenvalues -- 1.30033 1.31416 1.32815 1.34352 1.35119 Alpha virt. eigenvalues -- 1.36098 1.36366 1.37077 1.38414 1.38781 Alpha virt. eigenvalues -- 1.39193 1.41233 1.41757 1.42514 1.43236 Alpha virt. eigenvalues -- 1.43631 1.44790 1.45237 1.46284 1.46447 Alpha virt. eigenvalues -- 1.47507 1.47653 1.48543 1.49883 1.50143 Alpha virt. eigenvalues -- 1.51405 1.52418 1.53194 1.53382 1.54103 Alpha virt. eigenvalues -- 1.54187 1.54738 1.56019 1.56466 1.56686 Alpha virt. eigenvalues -- 1.58110 1.59654 1.60120 1.61086 1.62070 Alpha virt. eigenvalues -- 1.62753 1.63483 1.63706 1.64117 1.65213 Alpha virt. eigenvalues -- 1.66381 1.67074 1.67476 1.68530 1.69258 Alpha virt. eigenvalues -- 1.70290 1.71023 1.71445 1.72623 1.73119 Alpha virt. eigenvalues -- 1.73611 1.74682 1.75202 1.76014 1.76800 Alpha virt. eigenvalues -- 1.77744 1.78644 1.79758 1.80729 1.81447 Alpha virt. eigenvalues -- 1.82085 1.82923 1.83651 1.84833 1.85514 Alpha virt. eigenvalues -- 1.87104 1.87237 1.88530 1.88822 1.89536 Alpha virt. eigenvalues -- 1.91399 1.91924 1.92728 1.93479 1.95703 Alpha virt. eigenvalues -- 1.96183 1.96216 1.97744 1.98352 2.00576 Alpha virt. eigenvalues -- 2.01410 2.01913 2.03968 2.04621 2.05718 Alpha virt. eigenvalues -- 2.07323 2.07915 2.08538 2.09334 2.10852 Alpha virt. eigenvalues -- 2.11903 2.12689 2.12809 2.13593 2.14526 Alpha virt. eigenvalues -- 2.15819 2.16184 2.16935 2.17821 2.18780 Alpha virt. eigenvalues -- 2.20140 2.20732 2.21715 2.22073 2.23071 Alpha virt. eigenvalues -- 2.24977 2.25571 2.27177 2.27708 2.29538 Alpha virt. eigenvalues -- 2.30364 2.31066 2.31894 2.33834 2.34616 Alpha virt. eigenvalues -- 2.36105 2.36752 2.38589 2.39655 2.40518 Alpha virt. eigenvalues -- 2.41891 2.43093 2.43469 2.45799 2.47297 Alpha virt. eigenvalues -- 2.48783 2.49335 2.51313 2.54106 2.55403 Alpha virt. eigenvalues -- 2.56967 2.57816 2.60468 2.61992 2.63735 Alpha virt. eigenvalues -- 2.64763 2.66288 2.67979 2.69478 2.71479 Alpha virt. eigenvalues -- 2.74259 2.75107 2.77435 2.78163 2.79996 Alpha virt. eigenvalues -- 2.81227 2.83381 2.86285 2.87259 2.89302 Alpha virt. eigenvalues -- 2.90214 2.93250 2.94845 2.98128 3.00015 Alpha virt. eigenvalues -- 3.01175 3.03898 3.05394 3.07550 3.09760 Alpha virt. eigenvalues -- 3.10872 3.13786 3.14870 3.18400 3.20537 Alpha virt. eigenvalues -- 3.21498 3.22421 3.24276 3.27597 3.28959 Alpha virt. eigenvalues -- 3.31984 3.32702 3.34440 3.34483 3.35229 Alpha virt. eigenvalues -- 3.36947 3.38178 3.40704 3.41418 3.43751 Alpha virt. eigenvalues -- 3.44509 3.45344 3.46652 3.47585 3.48774 Alpha virt. eigenvalues -- 3.50411 3.51354 3.51748 3.53446 3.55452 Alpha virt. eigenvalues -- 3.56118 3.58237 3.60611 3.61026 3.62182 Alpha virt. eigenvalues -- 3.62678 3.64557 3.65694 3.67155 3.67539 Alpha virt. eigenvalues -- 3.68824 3.69713 3.71124 3.72820 3.74789 Alpha virt. eigenvalues -- 3.75528 3.75946 3.76920 3.78660 3.79081 Alpha virt. eigenvalues -- 3.79739 3.80888 3.82762 3.83056 3.85016 Alpha virt. eigenvalues -- 3.85965 3.87902 3.90944 3.92034 3.93297 Alpha virt. eigenvalues -- 3.95303 3.97104 3.97341 3.99177 3.99575 Alpha virt. eigenvalues -- 4.01108 4.01333 4.02269 4.03709 4.05176 Alpha virt. eigenvalues -- 4.06727 4.07106 4.07769 4.09389 4.10789 Alpha virt. eigenvalues -- 4.11907 4.14515 4.16696 4.17626 4.18131 Alpha virt. eigenvalues -- 4.19592 4.21291 4.21467 4.23032 4.26503 Alpha virt. eigenvalues -- 4.28519 4.29404 4.30625 4.32592 4.34072 Alpha virt. eigenvalues -- 4.35069 4.35762 4.37577 4.39391 4.40928 Alpha virt. eigenvalues -- 4.42320 4.43383 4.45109 4.47021 4.47895 Alpha virt. eigenvalues -- 4.49762 4.52624 4.52851 4.54353 4.56498 Alpha virt. eigenvalues -- 4.58403 4.59775 4.60579 4.61022 4.62235 Alpha virt. eigenvalues -- 4.64930 4.65746 4.66679 4.67712 4.70016 Alpha virt. eigenvalues -- 4.72768 4.74419 4.75558 4.77802 4.79149 Alpha virt. eigenvalues -- 4.81691 4.83551 4.84266 4.86207 4.89454 Alpha virt. eigenvalues -- 4.90126 4.91272 4.93792 4.95295 4.96298 Alpha virt. eigenvalues -- 4.97902 4.99178 5.01356 5.01926 5.02795 Alpha virt. eigenvalues -- 5.03163 5.05916 5.06640 5.08628 5.09547 Alpha virt. eigenvalues -- 5.12331 5.12728 5.13407 5.15277 5.17591 Alpha virt. eigenvalues -- 5.19506 5.20506 5.21490 5.23513 5.26613 Alpha virt. eigenvalues -- 5.27874 5.28792 5.29373 5.30659 5.34933 Alpha virt. eigenvalues -- 5.37155 5.41288 5.42408 5.43770 5.44132 Alpha virt. eigenvalues -- 5.47904 5.48952 5.50716 5.56178 5.58012 Alpha virt. eigenvalues -- 5.59617 5.61704 5.64008 5.66403 5.70877 Alpha virt. eigenvalues -- 5.71232 5.76260 5.78254 5.82473 5.88704 Alpha virt. eigenvalues -- 5.89496 5.91340 5.94134 5.94420 5.96544 Alpha virt. eigenvalues -- 5.97052 5.98908 6.05128 6.06627 6.10579 Alpha virt. eigenvalues -- 6.13863 6.20415 6.22301 6.25093 6.27513 Alpha virt. eigenvalues -- 6.29700 6.32291 6.32982 6.42761 6.44105 Alpha virt. eigenvalues -- 6.46214 6.48952 6.51524 6.52393 6.52789 Alpha virt. eigenvalues -- 6.56457 6.59458 6.60453 6.63658 6.65006 Alpha virt. eigenvalues -- 6.65714 6.69152 6.70737 6.72515 6.75962 Alpha virt. eigenvalues -- 6.78016 6.79046 6.80428 6.85842 6.87607 Alpha virt. eigenvalues -- 6.90063 6.94870 6.95632 6.97689 6.99955 Alpha virt. eigenvalues -- 7.02801 7.07192 7.09520 7.12616 7.15461 Alpha virt. eigenvalues -- 7.18826 7.20910 7.23189 7.27474 7.30111 Alpha virt. eigenvalues -- 7.36571 7.44106 7.45714 7.55553 7.67175 Alpha virt. eigenvalues -- 7.78668 7.82350 7.91813 8.14096 8.29881 Alpha virt. eigenvalues -- 8.32170 13.31387 14.82907 15.12661 15.44784 Alpha virt. eigenvalues -- 17.11880 17.47306 17.55725 18.18401 18.71464 Beta occ. eigenvalues -- -19.36353 -19.32761 -19.32275 -19.30813 -10.36036 Beta occ. eigenvalues -- -10.35776 -10.30049 -10.29478 -10.28237 -1.26310 Beta occ. eigenvalues -- -1.23273 -1.03449 -0.96154 -0.87090 -0.85526 Beta occ. eigenvalues -- -0.78031 -0.72978 -0.67465 -0.62717 -0.61097 Beta occ. eigenvalues -- -0.60189 -0.56990 -0.55411 -0.53125 -0.51630 Beta occ. eigenvalues -- -0.49850 -0.49278 -0.48616 -0.46645 -0.45848 Beta occ. eigenvalues -- -0.44966 -0.43757 -0.42070 -0.40136 -0.36890 Beta occ. eigenvalues -- -0.34854 Beta virt. eigenvalues -- -0.03613 0.02838 0.03321 0.03687 0.04475 Beta virt. eigenvalues -- 0.05240 0.05502 0.06050 0.06179 0.06807 Beta virt. eigenvalues -- 0.07560 0.08262 0.08541 0.10175 0.10816 Beta virt. eigenvalues -- 0.11567 0.11712 0.11924 0.12351 0.12576 Beta virt. eigenvalues -- 0.13016 0.13355 0.13930 0.14377 0.15252 Beta virt. eigenvalues -- 0.15332 0.15811 0.16144 0.16754 0.17068 Beta virt. eigenvalues -- 0.17756 0.17855 0.18916 0.19159 0.19331 Beta virt. eigenvalues -- 0.19609 0.20806 0.21440 0.22212 0.23044 Beta virt. eigenvalues -- 0.23197 0.23688 0.24312 0.24998 0.25499 Beta virt. eigenvalues -- 0.25629 0.26552 0.27142 0.27524 0.27775 Beta virt. eigenvalues -- 0.28411 0.28744 0.29045 0.29252 0.30083 Beta virt. eigenvalues -- 0.30366 0.30906 0.31597 0.31846 0.32455 Beta virt. eigenvalues -- 0.32908 0.33506 0.33786 0.34683 0.35679 Beta virt. eigenvalues -- 0.35856 0.36275 0.36446 0.36774 0.37721 Beta virt. eigenvalues -- 0.37791 0.38371 0.38766 0.39049 0.39741 Beta virt. eigenvalues -- 0.40476 0.40598 0.40880 0.41039 0.41332 Beta virt. eigenvalues -- 0.41986 0.42209 0.42685 0.43868 0.44982 Beta virt. eigenvalues -- 0.45075 0.45688 0.45891 0.46608 0.47015 Beta virt. eigenvalues -- 0.47627 0.48069 0.48485 0.48843 0.49449 Beta virt. eigenvalues -- 0.50458 0.50817 0.51347 0.52328 0.52974 Beta virt. eigenvalues -- 0.53447 0.54129 0.54707 0.55196 0.55246 Beta virt. eigenvalues -- 0.55786 0.56311 0.56482 0.57099 0.57893 Beta virt. eigenvalues -- 0.58487 0.58995 0.59694 0.60014 0.61281 Beta virt. eigenvalues -- 0.61654 0.62320 0.63417 0.63884 0.65280 Beta virt. eigenvalues -- 0.65723 0.66168 0.67035 0.67251 0.68124 Beta virt. eigenvalues -- 0.69197 0.69762 0.71464 0.71654 0.72499 Beta virt. eigenvalues -- 0.72973 0.73620 0.74162 0.75425 0.76196 Beta virt. eigenvalues -- 0.76815 0.77447 0.78408 0.78543 0.79039 Beta virt. eigenvalues -- 0.79495 0.80341 0.81127 0.81769 0.82390 Beta virt. eigenvalues -- 0.82733 0.83435 0.84414 0.84640 0.85415 Beta virt. eigenvalues -- 0.86086 0.86944 0.87273 0.87482 0.87967 Beta virt. eigenvalues -- 0.88233 0.89053 0.89279 0.90412 0.91048 Beta virt. eigenvalues -- 0.91363 0.92517 0.92846 0.93368 0.94119 Beta virt. eigenvalues -- 0.94768 0.96300 0.96838 0.97343 0.97709 Beta virt. eigenvalues -- 0.98772 0.99700 0.99746 1.00813 1.01517 Beta virt. eigenvalues -- 1.01934 1.02040 1.02367 1.03163 1.03625 Beta virt. eigenvalues -- 1.04253 1.05197 1.05898 1.07058 1.07426 Beta virt. eigenvalues -- 1.07889 1.08993 1.09316 1.09794 1.10805 Beta virt. eigenvalues -- 1.11279 1.12453 1.12902 1.13484 1.14069 Beta virt. eigenvalues -- 1.14404 1.15296 1.16722 1.17377 1.17480 Beta virt. eigenvalues -- 1.17991 1.18499 1.19086 1.19441 1.20171 Beta virt. eigenvalues -- 1.21573 1.22522 1.23629 1.24337 1.24582 Beta virt. eigenvalues -- 1.25416 1.26699 1.27617 1.28232 1.28881 Beta virt. eigenvalues -- 1.29157 1.30095 1.31502 1.32849 1.34409 Beta virt. eigenvalues -- 1.35168 1.36111 1.36375 1.37146 1.38493 Beta virt. eigenvalues -- 1.38836 1.39318 1.41313 1.41883 1.42636 Beta virt. eigenvalues -- 1.43271 1.43662 1.44844 1.45445 1.46362 Beta virt. eigenvalues -- 1.46521 1.47573 1.47989 1.48594 1.49954 Beta virt. eigenvalues -- 1.50202 1.51574 1.52446 1.53303 1.53463 Beta virt. eigenvalues -- 1.54142 1.54403 1.54792 1.56042 1.56501 Beta virt. eigenvalues -- 1.56722 1.58237 1.59715 1.60201 1.61117 Beta virt. eigenvalues -- 1.62163 1.62786 1.63556 1.63783 1.64233 Beta virt. eigenvalues -- 1.65274 1.66421 1.67220 1.67527 1.68557 Beta virt. eigenvalues -- 1.69310 1.70366 1.71093 1.71520 1.72705 Beta virt. eigenvalues -- 1.73219 1.73695 1.74746 1.75279 1.76069 Beta virt. eigenvalues -- 1.76867 1.77828 1.78679 1.79963 1.80779 Beta virt. eigenvalues -- 1.81507 1.82159 1.82965 1.83703 1.84894 Beta virt. eigenvalues -- 1.85619 1.87157 1.87322 1.88669 1.88895 Beta virt. eigenvalues -- 1.89610 1.91472 1.91972 1.92848 1.93586 Beta virt. eigenvalues -- 1.95753 1.96246 1.96342 1.97841 1.98507 Beta virt. eigenvalues -- 2.00705 2.01618 2.02047 2.04060 2.05091 Beta virt. eigenvalues -- 2.05915 2.07605 2.08242 2.09180 2.10360 Beta virt. eigenvalues -- 2.11090 2.12097 2.12821 2.12969 2.14358 Beta virt. eigenvalues -- 2.14676 2.15919 2.16356 2.17282 2.17988 Beta virt. eigenvalues -- 2.19661 2.20338 2.21185 2.21944 2.22457 Beta virt. eigenvalues -- 2.23340 2.25317 2.25653 2.27399 2.28023 Beta virt. eigenvalues -- 2.29757 2.30606 2.31306 2.32082 2.34264 Beta virt. eigenvalues -- 2.35052 2.36473 2.36860 2.38832 2.39781 Beta virt. eigenvalues -- 2.40728 2.42154 2.43338 2.43725 2.45988 Beta virt. eigenvalues -- 2.47708 2.48931 2.49511 2.51677 2.54261 Beta virt. eigenvalues -- 2.55610 2.57077 2.58088 2.60664 2.62268 Beta virt. eigenvalues -- 2.63991 2.64990 2.66479 2.68233 2.69829 Beta virt. eigenvalues -- 2.71736 2.74393 2.75259 2.77679 2.78364 Beta virt. eigenvalues -- 2.80325 2.81435 2.83578 2.86455 2.87561 Beta virt. eigenvalues -- 2.89450 2.90426 2.93591 2.95010 2.98414 Beta virt. eigenvalues -- 3.00121 3.01493 3.04172 3.05633 3.08071 Beta virt. eigenvalues -- 3.09864 3.11129 3.13987 3.14984 3.18569 Beta virt. eigenvalues -- 3.20632 3.21738 3.22938 3.24422 3.27646 Beta virt. eigenvalues -- 3.29199 3.32142 3.32847 3.34568 3.34648 Beta virt. eigenvalues -- 3.35551 3.37069 3.38641 3.40791 3.42046 Beta virt. eigenvalues -- 3.43915 3.44552 3.45421 3.46724 3.47641 Beta virt. eigenvalues -- 3.48864 3.50467 3.51420 3.51792 3.53499 Beta virt. eigenvalues -- 3.55517 3.56164 3.58322 3.60668 3.61070 Beta virt. eigenvalues -- 3.62226 3.62748 3.64585 3.65732 3.67208 Beta virt. eigenvalues -- 3.67592 3.68874 3.69783 3.71225 3.72890 Beta virt. eigenvalues -- 3.74816 3.75674 3.75996 3.76958 3.78745 Beta virt. eigenvalues -- 3.79118 3.79779 3.80947 3.82800 3.83096 Beta virt. eigenvalues -- 3.85088 3.86019 3.87946 3.90983 3.92069 Beta virt. eigenvalues -- 3.93364 3.95381 3.97133 3.97542 3.99228 Beta virt. eigenvalues -- 3.99653 4.01211 4.01365 4.02398 4.03832 Beta virt. eigenvalues -- 4.05260 4.06808 4.07203 4.07862 4.09519 Beta virt. eigenvalues -- 4.10846 4.11987 4.14542 4.16789 4.17741 Beta virt. eigenvalues -- 4.18178 4.19682 4.21486 4.21685 4.23144 Beta virt. eigenvalues -- 4.26551 4.28567 4.29813 4.30721 4.32711 Beta virt. eigenvalues -- 4.34348 4.35475 4.35853 4.38147 4.40288 Beta virt. eigenvalues -- 4.41267 4.42429 4.43488 4.45265 4.47167 Beta virt. eigenvalues -- 4.48035 4.50113 4.52770 4.52991 4.55152 Beta virt. eigenvalues -- 4.56683 4.58707 4.60072 4.60698 4.61080 Beta virt. eigenvalues -- 4.62484 4.65094 4.65915 4.66996 4.67759 Beta virt. eigenvalues -- 4.70680 4.73094 4.74703 4.75734 4.78113 Beta virt. eigenvalues -- 4.79201 4.82116 4.83678 4.84546 4.86320 Beta virt. eigenvalues -- 4.89632 4.90357 4.91387 4.94000 4.95547 Beta virt. eigenvalues -- 4.96379 4.97969 4.99356 5.01436 5.01982 Beta virt. eigenvalues -- 5.02883 5.03235 5.05988 5.06719 5.08710 Beta virt. eigenvalues -- 5.09574 5.12384 5.12768 5.13500 5.15343 Beta virt. eigenvalues -- 5.17635 5.19554 5.20540 5.21531 5.23568 Beta virt. eigenvalues -- 5.26658 5.27903 5.28845 5.29434 5.30705 Beta virt. eigenvalues -- 5.34983 5.37181 5.41323 5.42450 5.43860 Beta virt. eigenvalues -- 5.44165 5.47941 5.48990 5.50737 5.56220 Beta virt. eigenvalues -- 5.58046 5.59767 5.61780 5.64074 5.66542 Beta virt. eigenvalues -- 5.70972 5.71341 5.76480 5.78942 5.82652 Beta virt. eigenvalues -- 5.89002 5.89708 5.91877 5.94470 5.94641 Beta virt. eigenvalues -- 5.97114 5.97608 5.99859 6.05269 6.07164 Beta virt. eigenvalues -- 6.11003 6.14273 6.22936 6.23690 6.27306 Beta virt. eigenvalues -- 6.29022 6.31990 6.33116 6.33536 6.43082 Beta virt. eigenvalues -- 6.45833 6.46350 6.50091 6.51711 6.52570 Beta virt. eigenvalues -- 6.55143 6.56552 6.59767 6.62123 6.64004 Beta virt. eigenvalues -- 6.66220 6.66870 6.69858 6.71825 6.72724 Beta virt. eigenvalues -- 6.77588 6.80267 6.83060 6.83504 6.85894 Beta virt. eigenvalues -- 6.87744 6.91413 6.94969 6.97050 6.99911 Beta virt. eigenvalues -- 7.01133 7.04560 7.07595 7.10039 7.15566 Beta virt. eigenvalues -- 7.16752 7.20077 7.21985 7.23350 7.29451 Beta virt. eigenvalues -- 7.30928 7.38082 7.44749 7.47982 7.55728 Beta virt. eigenvalues -- 7.67206 7.78776 7.83360 7.92927 8.14114 Beta virt. eigenvalues -- 8.30621 8.32430 13.34308 14.83178 15.13679 Beta virt. eigenvalues -- 15.44887 17.11896 17.47298 17.55755 18.18408 Beta virt. eigenvalues -- 18.71464 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.200128 0.481055 0.346536 0.335846 -0.278111 -0.120948 2 H 0.481055 0.485525 -0.005865 -0.033017 -0.036535 -0.050633 3 H 0.346536 -0.005865 0.324349 0.004400 0.034754 0.001236 4 H 0.335846 -0.033017 0.004400 0.434009 -0.016401 -0.005122 5 C -0.278111 -0.036535 0.034754 -0.016401 5.780070 0.307190 6 H -0.120948 -0.050633 0.001236 -0.005122 0.307190 0.720798 7 C 0.029242 -0.042122 -0.021851 -0.031213 -0.098632 -0.105720 8 H 0.021673 -0.004433 0.002441 0.001723 -0.094306 -0.046593 9 C -0.084208 0.007431 -0.000772 -0.017813 0.134675 0.020364 10 H -0.001251 0.000936 -0.000130 0.001058 0.003037 0.000675 11 H -0.002921 -0.000512 -0.002362 -0.019353 -0.055812 -0.002084 12 C 0.022458 0.000180 -0.000681 0.011233 -0.039369 0.004074 13 H 0.010341 -0.000529 0.000287 0.005535 -0.018431 0.003738 14 H -0.000293 -0.000247 0.000272 -0.000548 0.005937 0.001133 15 H 0.001373 0.000603 -0.000082 -0.000117 0.000684 -0.000571 16 O 0.042017 0.020880 -0.007003 0.014801 -0.039308 -0.176660 17 O 0.013900 -0.001350 0.001891 0.000328 -0.103091 0.007997 18 H -0.008407 -0.000149 -0.000141 -0.001398 0.005543 -0.001001 19 O 0.020213 0.010537 0.005722 0.004473 0.051110 0.007339 20 O -0.018767 0.001644 0.004555 -0.001160 0.063158 -0.010449 7 8 9 10 11 12 1 C 0.029242 0.021673 -0.084208 -0.001251 -0.002921 0.022458 2 H -0.042122 -0.004433 0.007431 0.000936 -0.000512 0.000180 3 H -0.021851 0.002441 -0.000772 -0.000130 -0.002362 -0.000681 4 H -0.031213 0.001723 -0.017813 0.001058 -0.019353 0.011233 5 C -0.098632 -0.094306 0.134675 0.003037 -0.055812 -0.039369 6 H -0.105720 -0.046593 0.020364 0.000675 -0.002084 0.004074 7 C 5.893588 0.343252 -0.177249 -0.115426 0.011908 -0.011266 8 H 0.343252 0.707121 -0.114530 -0.060578 0.009464 0.009416 9 C -0.177249 -0.114530 5.815982 0.452827 0.426246 -0.027364 10 H -0.115426 -0.060578 0.452827 0.606775 -0.082915 -0.057919 11 H 0.011908 0.009464 0.426246 -0.082915 0.652719 -0.064745 12 C -0.011266 0.009416 -0.027364 -0.057919 -0.064745 5.891821 13 H -0.035096 -0.005203 0.023042 0.008465 -0.009712 0.324805 14 H -0.017827 0.000670 -0.033416 -0.009649 -0.015614 0.464262 15 H -0.011462 -0.000761 0.022396 -0.001220 0.001483 0.393353 16 O 0.046110 0.016110 -0.005208 0.005975 0.005672 -0.014368 17 O 0.020702 -0.057279 -0.008752 0.000183 -0.004222 0.012225 18 H 0.020628 0.007025 0.000121 -0.000245 0.000412 -0.000983 19 O -0.137414 -0.144137 0.027505 0.030207 0.005177 0.013058 20 O -0.135333 0.066694 -0.020643 -0.006522 -0.003582 -0.006096 13 14 15 16 17 18 1 C 0.010341 -0.000293 0.001373 0.042017 0.013900 -0.008407 2 H -0.000529 -0.000247 0.000603 0.020880 -0.001350 -0.000149 3 H 0.000287 0.000272 -0.000082 -0.007003 0.001891 -0.000141 4 H 0.005535 -0.000548 -0.000117 0.014801 0.000328 -0.001398 5 C -0.018431 0.005937 0.000684 -0.039308 -0.103091 0.005543 6 H 0.003738 0.001133 -0.000571 -0.176660 0.007997 -0.001001 7 C -0.035096 -0.017827 -0.011462 0.046110 0.020702 0.020628 8 H -0.005203 0.000670 -0.000761 0.016110 -0.057279 0.007025 9 C 0.023042 -0.033416 0.022396 -0.005208 -0.008752 0.000121 10 H 0.008465 -0.009649 -0.001220 0.005975 0.000183 -0.000245 11 H -0.009712 -0.015614 0.001483 0.005672 -0.004222 0.000412 12 C 0.324805 0.464262 0.393353 -0.014368 0.012225 -0.000983 13 H 0.345594 -0.014330 0.012315 0.005525 0.005646 -0.000302 14 H -0.014330 0.432250 -0.014102 -0.005104 0.003813 -0.000231 15 H 0.012315 -0.014102 0.358568 0.001596 -0.001858 0.000144 16 O 0.005525 -0.005104 0.001596 8.736637 -0.152156 0.012840 17 O 0.005646 0.003813 -0.001858 -0.152156 8.401576 0.158122 18 H -0.000302 -0.000231 0.000144 0.012840 0.158122 0.645574 19 O 0.002917 -0.000399 0.002261 -0.001909 0.011621 -0.001688 20 O -0.000234 0.000500 -0.001357 0.007170 -0.006802 -0.000458 19 20 1 C 0.020213 -0.018767 2 H 0.010537 0.001644 3 H 0.005722 0.004555 4 H 0.004473 -0.001160 5 C 0.051110 0.063158 6 H 0.007339 -0.010449 7 C -0.137414 -0.135333 8 H -0.144137 0.066694 9 C 0.027505 -0.020643 10 H 0.030207 -0.006522 11 H 0.005177 -0.003582 12 C 0.013058 -0.006096 13 H 0.002917 -0.000234 14 H -0.000399 0.000500 15 H 0.002261 -0.001357 16 O -0.001909 0.007170 17 O 0.011621 -0.006802 18 H -0.001688 -0.000458 19 O 8.615323 -0.232003 20 O -0.232003 8.683717 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.004619 -0.000250 -0.000064 0.002666 -0.010047 0.004300 2 H -0.000250 0.000969 -0.000859 -0.000040 -0.001880 0.000778 3 H -0.000064 -0.000859 -0.000854 0.000098 -0.003065 0.000404 4 H 0.002666 -0.000040 0.000098 0.001778 -0.007119 0.000358 5 C -0.010047 -0.001880 -0.003065 -0.007119 0.035438 -0.013467 6 H 0.004300 0.000778 0.000404 0.000358 -0.013467 0.002394 7 C -0.005749 0.001930 0.004301 0.003268 0.020656 0.002195 8 H 0.003543 0.000191 0.000310 0.000679 -0.013905 0.003986 9 C -0.001808 -0.000185 -0.000057 -0.001708 0.013074 -0.002270 10 H -0.003213 0.000103 -0.000142 -0.000708 0.007139 -0.000797 11 H 0.000943 0.000126 0.000947 0.001107 0.008797 0.000299 12 C 0.001353 -0.000098 -0.000090 0.000058 -0.007320 0.000440 13 H 0.001216 -0.000047 0.000068 0.000267 -0.004002 0.000153 14 H 0.000243 -0.000006 -0.000010 -0.000029 -0.001300 0.000015 15 H -0.000148 0.000010 -0.000016 -0.000043 0.000515 0.000022 16 O -0.003456 0.000166 0.000089 -0.000897 0.009003 -0.003696 17 O 0.000128 0.000096 -0.000005 0.000070 -0.000034 0.000637 18 H 0.000165 0.000002 0.000016 0.000030 -0.000424 0.000351 19 O 0.010109 -0.000550 -0.000238 0.000911 -0.027892 0.004428 20 O -0.005156 -0.000242 -0.000793 -0.000561 0.003925 -0.000335 7 8 9 10 11 12 1 C -0.005749 0.003543 -0.001808 -0.003213 0.000943 0.001353 2 H 0.001930 0.000191 -0.000185 0.000103 0.000126 -0.000098 3 H 0.004301 0.000310 -0.000057 -0.000142 0.000947 -0.000090 4 H 0.003268 0.000679 -0.001708 -0.000708 0.001107 0.000058 5 C 0.020656 -0.013905 0.013074 0.007139 0.008797 -0.007320 6 H 0.002195 0.003986 -0.002270 -0.000797 0.000299 0.000440 7 C -0.002252 0.017250 -0.028093 -0.032952 0.000469 0.003790 8 H 0.017250 0.023555 -0.016460 -0.006997 -0.000273 0.001715 9 C -0.028093 -0.016460 0.024244 0.014233 -0.004287 -0.002436 10 H -0.032952 -0.006997 0.014233 0.025903 -0.009537 0.000789 11 H 0.000469 -0.000273 -0.004287 -0.009537 -0.012954 0.009659 12 C 0.003790 0.001715 -0.002436 0.000789 0.009659 -0.005808 13 H 0.004232 0.000960 -0.002271 -0.002415 0.002837 -0.000603 14 H 0.000946 -0.000156 0.002094 -0.000053 0.002310 -0.002575 15 H -0.001009 0.000344 -0.000375 0.000749 -0.000829 0.000420 16 O -0.003257 -0.003090 0.001756 0.001103 -0.000357 -0.000469 17 O -0.000546 0.000606 -0.000148 -0.000113 0.000118 -0.000194 18 H 0.000054 -0.000058 -0.000002 -0.000006 -0.000027 0.000066 19 O -0.017144 -0.010002 0.016854 0.010948 -0.000756 0.001003 20 O 0.014574 0.002975 -0.007937 -0.001731 0.000499 0.000217 13 14 15 16 17 18 1 C 0.001216 0.000243 -0.000148 -0.003456 0.000128 0.000165 2 H -0.000047 -0.000006 0.000010 0.000166 0.000096 0.000002 3 H 0.000068 -0.000010 -0.000016 0.000089 -0.000005 0.000016 4 H 0.000267 -0.000029 -0.000043 -0.000897 0.000070 0.000030 5 C -0.004002 -0.001300 0.000515 0.009003 -0.000034 -0.000424 6 H 0.000153 0.000015 0.000022 -0.003696 0.000637 0.000351 7 C 0.004232 0.000946 -0.001009 -0.003257 -0.000546 0.000054 8 H 0.000960 -0.000156 0.000344 -0.003090 0.000606 -0.000058 9 C -0.002271 0.002094 -0.000375 0.001756 -0.000148 -0.000002 10 H -0.002415 -0.000053 0.000749 0.001103 -0.000113 -0.000006 11 H 0.002837 0.002310 -0.000829 -0.000357 0.000118 -0.000027 12 C -0.000603 -0.002575 0.000420 -0.000469 -0.000194 0.000066 13 H 0.001978 -0.000854 -0.000116 -0.000916 0.000147 0.000025 14 H -0.000854 -0.001593 0.000712 -0.000032 -0.000008 0.000006 15 H -0.000116 0.000712 -0.000050 0.000234 -0.000084 0.000011 16 O -0.000916 -0.000032 0.000234 0.008375 -0.000940 -0.000708 17 O 0.000147 -0.000008 -0.000084 -0.000940 -0.000507 0.000504 18 H 0.000025 0.000006 0.000011 -0.000708 0.000504 -0.000002 19 O -0.000227 -0.000029 -0.000056 -0.001683 0.000050 0.000101 20 O 0.000014 0.000026 0.000085 0.001216 0.000223 -0.000054 19 20 1 C 0.010109 -0.005156 2 H -0.000550 -0.000242 3 H -0.000238 -0.000793 4 H 0.000911 -0.000561 5 C -0.027892 0.003925 6 H 0.004428 -0.000335 7 C -0.017144 0.014574 8 H -0.010002 0.002975 9 C 0.016854 -0.007937 10 H 0.010948 -0.001731 11 H -0.000756 0.000499 12 C 0.001003 0.000217 13 H -0.000227 0.000014 14 H -0.000029 0.000026 15 H -0.000056 0.000085 16 O -0.001683 0.001216 17 O 0.000050 0.000223 18 H 0.000101 -0.000054 19 O 0.453283 -0.157856 20 O -0.157856 0.865160 Mulliken charges and spin densities: 1 2 1 C -1.009874 -0.000607 2 H 0.166604 0.000211 3 H 0.312446 0.000038 4 H 0.312738 0.000184 5 C 0.393839 0.008091 6 H 0.445238 0.000197 7 C 0.575184 -0.017338 8 H 0.342232 0.005173 9 C -0.440634 0.004216 10 H 0.225718 0.002302 11 H 0.150754 -0.000907 12 C -0.924095 -0.000081 13 H 0.335627 0.000446 14 H 0.202926 -0.000294 15 H 0.236756 0.000377 16 O -0.513617 0.002438 17 O -0.302494 0.000001 18 H 0.164595 0.000048 19 O -0.289912 0.281253 20 O -0.384030 0.714250 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.218087 -0.000174 5 C 0.839078 0.008287 7 C 0.917416 -0.012164 9 C -0.064162 0.005612 12 C -0.148786 0.000449 16 O -0.513617 0.002438 17 O -0.137899 0.000049 19 O -0.289912 0.281253 20 O -0.384030 0.714250 Electronic spatial extent (au): = 1317.7997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8924 Y= -0.1950 Z= 1.0230 Tot= 2.1601 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4574 YY= -47.7243 ZZ= -53.3677 XY= 3.9925 XZ= 2.1165 YZ= 0.0716 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.6076 YY= 7.1255 ZZ= 1.4821 XY= 3.9925 XZ= 2.1165 YZ= 0.0716 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.0114 YYY= -23.8836 ZZZ= -4.6909 XYY= -11.3958 XXY= -6.6431 XXZ= -0.8961 XZZ= 0.3365 YZZ= -5.1807 YYZ= -7.6659 XYZ= -7.5684 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -726.5514 YYYY= -549.6226 ZZZZ= -357.9600 XXXY= 39.7667 XXXZ= 17.4857 YYYX= 44.9060 YYYZ= 26.0501 ZZZX= 1.0783 ZZZY= 7.1992 XXYY= -190.3348 XXZZ= -170.8691 YYZZ= -151.1715 XXYZ= 11.0631 YYXZ= 15.4783 ZZXY= 11.5520 N-N= 5.040796705800D+02 E-N=-2.174922766607D+03 KE= 4.946812622799D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00018 -0.20108 -0.07175 -0.06707 2 H(1) 0.00004 0.18619 0.06644 0.06211 3 H(1) 0.00007 0.30676 0.10946 0.10232 4 H(1) 0.00025 1.10214 0.39327 0.36763 5 C(13) 0.00404 4.53867 1.61951 1.51394 6 H(1) -0.00005 -0.23066 -0.08230 -0.07694 7 C(13) -0.00960 -10.79444 -3.85172 -3.60064 8 H(1) 0.00262 11.70886 4.17801 3.90566 9 C(13) 0.00077 0.86232 0.30770 0.28764 10 H(1) -0.00009 -0.41880 -0.14944 -0.13970 11 H(1) -0.00009 -0.40628 -0.14497 -0.13552 12 C(13) -0.00031 -0.34948 -0.12470 -0.11657 13 H(1) 0.00004 0.18453 0.06585 0.06155 14 H(1) 0.00000 -0.00964 -0.00344 -0.00321 15 H(1) 0.00009 0.40010 0.14277 0.13346 16 O(17) 0.00026 -0.15806 -0.05640 -0.05272 17 O(17) 0.00055 -0.33092 -0.11808 -0.11038 18 H(1) 0.00008 0.37650 0.13434 0.12559 19 O(17) 0.04022 -24.38020 -8.69946 -8.13236 20 O(17) 0.03774 -22.87888 -8.16375 -7.63157 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002311 -0.003466 0.001155 2 Atom 0.000451 -0.001349 0.000898 3 Atom -0.002203 -0.004350 0.006552 4 Atom 0.001047 -0.001925 0.000878 5 Atom -0.002015 0.016147 -0.014132 6 Atom 0.008802 -0.001661 -0.007141 7 Atom 0.014444 -0.003798 -0.010646 8 Atom 0.013269 -0.007071 -0.006198 9 Atom 0.003148 0.000332 -0.003480 10 Atom -0.001763 0.007002 -0.005239 11 Atom 0.000067 0.000999 -0.001065 12 Atom 0.001174 0.000121 -0.001295 13 Atom 0.001785 -0.000552 -0.001233 14 Atom 0.000574 0.000428 -0.001002 15 Atom 0.001574 -0.000250 -0.001324 16 Atom -0.005037 0.012405 -0.007368 17 Atom 0.003668 -0.001090 -0.002578 18 Atom 0.001945 -0.000756 -0.001189 19 Atom -0.696022 0.117334 0.578688 20 Atom -1.387519 0.286948 1.100571 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000709 -0.004766 -0.001129 2 Atom 0.001170 -0.002526 -0.001261 3 Atom 0.000764 -0.005237 -0.001473 4 Atom -0.000391 -0.003047 0.000541 5 Atom 0.009184 -0.006662 -0.010348 6 Atom 0.008652 -0.006761 -0.001723 7 Atom -0.004921 -0.001022 0.000349 8 Atom -0.006023 0.009368 -0.001298 9 Atom -0.008032 -0.003840 0.003088 10 Atom -0.006225 -0.000169 -0.000013 11 Atom -0.004455 -0.003318 0.003523 12 Atom -0.002027 -0.000676 0.000374 13 Atom -0.001459 -0.000498 0.000240 14 Atom -0.001532 -0.000232 0.000158 15 Atom -0.001947 0.000711 -0.000456 16 Atom 0.011886 -0.004007 -0.006434 17 Atom 0.001904 0.000532 -0.000177 18 Atom 0.001358 0.000587 0.000345 19 Atom 0.231323 -0.266785 -1.173273 20 Atom 0.484863 -0.559072 -2.183939 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0038 -0.512 -0.183 -0.171 0.2144 0.8877 0.4074 1 C(13) Bbb -0.0029 -0.387 -0.138 -0.129 0.6383 -0.4430 0.6296 Bcc 0.0067 0.898 0.321 0.300 0.7394 0.1251 -0.6616 Baa -0.0019 -1.028 -0.367 -0.343 -0.3311 0.9357 0.1216 2 H(1) Bbb -0.0019 -0.992 -0.354 -0.331 0.6927 0.1535 0.7047 Bcc 0.0038 2.020 0.721 0.674 -0.6408 -0.3176 0.6990 Baa -0.0047 -2.500 -0.892 -0.834 0.8302 -0.4509 0.3278 3 H(1) Bbb -0.0045 -2.411 -0.860 -0.804 0.3655 0.8843 0.2906 Bcc 0.0092 4.910 1.752 1.638 -0.4209 -0.1214 0.8990 Baa -0.0022 -1.155 -0.412 -0.385 0.5329 -0.5609 0.6335 4 H(1) Bbb -0.0019 -1.023 -0.365 -0.341 0.4585 0.8207 0.3410 Bcc 0.0041 2.178 0.777 0.727 0.7112 -0.1088 -0.6945 Baa -0.0183 -2.461 -0.878 -0.821 0.2648 0.2118 0.9407 5 C(13) Bbb -0.0055 -0.741 -0.265 -0.247 0.8831 -0.4451 -0.1484 Bcc 0.0239 3.202 1.143 1.068 0.3873 0.8701 -0.3049 Baa -0.0100 -5.341 -1.906 -1.782 0.4339 -0.2723 0.8588 6 H(1) Bbb -0.0057 -3.026 -1.080 -1.009 -0.3093 0.8503 0.4259 Bcc 0.0157 8.367 2.986 2.791 0.8462 0.4504 -0.2847 Baa -0.0107 -1.435 -0.512 -0.479 0.0357 -0.0251 0.9990 7 C(13) Bbb -0.0050 -0.676 -0.241 -0.226 0.2456 0.9692 0.0156 Bcc 0.0157 2.111 0.753 0.704 0.9687 -0.2448 -0.0408 Baa -0.0105 -5.602 -1.999 -1.869 -0.4238 -0.4460 0.7884 8 H(1) Bbb -0.0080 -4.263 -1.521 -1.422 0.0238 0.8646 0.5019 Bcc 0.0185 9.865 3.520 3.291 0.9055 -0.2314 0.3558 Baa -0.0064 -0.862 -0.308 -0.287 0.6580 0.7496 0.0718 9 C(13) Bbb -0.0051 -0.683 -0.244 -0.228 0.1902 -0.2577 0.9473 Bcc 0.0115 1.545 0.551 0.515 0.7286 -0.6096 -0.3122 Baa -0.0053 -2.836 -1.012 -0.946 0.3902 0.1982 0.8991 10 H(1) Bbb -0.0049 -2.624 -0.936 -0.875 0.7972 0.4159 -0.4376 Bcc 0.0102 5.460 1.948 1.821 -0.4606 0.8876 0.0043 Baa -0.0040 -2.125 -0.758 -0.709 0.8073 0.4983 0.3163 11 H(1) Bbb -0.0037 -1.976 -0.705 -0.659 0.0364 -0.5769 0.8160 Bcc 0.0077 4.101 1.463 1.368 -0.5890 0.6472 0.4838 Baa -0.0016 -0.209 -0.075 -0.070 0.5391 0.5004 0.6775 12 C(13) Bbb -0.0013 -0.178 -0.063 -0.059 -0.3151 -0.6261 0.7132 Bcc 0.0029 0.387 0.138 0.129 0.7811 -0.5979 -0.1799 Baa -0.0013 -0.701 -0.250 -0.234 0.1239 -0.0750 0.9895 13 H(1) Bbb -0.0013 -0.668 -0.238 -0.223 0.4348 0.9004 0.0138 Bcc 0.0026 1.369 0.488 0.457 0.8920 -0.4285 -0.1441 Baa -0.0011 -0.574 -0.205 -0.191 0.5473 0.4859 0.6814 14 H(1) Bbb -0.0010 -0.525 -0.187 -0.175 -0.4239 -0.5411 0.7263 Bcc 0.0021 1.099 0.392 0.367 0.7217 -0.6864 -0.0901 Baa -0.0015 -0.796 -0.284 -0.266 0.2306 0.6328 0.7392 15 H(1) Bbb -0.0015 -0.793 -0.283 -0.264 -0.5111 -0.5676 0.6454 Bcc 0.0030 1.589 0.567 0.530 0.8280 -0.5266 0.1925 Baa -0.0113 0.816 0.291 0.272 0.8796 -0.3555 0.3160 16 O(17) Bbb -0.0092 0.665 0.237 0.222 -0.1782 0.3697 0.9119 Bcc 0.0205 -1.482 -0.529 -0.494 0.4411 0.8584 -0.2618 Baa -0.0027 0.197 0.070 0.066 -0.1662 0.2953 0.9408 17 O(17) Bbb -0.0016 0.118 0.042 0.040 -0.2889 0.8977 -0.3328 Bcc 0.0044 -0.316 -0.113 -0.105 0.9428 0.3271 0.0639 Baa -0.0014 -0.751 -0.268 -0.250 -0.1737 0.7193 -0.6726 18 H(1) Bbb -0.0012 -0.652 -0.233 -0.218 -0.3821 0.5802 0.7192 Bcc 0.0026 1.403 0.501 0.468 0.9076 0.3820 0.1741 Baa -0.8486 61.401 21.910 20.481 -0.0910 0.7776 0.6222 19 O(17) Bbb -0.7495 54.233 19.352 18.090 0.9842 -0.0252 0.1754 Bcc 1.5981 -115.635 -41.261 -38.572 -0.1521 -0.6283 0.7630 Baa -1.5370 111.213 39.684 37.097 -0.5062 0.7139 0.4838 20 O(17) Bbb -1.5020 108.682 38.780 36.252 0.8465 0.3041 0.4370 Bcc 3.0389 -219.895 -78.464 -73.349 -0.1649 -0.6308 0.7582 --------------------------------------------------------------------------------- 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 6 0.000593585 0.000097132 -0.001245697 2 1 0.001338798 0.003289202 -0.002117818 3 1 -0.003498673 -0.000343448 -0.001656444 4 1 0.001826561 -0.002241202 -0.002040685 5 6 -0.005512437 0.000832098 -0.000854803 6 1 -0.001055930 0.002874217 0.000941772 7 6 0.005744267 -0.001204826 0.001969236 8 1 -0.000338711 0.000495449 0.002879354 9 6 -0.000514121 -0.000833237 -0.000531256 10 1 -0.002671703 -0.002750379 0.001642614 11 1 -0.000775422 -0.000947811 -0.003434738 12 6 0.000981071 -0.000272238 0.000078629 13 1 0.002995541 0.001483547 -0.001403740 14 1 0.000782106 -0.004138609 -0.000904164 15 1 0.001119454 -0.000027017 0.003873883 16 8 0.006249942 -0.002628435 -0.014092507 17 8 -0.002469973 -0.006479484 0.017243552 18 1 0.004816839 0.010999639 -0.000376315 19 8 0.000524009 -0.013832396 -0.010922298 20 8 -0.010135203 0.015627795 0.010951425 ------------------------------------------------------------------- Cartesian Forces: Max 0.017243552 RMS 0.005367728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021547016 RMS 0.003984355 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00290 0.00395 0.00431 0.00523 Eigenvalues --- 0.00675 0.01236 0.03370 0.03492 0.03997 Eigenvalues --- 0.04775 0.04797 0.04811 0.05362 0.05565 Eigenvalues --- 0.05575 0.05763 0.07690 0.08242 0.08546 Eigenvalues --- 0.12368 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17088 0.17511 Eigenvalues --- 0.19091 0.19690 0.21925 0.25000 0.25000 Eigenvalues --- 0.27982 0.28878 0.29602 0.29861 0.33950 Eigenvalues --- 0.33961 0.34043 0.34079 0.34143 0.34241 Eigenvalues --- 0.34290 0.34326 0.34441 0.34470 0.34930 Eigenvalues --- 0.37168 0.40361 0.52423 0.60861 RFO step: Lambda=-3.97671160D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05204752 RMS(Int)= 0.00059350 Iteration 2 RMS(Cart)= 0.00072991 RMS(Int)= 0.00002291 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00002291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06783 -0.00411 0.00000 -0.01183 -0.01183 2.05600 R2 2.06925 -0.00385 0.00000 -0.01110 -0.01110 2.05815 R3 2.06843 -0.00340 0.00000 -0.00981 -0.00981 2.05862 R4 2.88242 -0.00698 0.00000 -0.02307 -0.02307 2.85935 R5 2.07415 -0.00316 0.00000 -0.00921 -0.00921 2.06494 R6 2.92177 -0.00791 0.00000 -0.02787 -0.02787 2.89390 R7 2.71066 -0.00913 0.00000 -0.02240 -0.02240 2.68826 R8 2.06543 -0.00283 0.00000 -0.00813 -0.00813 2.05731 R9 2.88765 -0.00760 0.00000 -0.02534 -0.02534 2.86231 R10 2.79089 -0.00962 0.00000 -0.02724 -0.02724 2.76365 R11 2.07396 -0.00416 0.00000 -0.01210 -0.01210 2.06186 R12 2.07257 -0.00360 0.00000 -0.01044 -0.01044 2.06213 R13 2.90259 -0.00668 0.00000 -0.02281 -0.02281 2.87978 R14 2.06592 -0.00354 0.00000 -0.01016 -0.01016 2.05576 R15 2.07089 -0.00430 0.00000 -0.01246 -0.01246 2.05844 R16 2.07198 -0.00399 0.00000 -0.01156 -0.01156 2.06042 R17 2.75594 -0.01758 0.00000 -0.04681 -0.04681 2.70913 R18 1.84197 -0.01200 0.00000 -0.02272 -0.02272 1.81925 R19 2.50266 -0.02155 0.00000 -0.03517 -0.03517 2.46748 A1 1.89334 0.00053 0.00000 0.00478 0.00478 1.89812 A2 1.89033 0.00081 0.00000 0.00515 0.00514 1.89547 A3 1.92073 -0.00027 0.00000 -0.00076 -0.00076 1.91997 A4 1.89545 0.00065 0.00000 0.00226 0.00223 1.89768 A5 1.91450 -0.00042 0.00000 -0.00271 -0.00272 1.91178 A6 1.94840 -0.00123 0.00000 -0.00823 -0.00825 1.94016 A7 1.92271 0.00076 0.00000 0.00724 0.00723 1.92994 A8 2.00989 -0.00202 0.00000 -0.01341 -0.01343 1.99646 A9 1.83152 0.00082 0.00000 0.00117 0.00108 1.83260 A10 1.86380 0.00046 0.00000 0.00222 0.00225 1.86606 A11 1.89514 -0.00003 0.00000 0.00737 0.00735 1.90250 A12 1.93905 0.00008 0.00000 -0.00342 -0.00346 1.93559 A13 1.89569 0.00056 0.00000 0.00000 -0.00005 1.89564 A14 2.06620 -0.00260 0.00000 -0.01677 -0.01680 2.04941 A15 1.86200 0.00074 0.00000 0.00288 0.00287 1.86487 A16 1.94067 0.00085 0.00000 0.00336 0.00328 1.94395 A17 1.85025 -0.00004 0.00000 0.01044 0.01042 1.86066 A18 1.83465 0.00073 0.00000 0.00330 0.00328 1.83792 A19 1.86428 0.00062 0.00000 0.00388 0.00393 1.86821 A20 1.91900 0.00059 0.00000 -0.00254 -0.00261 1.91639 A21 1.98827 -0.00254 0.00000 -0.01348 -0.01352 1.97475 A22 1.85464 -0.00017 0.00000 0.00620 0.00619 1.86083 A23 1.90619 0.00104 0.00000 0.00863 0.00865 1.91484 A24 1.92567 0.00062 0.00000 -0.00100 -0.00110 1.92458 A25 1.95693 -0.00101 0.00000 -0.00705 -0.00706 1.94987 A26 1.91632 0.00008 0.00000 0.00152 0.00152 1.91784 A27 1.93932 -0.00058 0.00000 -0.00372 -0.00374 1.93558 A28 1.89099 0.00051 0.00000 0.00333 0.00333 1.89432 A29 1.87549 0.00064 0.00000 0.00197 0.00194 1.87743 A30 1.88244 0.00046 0.00000 0.00456 0.00456 1.88700 A31 1.88873 -0.00272 0.00000 -0.01070 -0.01070 1.87803 A32 1.75039 -0.00076 0.00000 -0.00461 -0.00461 1.74579 A33 1.96176 -0.00398 0.00000 -0.01566 -0.01566 1.94610 D1 -0.91320 -0.00039 0.00000 -0.00351 -0.00353 -0.91672 D2 -3.02197 -0.00015 0.00000 -0.00248 -0.00246 -3.02444 D3 1.12362 0.00039 0.00000 0.00925 0.00925 1.13287 D4 1.16856 -0.00016 0.00000 0.00022 0.00020 1.16876 D5 -0.94021 0.00008 0.00000 0.00125 0.00126 -0.93895 D6 -3.07781 0.00062 0.00000 0.01298 0.01297 -3.06483 D7 -3.01278 -0.00042 0.00000 -0.00410 -0.00411 -3.01689 D8 1.16163 -0.00018 0.00000 -0.00306 -0.00304 1.15859 D9 -0.97596 0.00036 0.00000 0.00866 0.00867 -0.96730 D10 -3.05541 0.00057 0.00000 0.03136 0.03133 -3.02408 D11 -0.82149 0.00009 0.00000 0.02187 0.02187 -0.79962 D12 1.24022 -0.00002 0.00000 0.01783 0.01782 1.25803 D13 1.08717 0.00058 0.00000 0.02922 0.02920 1.11637 D14 -2.96209 0.00010 0.00000 0.01973 0.01974 -2.94236 D15 -0.90039 -0.00002 0.00000 0.01569 0.01569 -0.88470 D16 -0.97655 0.00029 0.00000 0.02088 0.02089 -0.95566 D17 1.25737 -0.00019 0.00000 0.01140 0.01143 1.26880 D18 -2.96411 -0.00030 0.00000 0.00735 0.00738 -2.95673 D19 -2.97258 -0.00129 0.00000 -0.02384 -0.02385 -2.99644 D20 -0.91694 0.00001 0.00000 -0.01131 -0.01131 -0.92824 D21 1.12775 0.00060 0.00000 -0.00611 -0.00610 1.12164 D22 2.93412 0.00049 0.00000 0.02819 0.02819 2.96231 D23 0.92885 0.00005 0.00000 0.02007 0.02009 0.94894 D24 -1.24286 0.00066 0.00000 0.03343 0.03342 -1.20945 D25 -1.13646 -0.00020 0.00000 0.01653 0.01652 -1.11994 D26 3.14145 -0.00063 0.00000 0.00841 0.00842 -3.13331 D27 0.96974 -0.00003 0.00000 0.02177 0.02175 0.99149 D28 0.85808 0.00056 0.00000 0.03214 0.03215 0.89023 D29 -1.14719 0.00012 0.00000 0.02403 0.02405 -1.12314 D30 2.96429 0.00073 0.00000 0.03739 0.03738 3.00166 D31 1.27819 0.00086 0.00000 -0.01212 -0.01210 1.26609 D32 -0.74009 -0.00010 0.00000 -0.01836 -0.01836 -0.75844 D33 -2.79687 -0.00139 0.00000 -0.02848 -0.02851 -2.82538 D34 1.12261 -0.00024 0.00000 -0.00317 -0.00314 1.11947 D35 -3.05756 -0.00021 0.00000 -0.00256 -0.00254 -3.06010 D36 -0.97658 0.00004 0.00000 0.00174 0.00175 -0.97483 D37 -3.07798 -0.00038 0.00000 -0.00090 -0.00090 -3.07889 D38 -0.97496 -0.00035 0.00000 -0.00029 -0.00030 -0.97527 D39 1.10602 -0.00009 0.00000 0.00401 0.00399 1.11001 D40 -1.04552 0.00039 0.00000 0.01110 0.01110 -1.03441 D41 1.05750 0.00042 0.00000 0.01171 0.01171 1.06921 D42 3.13848 0.00068 0.00000 0.01601 0.01599 -3.12871 D43 1.97289 -0.00074 0.00000 -0.08029 -0.08029 1.89260 Item Value Threshold Converged? Maximum Force 0.021547 0.000450 NO RMS Force 0.003984 0.000300 NO Maximum Displacement 0.182909 0.001800 NO RMS Displacement 0.052030 0.001200 NO Predicted change in Energy=-2.047526D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122852 -0.673097 1.944494 2 1 0 -0.500453 -1.581374 2.409431 3 1 0 0.901108 -0.508973 2.277311 4 1 0 -0.735845 0.165728 2.272134 5 6 0 -0.148983 -0.813237 0.438119 6 1 0 0.362858 -1.727682 0.128534 7 6 0 0.511485 0.344312 -0.316207 8 1 0 0.335553 0.209763 -1.382118 9 6 0 0.168448 1.751556 0.126750 10 1 0 0.857632 2.424869 -0.385253 11 1 0 0.361911 1.860285 1.195179 12 6 0 -1.268352 2.146520 -0.192501 13 1 0 -1.984463 1.534675 0.351807 14 1 0 -1.433125 3.190296 0.071903 15 1 0 -1.476772 2.029264 -1.256279 16 8 0 -1.527317 -0.917321 0.101876 17 8 0 -1.610113 -1.248731 -1.290444 18 1 0 -1.903589 -2.163472 -1.227834 19 8 0 1.953780 0.215833 -0.111113 20 8 0 2.446380 -0.785229 -0.789467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087987 0.000000 3 H 1.089127 1.769710 0.000000 4 H 1.089374 1.768226 1.770554 0.000000 5 C 1.513105 2.144677 2.139602 2.160183 0.000000 6 H 2.155405 2.443195 2.528282 3.063849 1.092718 7 C 2.558959 3.487318 2.757941 2.878756 1.531387 8 H 3.472164 4.275854 3.771983 3.808332 2.143494 9 C 3.044337 4.094689 3.204948 2.816961 2.603051 10 H 3.998307 5.069974 3.962142 3.834657 3.489491 11 H 2.685981 3.750080 2.659911 2.288324 2.825221 12 C 3.718757 4.610522 4.225893 3.206482 3.226582 13 H 3.297954 4.018191 4.026237 2.668467 2.981463 14 H 4.488788 5.394697 4.898680 3.804633 4.220357 15 H 4.402363 5.237111 4.958147 4.058502 3.565644 16 O 2.329680 2.611557 3.285805 2.551362 1.422567 17 O 3.606677 3.876993 4.425194 3.931539 2.304882 18 H 3.931400 3.941742 4.784322 4.363322 2.770772 19 O 3.054196 3.950488 2.708880 3.593948 2.404632 20 O 3.753407 4.421608 3.445186 4.517109 2.871178 6 7 8 9 10 6 H 0.000000 7 C 2.124392 0.000000 8 H 2.456931 1.088679 0.000000 9 C 3.484665 1.514668 2.163731 0.000000 10 H 4.213367 2.110286 2.484553 1.091088 0.000000 11 H 3.743159 2.145888 3.060618 1.091233 1.749931 12 C 4.215845 2.535957 2.781856 1.523914 2.152775 13 H 4.025262 2.844813 3.185021 2.175480 3.068095 14 H 5.235959 3.468684 3.758454 2.153607 2.458137 15 H 4.406426 2.770553 2.571175 2.167174 2.522822 16 O 2.056734 2.433767 2.634927 3.162142 4.134672 17 O 2.476995 2.826323 2.433357 3.764763 4.517131 18 H 2.677019 3.598976 3.266467 4.632028 5.420993 19 O 2.523037 1.462459 2.057706 2.366946 2.481237 20 O 2.464145 2.289903 2.407663 3.530397 3.604475 11 12 13 14 15 11 H 0.000000 12 C 2.159941 0.000000 13 H 2.514512 1.087860 0.000000 14 H 2.500567 1.089279 1.767315 0.000000 15 H 3.069032 1.090326 1.757358 1.764643 0.000000 16 O 3.532647 3.088826 2.506738 4.108807 3.244920 17 O 4.442205 3.584690 3.253379 4.646749 3.280884 18 H 5.214797 4.477887 4.022201 5.529330 4.214501 19 O 2.635274 3.757168 4.178923 4.511325 4.045816 20 O 3.909293 4.769775 5.129993 5.621150 4.850816 16 17 18 19 20 16 O 0.000000 17 O 1.433611 0.000000 18 H 1.860807 0.962704 0.000000 19 O 3.667075 4.029529 4.667704 0.000000 20 O 4.074581 4.113508 4.584098 1.305735 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 6 0 -0.115034 -0.591113 1.975046 2 1 0 -0.463638 -1.491404 2.476711 3 1 0 0.898457 -0.373985 2.309544 4 1 0 -0.762283 0.237790 2.259169 5 6 0 -0.119630 -0.798888 0.476281 6 1 0 0.429156 -1.706284 0.212655 7 6 0 0.505501 0.348039 -0.323041 8 1 0 0.346239 0.159772 -1.383425 9 6 0 0.105637 1.759669 0.053298 10 1 0 0.774830 2.435021 -0.482009 11 1 0 0.283348 1.922932 1.117513 12 6 0 -1.341306 2.085761 -0.296465 13 1 0 -2.040039 1.472195 0.268114 14 1 0 -1.547600 3.133314 -0.080585 15 1 0 -1.533695 1.913631 -1.355789 16 8 0 -1.489423 -0.969555 0.132427 17 8 0 -1.544769 -1.365342 -1.244356 18 1 0 -1.804715 -2.286788 -1.143539 19 8 0 1.949269 0.283118 -0.099199 20 8 0 2.486039 -0.727847 -0.727506 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6750352 1.3227978 1.0835145 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.7664980342 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.7536413499 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.66D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-b131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999636 0.021354 0.005521 -0.015525 Ang= 3.09 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) = -497.861981807 A.U. after 17 cycles NFock= 17 Conv=0.40D-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 6 0.000949342 -0.000627434 0.000641628 2 1 0.000075214 0.000145351 0.000340882 3 1 -0.000160111 0.000004463 0.000424932 4 1 -0.000041335 -0.000308941 0.000079920 5 6 -0.003786730 0.000876480 0.001873227 6 1 0.000070771 -0.000435363 0.000188559 7 6 0.004251743 0.001258099 0.001541161 8 1 0.000306623 0.000490047 -0.000054058 9 6 -0.000632776 0.000348256 -0.000183235 10 1 -0.000190449 0.000242849 0.000088386 11 1 0.000486093 0.000288124 -0.000280675 12 6 -0.000200265 0.001183139 0.000376025 13 1 -0.000002722 0.000461396 -0.000210530 14 1 -0.000346384 -0.000011971 -0.000212619 15 1 -0.000282300 -0.000102761 0.000061661 16 8 0.002923723 -0.001309631 -0.005958124 17 8 -0.002638807 -0.001124777 0.005677753 18 1 0.000140975 0.000204974 -0.002347358 19 8 -0.001369433 -0.004556285 -0.004582758 20 8 0.000446828 0.002973985 0.002535222 ------------------------------------------------------------------- Cartesian Forces: Max 0.005958124 RMS 0.001814023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005951587 RMS 0.001212057 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= -1.93D-03 DEPred=-2.05D-03 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 5.0454D-01 5.1880D-01 Trust test= 9.44D-01 RLast= 1.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00290 0.00394 0.00431 0.00527 Eigenvalues --- 0.00675 0.01240 0.03474 0.03591 0.04100 Eigenvalues --- 0.04814 0.04840 0.05040 0.05421 0.05580 Eigenvalues --- 0.05630 0.05782 0.07603 0.08090 0.08411 Eigenvalues --- 0.12264 0.15723 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16167 0.16896 0.17329 Eigenvalues --- 0.19258 0.19572 0.22078 0.24211 0.25060 Eigenvalues --- 0.28218 0.29108 0.29723 0.31093 0.33932 Eigenvalues --- 0.33982 0.34055 0.34105 0.34182 0.34258 Eigenvalues --- 0.34307 0.34376 0.34459 0.34591 0.35789 Eigenvalues --- 0.37027 0.41255 0.52219 0.57975 RFO step: Lambda=-7.97215790D-04 EMin= 2.27168554D-03 Quartic linear search produced a step of -0.04737. Iteration 1 RMS(Cart)= 0.06641167 RMS(Int)= 0.00108849 Iteration 2 RMS(Cart)= 0.00159505 RMS(Int)= 0.00001959 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00001958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05600 0.00000 0.00056 -0.00271 -0.00215 2.05385 R2 2.05815 -0.00002 0.00053 -0.00260 -0.00207 2.05608 R3 2.05862 -0.00019 0.00046 -0.00277 -0.00231 2.05631 R4 2.85935 0.00142 0.00109 -0.00078 0.00031 2.85967 R5 2.06494 0.00034 0.00044 -0.00115 -0.00071 2.06423 R6 2.89390 0.00346 0.00132 0.00532 0.00664 2.90054 R7 2.68826 0.00037 0.00106 -0.00425 -0.00319 2.68507 R8 2.05731 -0.00006 0.00039 -0.00202 -0.00163 2.05567 R9 2.86231 0.00240 0.00120 0.00185 0.00306 2.86536 R10 2.76365 -0.00106 0.00129 -0.00910 -0.00781 2.75584 R11 2.06186 -0.00001 0.00057 -0.00280 -0.00223 2.05963 R12 2.06213 -0.00016 0.00049 -0.00283 -0.00234 2.05979 R13 2.87978 0.00118 0.00108 -0.00137 -0.00029 2.87949 R14 2.05576 -0.00036 0.00048 -0.00332 -0.00284 2.05292 R15 2.05844 -0.00001 0.00059 -0.00288 -0.00229 2.05615 R16 2.06042 0.00001 0.00055 -0.00263 -0.00208 2.05833 R17 2.70913 -0.00288 0.00222 -0.01803 -0.01581 2.69332 R18 1.81925 -0.00039 0.00108 -0.00589 -0.00482 1.81443 R19 2.46748 -0.00343 0.00167 -0.01336 -0.01170 2.45578 A1 1.89812 -0.00044 -0.00023 -0.00100 -0.00124 1.89689 A2 1.89547 -0.00031 -0.00024 -0.00164 -0.00188 1.89359 A3 1.91997 0.00039 0.00004 0.00186 0.00189 1.92186 A4 1.89768 -0.00024 -0.00011 -0.00037 -0.00047 1.89721 A5 1.91178 0.00059 0.00013 0.00336 0.00349 1.91527 A6 1.94016 -0.00002 0.00039 -0.00226 -0.00187 1.93829 A7 1.92994 -0.00030 -0.00034 -0.00695 -0.00729 1.92265 A8 1.99646 0.00009 0.00064 0.00169 0.00223 1.99869 A9 1.83260 0.00013 -0.00005 0.00768 0.00754 1.84014 A10 1.86606 -0.00027 -0.00011 -0.00597 -0.00606 1.85999 A11 1.90250 -0.00061 -0.00035 -0.00816 -0.00846 1.89404 A12 1.93559 0.00093 0.00016 0.01136 0.01146 1.94705 A13 1.89564 -0.00036 0.00000 -0.00243 -0.00241 1.89323 A14 2.04941 0.00162 0.00080 0.00731 0.00809 2.05750 A15 1.86487 -0.00038 -0.00014 0.00225 0.00208 1.86695 A16 1.94395 -0.00073 -0.00016 -0.00535 -0.00549 1.93846 A17 1.86066 -0.00010 -0.00049 -0.00555 -0.00604 1.85462 A18 1.83792 -0.00017 -0.00016 0.00307 0.00288 1.84080 A19 1.86821 -0.00058 -0.00019 -0.00253 -0.00270 1.86551 A20 1.91639 -0.00057 0.00012 0.00050 0.00060 1.91699 A21 1.97475 0.00215 0.00064 0.00791 0.00854 1.98329 A22 1.86083 0.00015 -0.00029 -0.00369 -0.00398 1.85684 A23 1.91484 -0.00080 -0.00041 -0.00393 -0.00434 1.91050 A24 1.92458 -0.00047 0.00005 0.00092 0.00095 1.92553 A25 1.94987 0.00030 0.00033 0.00002 0.00036 1.95022 A26 1.91784 0.00045 -0.00007 0.00323 0.00315 1.92100 A27 1.93558 0.00018 0.00018 0.00015 0.00033 1.93591 A28 1.89432 -0.00039 -0.00016 -0.00140 -0.00156 1.89276 A29 1.87743 -0.00030 -0.00009 -0.00173 -0.00182 1.87561 A30 1.88700 -0.00030 -0.00022 -0.00042 -0.00064 1.88635 A31 1.87803 0.00595 0.00051 0.02005 0.02056 1.89859 A32 1.74579 0.00424 0.00022 0.02392 0.02414 1.76993 A33 1.94610 0.00475 0.00074 0.01438 0.01512 1.96122 D1 -0.91672 0.00008 0.00017 0.00753 0.00770 -0.90902 D2 -3.02444 0.00058 0.00012 0.01936 0.01947 -3.00496 D3 1.13287 -0.00072 -0.00044 -0.00122 -0.00167 1.13120 D4 1.16876 0.00014 -0.00001 0.00952 0.00952 1.17828 D5 -0.93895 0.00065 -0.00006 0.02134 0.02129 -0.91766 D6 -3.06483 -0.00066 -0.00061 0.00077 0.00015 -3.06468 D7 -3.01689 0.00022 0.00019 0.00982 0.01002 -3.00687 D8 1.15859 0.00073 0.00014 0.02164 0.02179 1.18038 D9 -0.96730 -0.00058 -0.00041 0.00107 0.00065 -0.96664 D10 -3.02408 -0.00042 -0.00148 0.06181 0.06031 -2.96377 D11 -0.79962 -0.00043 -0.00104 0.05815 0.05709 -0.74253 D12 1.25803 0.00007 -0.00084 0.06829 0.06744 1.32548 D13 1.11637 0.00011 -0.00138 0.07398 0.07259 1.18895 D14 -2.94236 0.00009 -0.00093 0.07031 0.06937 -2.87299 D15 -0.88470 0.00059 -0.00074 0.08046 0.07972 -0.80498 D16 -0.95566 0.00049 -0.00099 0.08109 0.08012 -0.87554 D17 1.26880 0.00047 -0.00054 0.07743 0.07690 1.34570 D18 -2.95673 0.00097 -0.00035 0.08758 0.08726 -2.86947 D19 -2.99644 0.00055 0.00113 0.01166 0.01284 -2.98360 D20 -0.92824 -0.00003 0.00054 0.00366 0.00420 -0.92404 D21 1.12164 -0.00018 0.00029 -0.00194 -0.00170 1.11994 D22 2.96231 0.00002 -0.00134 0.02911 0.02778 2.99009 D23 0.94894 0.00045 -0.00095 0.03457 0.03363 0.98257 D24 -1.20945 -0.00005 -0.00158 0.02732 0.02575 -1.18370 D25 -1.11994 0.00023 -0.00078 0.02701 0.02622 -1.09372 D26 -3.13331 0.00066 -0.00040 0.03248 0.03208 -3.10123 D27 0.99149 0.00016 -0.00103 0.02523 0.02419 1.01568 D28 0.89023 -0.00034 -0.00152 0.01959 0.01806 0.90829 D29 -1.12314 0.00009 -0.00114 0.02506 0.02391 -1.09923 D30 3.00166 -0.00041 -0.00177 0.01781 0.01603 3.01769 D31 1.26609 -0.00082 0.00057 -0.01971 -0.01913 1.24696 D32 -0.75844 -0.00018 0.00087 -0.01532 -0.01445 -0.77289 D33 -2.82538 0.00079 0.00135 -0.00807 -0.00672 -2.83210 D34 1.11947 0.00018 0.00015 0.02676 0.02692 1.14638 D35 -3.06010 0.00020 0.00012 0.02719 0.02731 -3.03279 D36 -0.97483 0.00023 -0.00008 0.02883 0.02876 -0.94607 D37 -3.07889 0.00030 0.00004 0.02599 0.02603 -3.05285 D38 -0.97527 0.00031 0.00001 0.02642 0.02643 -0.94884 D39 1.11001 0.00035 -0.00019 0.02806 0.02787 1.13788 D40 -1.03441 -0.00027 -0.00053 0.01968 0.01915 -1.01526 D41 1.06921 -0.00026 -0.00055 0.02011 0.01955 1.08876 D42 -3.12871 -0.00022 -0.00076 0.02176 0.02100 -3.10771 D43 1.89260 -0.00006 0.00380 -0.03478 -0.03098 1.86162 Item Value Threshold Converged? Maximum Force 0.005952 0.000450 NO RMS Force 0.001212 0.000300 NO Maximum Displacement 0.211344 0.001800 NO RMS Displacement 0.066463 0.001200 NO Predicted change in Energy=-4.209152D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.175154 -0.647964 1.936777 2 1 0 -0.530623 -1.560498 2.408119 3 1 0 0.830864 -0.439675 2.295043 4 1 0 -0.827706 0.170664 2.233599 5 6 0 -0.158229 -0.811726 0.432488 6 1 0 0.388548 -1.716796 0.158459 7 6 0 0.503689 0.346363 -0.326862 8 1 0 0.303910 0.221096 -1.388812 9 6 0 0.191247 1.760131 0.123428 10 1 0 0.863484 2.422058 -0.422328 11 1 0 0.436810 1.874809 1.179193 12 6 0 -1.251501 2.178067 -0.132816 13 1 0 -1.950329 1.598374 0.463646 14 1 0 -1.383651 3.230795 0.108410 15 1 0 -1.517828 2.035033 -1.179247 16 8 0 -1.518243 -0.974192 0.054519 17 8 0 -1.571204 -1.344410 -1.320781 18 1 0 -1.808425 -2.272718 -1.258585 19 8 0 1.944721 0.195052 -0.161781 20 8 0 2.416912 -0.810473 -0.836147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086849 0.000000 3 H 1.088031 1.767110 0.000000 4 H 1.088154 1.765117 1.768373 0.000000 5 C 1.513271 2.145333 2.141457 2.158075 0.000000 6 H 2.150018 2.435215 2.528176 3.057447 1.092341 7 C 2.563898 3.490851 2.756680 2.891270 1.534900 8 H 3.470492 4.276355 3.779562 3.795387 2.144162 9 C 3.036677 4.094812 3.156607 2.831517 2.613829 10 H 4.008638 5.080917 3.946477 3.870768 3.497423 11 H 2.704222 3.774589 2.599468 2.369574 2.851159 12 C 3.664449 4.577432 4.133197 3.131962 3.233214 13 H 3.219844 3.971778 3.904189 2.536015 3.003527 14 H 4.455128 5.382640 4.812254 3.766949 4.236586 15 H 4.325604 5.174129 4.869417 3.949640 3.542631 16 O 2.335210 2.618890 3.289979 2.556546 1.420877 17 O 3.611880 3.877396 4.434260 3.934699 2.313915 18 H 3.939256 3.947754 4.791051 4.373474 2.778016 19 O 3.099757 3.976641 2.771198 3.663985 2.406067 20 O 3.799253 4.446995 3.529503 4.573130 2.870678 6 7 8 9 10 6 H 0.000000 7 C 2.122597 0.000000 8 H 2.481258 1.087815 0.000000 9 C 3.482697 1.516285 2.160600 0.000000 10 H 4.206304 2.108809 2.468086 1.089908 0.000000 11 H 3.734147 2.146816 3.057299 1.089996 1.745394 12 C 4.236102 2.544304 2.797599 1.523763 2.148606 13 H 4.068641 2.866119 3.226467 2.174457 3.062833 14 H 5.255649 3.474401 3.761359 2.154851 2.446498 15 H 4.415874 2.768519 2.579343 2.166442 2.528509 16 O 2.048931 2.444897 2.613840 3.225465 4.175466 17 O 2.483436 2.855130 2.443664 3.850993 4.573970 18 H 2.672781 3.615738 3.270784 4.708770 5.466200 19 O 2.485838 1.458328 2.049034 2.367591 2.489279 20 O 2.434117 2.293047 2.415440 3.533041 3.610214 11 12 13 14 15 11 H 0.000000 12 C 2.159566 0.000000 13 H 2.507360 1.086357 0.000000 14 H 2.509851 1.088067 1.764119 0.000000 15 H 3.067331 1.089223 1.754088 1.762360 0.000000 16 O 3.633721 3.169066 2.640488 4.207485 3.252324 17 O 4.543716 3.731127 3.462353 4.796901 3.382826 18 H 5.309032 4.624609 4.239288 5.686630 4.318270 19 O 2.625565 3.761518 4.187109 4.512959 4.050926 20 O 3.897838 4.783649 5.154105 5.627461 4.867936 16 17 18 19 20 16 O 0.000000 17 O 1.425243 0.000000 18 H 1.869390 0.960155 0.000000 19 O 3.661425 4.009358 4.623740 0.000000 20 O 4.038011 4.052781 4.491112 1.299544 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 6 0 -0.262450 -0.412770 2.003518 2 1 0 -0.641216 -1.268056 2.556927 3 1 0 0.726145 -0.162325 2.382687 4 1 0 -0.926615 0.431714 2.176180 5 6 0 -0.175672 -0.743691 0.529425 6 1 0 0.381610 -1.671880 0.384134 7 6 0 0.523101 0.324431 -0.323071 8 1 0 0.372848 0.080505 -1.372483 9 6 0 0.192622 1.778629 -0.048819 10 1 0 0.890816 2.377628 -0.633305 11 1 0 0.388878 2.011495 0.997770 12 6 0 -1.235821 2.160413 -0.417115 13 1 0 -1.962791 1.648713 0.207265 14 1 0 -1.377124 3.233064 -0.301597 15 1 0 -1.453307 1.900343 -1.452233 16 8 0 -1.516872 -0.951997 0.109088 17 8 0 -1.506306 -1.473887 -1.217123 18 1 0 -1.747896 -2.390209 -1.062574 19 8 0 1.954579 0.197395 -0.075177 20 8 0 2.455846 -0.875646 -0.610089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6234990 1.3422592 1.0734739 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.7236168884 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.7107662424 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.67D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-b131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999142 0.032822 0.018451 0.017260 Ang= 4.75 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) = -497.862252283 A.U. after 16 cycles NFock= 16 Conv=0.68D-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 6 -0.000430089 -0.000134685 -0.000312199 2 1 -0.000211825 -0.000566011 0.000494396 3 1 0.000687313 0.000091721 0.000193170 4 1 -0.000352698 0.000657153 0.000450591 5 6 -0.000618396 -0.000741028 -0.000319804 6 1 0.000750566 -0.000490588 -0.000281928 7 6 0.000499754 -0.000490626 -0.000013762 8 1 -0.000644819 -0.000081084 -0.000831349 9 6 0.000285898 0.000116552 -0.000301076 10 1 0.000488618 0.000633756 -0.000384706 11 1 0.000299681 -0.000049317 0.000820060 12 6 0.000642005 -0.000599512 -0.000251123 13 1 -0.001047256 -0.000649421 0.000468135 14 1 -0.000165862 0.000564403 0.000284768 15 1 -0.000407003 -0.000112462 -0.000649344 16 8 -0.000881969 0.001071924 -0.000664978 17 8 0.000602321 0.002646618 0.000706848 18 1 -0.000299381 -0.002317742 0.000255208 19 8 0.000117681 0.001351496 0.000903003 20 8 0.000685463 -0.000901146 -0.000565911 ------------------------------------------------------------------- Cartesian Forces: Max 0.002646618 RMS 0.000719588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002331151 RMS 0.000581866 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= -2.70D-04 DEPred=-4.21D-04 R= 6.43D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 8.4853D-01 7.6659D-01 Trust test= 6.43D-01 RLast= 2.56D-01 DXMaxT set to 7.67D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00278 0.00325 0.00365 0.00435 0.00512 Eigenvalues --- 0.00675 0.01241 0.03427 0.03453 0.04138 Eigenvalues --- 0.04783 0.04801 0.05335 0.05414 0.05556 Eigenvalues --- 0.05652 0.05760 0.07629 0.08133 0.08498 Eigenvalues --- 0.12320 0.14914 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16070 0.17109 0.17591 Eigenvalues --- 0.19462 0.19929 0.21782 0.24568 0.25749 Eigenvalues --- 0.28126 0.29050 0.29896 0.30517 0.33930 Eigenvalues --- 0.33979 0.34062 0.34109 0.34170 0.34251 Eigenvalues --- 0.34308 0.34355 0.34459 0.34890 0.36302 Eigenvalues --- 0.36829 0.41165 0.53822 0.58091 RFO step: Lambda=-1.87162101D-04 EMin= 2.78095292D-03 Quartic linear search produced a step of -0.24158. Iteration 1 RMS(Cart)= 0.03634660 RMS(Int)= 0.00043997 Iteration 2 RMS(Cart)= 0.00073740 RMS(Int)= 0.00000846 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05385 0.00076 0.00052 0.00049 0.00101 2.05485 R2 2.05608 0.00072 0.00050 0.00045 0.00095 2.05703 R3 2.05631 0.00083 0.00056 0.00058 0.00113 2.05745 R4 2.85967 0.00083 -0.00008 0.00205 0.00198 2.86165 R5 2.06423 0.00085 0.00017 0.00144 0.00161 2.06584 R6 2.90054 0.00042 -0.00160 0.00421 0.00261 2.90315 R7 2.68507 0.00032 0.00077 -0.00114 -0.00037 2.68470 R8 2.05567 0.00094 0.00039 0.00115 0.00154 2.05721 R9 2.86536 -0.00011 -0.00074 0.00107 0.00033 2.86569 R10 2.75584 0.00078 0.00189 -0.00238 -0.00050 2.75534 R11 2.05963 0.00088 0.00054 0.00073 0.00126 2.06089 R12 2.05979 0.00086 0.00057 0.00063 0.00119 2.06099 R13 2.87949 0.00073 0.00007 0.00158 0.00164 2.88114 R14 2.05292 0.00128 0.00069 0.00126 0.00195 2.05486 R15 2.05615 0.00063 0.00055 0.00015 0.00070 2.05685 R16 2.05833 0.00074 0.00050 0.00049 0.00099 2.05933 R17 2.69332 -0.00103 0.00382 -0.01015 -0.00633 2.68699 R18 1.81443 0.00233 0.00116 0.00075 0.00191 1.81634 R19 2.45578 0.00124 0.00283 -0.00451 -0.00168 2.45410 A1 1.89689 -0.00008 0.00030 -0.00136 -0.00106 1.89583 A2 1.89359 -0.00019 0.00045 -0.00106 -0.00060 1.89299 A3 1.92186 0.00024 -0.00046 0.00218 0.00173 1.92359 A4 1.89721 -0.00011 0.00011 -0.00106 -0.00095 1.89626 A5 1.91527 -0.00020 -0.00084 0.00039 -0.00045 1.91482 A6 1.93829 0.00034 0.00045 0.00079 0.00125 1.93953 A7 1.92265 -0.00017 0.00176 -0.00261 -0.00085 1.92180 A8 1.99869 0.00054 -0.00054 0.00125 0.00074 1.99943 A9 1.84014 -0.00005 -0.00182 0.00183 0.00002 1.84017 A10 1.85999 -0.00006 0.00146 -0.00236 -0.00090 1.85909 A11 1.89404 0.00058 0.00204 0.00188 0.00391 1.89795 A12 1.94705 -0.00083 -0.00277 0.00008 -0.00267 1.94438 A13 1.89323 0.00011 0.00058 -0.00326 -0.00272 1.89051 A14 2.05750 -0.00133 -0.00196 -0.00265 -0.00463 2.05287 A15 1.86695 0.00108 -0.00050 0.00708 0.00660 1.87355 A16 1.93846 0.00032 0.00133 -0.00515 -0.00385 1.93461 A17 1.85462 0.00007 0.00146 0.00332 0.00478 1.85940 A18 1.84080 -0.00010 -0.00070 0.00215 0.00148 1.84228 A19 1.86551 0.00069 0.00065 0.00283 0.00348 1.86899 A20 1.91699 0.00033 -0.00014 -0.00127 -0.00142 1.91557 A21 1.98329 -0.00171 -0.00206 -0.00220 -0.00427 1.97902 A22 1.85684 -0.00027 0.00096 -0.00088 0.00009 1.85693 A23 1.91050 0.00051 0.00105 0.00127 0.00232 1.91282 A24 1.92553 0.00054 -0.00023 0.00042 0.00019 1.92571 A25 1.95022 0.00031 -0.00009 0.00139 0.00130 1.95152 A26 1.92100 -0.00002 -0.00076 0.00164 0.00087 1.92187 A27 1.93591 0.00023 -0.00008 0.00126 0.00118 1.93709 A28 1.89276 -0.00017 0.00038 -0.00162 -0.00124 1.89151 A29 1.87561 -0.00033 0.00044 -0.00268 -0.00225 1.87337 A30 1.88635 -0.00006 0.00015 -0.00018 -0.00002 1.88633 A31 1.89859 -0.00076 -0.00497 0.00785 0.00288 1.90147 A32 1.76993 -0.00017 -0.00583 0.01111 0.00528 1.77520 A33 1.96122 0.00062 -0.00365 0.00921 0.00556 1.96678 D1 -0.90902 -0.00009 -0.00186 -0.00196 -0.00382 -0.91284 D2 -3.00496 -0.00027 -0.00470 0.00218 -0.00253 -3.00749 D3 1.13120 0.00048 0.00040 -0.00003 0.00037 1.13157 D4 1.17828 -0.00017 -0.00230 -0.00203 -0.00433 1.17395 D5 -0.91766 -0.00034 -0.00514 0.00210 -0.00304 -0.92071 D6 -3.06468 0.00040 -0.00004 -0.00011 -0.00014 -3.06483 D7 -3.00687 -0.00023 -0.00242 -0.00259 -0.00501 -3.01188 D8 1.18038 -0.00040 -0.00526 0.00154 -0.00372 1.17665 D9 -0.96664 0.00034 -0.00016 -0.00067 -0.00082 -0.96747 D10 -2.96377 0.00032 -0.01457 -0.02547 -0.04005 -3.00382 D11 -0.74253 -0.00023 -0.01379 -0.03785 -0.05163 -0.79417 D12 1.32548 -0.00037 -0.01629 -0.03131 -0.04760 1.27787 D13 1.18895 0.00023 -0.01754 -0.02125 -0.03878 1.15017 D14 -2.87299 -0.00031 -0.01676 -0.03362 -0.05037 -2.92336 D15 -0.80498 -0.00045 -0.01926 -0.02708 -0.04634 -0.85132 D16 -0.87554 0.00002 -0.01936 -0.02212 -0.04149 -0.91703 D17 1.34570 -0.00052 -0.01858 -0.03450 -0.05308 1.29263 D18 -2.86947 -0.00067 -0.02108 -0.02796 -0.04905 -2.91852 D19 -2.98360 -0.00002 -0.00310 0.00145 -0.00166 -2.98526 D20 -0.92404 0.00004 -0.00101 0.00030 -0.00072 -0.92476 D21 1.11994 -0.00015 0.00041 -0.00138 -0.00096 1.11898 D22 2.99009 0.00055 -0.00671 0.03738 0.03066 3.02075 D23 0.98257 0.00033 -0.00813 0.03753 0.02940 1.01197 D24 -1.18370 0.00062 -0.00622 0.03957 0.03334 -1.15035 D25 -1.09372 -0.00013 -0.00634 0.02566 0.01933 -1.07439 D26 -3.10123 -0.00036 -0.00775 0.02580 0.01806 -3.08317 D27 1.01568 -0.00007 -0.00584 0.02785 0.02201 1.03769 D28 0.90829 0.00005 -0.00436 0.02826 0.02390 0.93219 D29 -1.09923 -0.00017 -0.00578 0.02840 0.02263 -1.07659 D30 3.01769 0.00012 -0.00387 0.03045 0.02658 3.04427 D31 1.24696 0.00057 0.00462 -0.00624 -0.00161 1.24534 D32 -0.77289 -0.00010 0.00349 -0.00742 -0.00394 -0.77684 D33 -2.83210 -0.00045 0.00162 -0.00412 -0.00249 -2.83460 D34 1.14638 -0.00024 -0.00650 -0.00214 -0.00864 1.13774 D35 -3.03279 -0.00026 -0.00660 -0.00216 -0.00876 -3.04155 D36 -0.94607 -0.00019 -0.00695 -0.00052 -0.00747 -0.95354 D37 -3.05285 -0.00012 -0.00629 0.00091 -0.00538 -3.05823 D38 -0.94884 -0.00013 -0.00638 0.00089 -0.00550 -0.95433 D39 1.13788 -0.00006 -0.00673 0.00253 -0.00421 1.13367 D40 -1.01526 0.00017 -0.00463 0.00084 -0.00378 -1.01904 D41 1.08876 0.00015 -0.00472 0.00082 -0.00390 1.08486 D42 -3.10771 0.00022 -0.00507 0.00246 -0.00261 -3.11032 D43 1.86162 -0.00051 0.00748 -0.08444 -0.07696 1.78466 Item Value Threshold Converged? Maximum Force 0.002331 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.134038 0.001800 NO RMS Displacement 0.036460 0.001200 NO Predicted change in Energy=-1.244826D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158103 -0.662147 1.938794 2 1 0 -0.532603 -1.570494 2.404686 3 1 0 0.858296 -0.486635 2.286687 4 1 0 -0.783304 0.170920 2.255825 5 6 0 -0.164223 -0.806420 0.431377 6 1 0 0.358017 -1.721285 0.139213 7 6 0 0.517146 0.345402 -0.323075 8 1 0 0.333107 0.213184 -1.387860 9 6 0 0.188297 1.761115 0.109667 10 1 0 0.849617 2.427546 -0.445206 11 1 0 0.434670 1.890864 1.164150 12 6 0 -1.263151 2.150794 -0.147151 13 1 0 -1.951987 1.562299 0.454172 14 1 0 -1.415432 3.202696 0.087384 15 1 0 -1.529973 1.995255 -1.192218 16 8 0 -1.532572 -0.926144 0.068583 17 8 0 -1.616616 -1.273480 -1.307669 18 1 0 -1.808851 -2.214026 -1.260127 19 8 0 1.955106 0.201408 -0.129452 20 8 0 2.449850 -0.806865 -0.781459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087382 0.000000 3 H 1.088532 1.767279 0.000000 4 H 1.088754 1.765654 1.768667 0.000000 5 C 1.514318 2.147897 2.142425 2.160340 0.000000 6 H 2.150963 2.438915 2.527110 3.059918 1.093193 7 C 2.566548 3.494755 2.760350 2.893500 1.536280 8 H 3.474783 4.279528 3.777283 3.811115 2.143957 9 C 3.055797 4.109309 3.200109 2.842309 2.611513 10 H 4.030528 5.100660 3.994467 3.879995 3.500686 11 H 2.733004 3.802044 2.663090 2.373483 2.858491 12 C 3.672183 4.570947 4.168949 3.150309 3.207405 13 H 3.220292 3.953928 3.931149 2.558849 2.967734 14 H 4.466050 5.378905 4.859830 3.780660 4.213890 15 H 4.329786 5.162076 4.895548 3.971739 3.514358 16 O 2.335925 2.621545 3.290806 2.559097 1.420680 17 O 3.611164 3.878773 4.434378 3.934360 2.313410 18 H 3.919999 3.933675 4.762084 4.370541 2.747242 19 O 3.080425 3.968650 2.741190 3.631717 2.412841 20 O 3.771225 4.430539 3.471183 4.542515 2.881727 6 7 8 9 10 6 H 0.000000 7 C 2.123730 0.000000 8 H 2.464700 1.088631 0.000000 9 C 3.486658 1.516459 2.158621 0.000000 10 H 4.218532 2.112055 2.461459 1.090577 0.000000 11 H 3.755528 2.146414 3.055761 1.090628 1.746492 12 C 4.207515 2.541622 2.800308 1.524633 2.151561 13 H 4.027063 2.860343 3.230301 2.176930 3.067004 14 H 5.233870 3.473825 3.764427 2.156525 2.452540 15 H 4.376058 2.769136 2.585559 2.168451 2.531275 16 O 2.052209 2.443679 2.626795 3.191306 4.145604 17 O 2.488608 2.853619 2.453165 3.804644 4.530313 18 H 2.626074 3.583155 3.239698 4.654748 5.410706 19 O 2.513886 1.458065 2.052952 2.368856 2.505494 20 O 2.461619 2.296341 2.426690 3.535993 3.624256 11 12 13 14 15 11 H 0.000000 12 C 2.160942 0.000000 13 H 2.511604 1.087387 0.000000 14 H 2.510619 1.088437 1.764463 0.000000 15 H 3.069722 1.089749 1.753895 1.763070 0.000000 16 O 3.606361 3.096235 2.552828 4.130544 3.181854 17 O 4.508961 3.632821 3.355324 4.692846 3.271920 18 H 5.268835 4.537417 4.149691 5.595663 4.219055 19 O 2.615223 3.762658 4.178279 4.518327 4.061174 20 O 3.888970 4.789203 5.149358 5.636654 4.884628 16 17 18 19 20 16 O 0.000000 17 O 1.421892 0.000000 18 H 1.870947 0.961166 0.000000 19 O 3.670761 4.039887 4.613038 0.000000 20 O 4.073878 4.126835 4.510627 1.298653 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 6 0 -0.176766 -0.510058 1.989645 2 1 0 -0.537231 -1.389658 2.517629 3 1 0 0.826975 -0.279923 2.342410 4 1 0 -0.830266 0.327345 2.228560 5 6 0 -0.146729 -0.770761 0.498240 6 1 0 0.405479 -1.690623 0.288499 7 6 0 0.520239 0.337677 -0.330419 8 1 0 0.362638 0.118321 -1.385010 9 6 0 0.145155 1.772956 -0.015875 10 1 0 0.800531 2.412548 -0.608127 11 1 0 0.365340 1.990787 1.029848 12 6 0 -1.310164 2.101046 -0.330372 13 1 0 -1.996081 1.541957 0.301568 14 1 0 -1.494983 3.163309 -0.181596 15 1 0 -1.550312 1.857672 -1.365094 16 8 0 -1.503361 -0.956241 0.119455 17 8 0 -1.548694 -1.411327 -1.226880 18 1 0 -1.717171 -2.350348 -1.109851 19 8 0 1.956992 0.249169 -0.098338 20 8 0 2.491897 -0.792419 -0.660005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6636843 1.3222782 1.0748375 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.2019743185 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.1890546143 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.67D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-b131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999730 -0.017005 -0.011661 -0.010732 Ang= -2.66 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) = -497.862330618 A.U. after 15 cycles NFock= 15 Conv=0.96D-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 6 -0.000139355 0.000253256 -0.000263858 2 1 -0.000184126 -0.000332031 0.000130550 3 1 0.000371276 0.000075135 0.000025965 4 1 -0.000163793 0.000390363 0.000162531 5 6 0.000625046 -0.000067575 -0.000013336 6 1 0.000420839 -0.000403807 -0.000057265 7 6 -0.000270094 -0.000388601 -0.000477568 8 1 -0.000056221 -0.000206411 -0.000427711 9 6 0.000024047 -0.000018323 0.000228900 10 1 0.000180901 0.000259429 -0.000210950 11 1 0.000142024 -0.000087685 0.000573875 12 6 0.000050050 -0.000039181 0.000085918 13 1 -0.000230005 0.000036055 0.000090406 14 1 0.000090791 0.000462900 0.000085628 15 1 -0.000176956 -0.000093974 -0.000353174 16 8 -0.000491698 -0.000177561 0.000486148 17 8 0.000465085 0.001553101 -0.000754546 18 1 -0.000337758 -0.001562283 0.000222602 19 8 -0.000579342 0.002058496 0.001671741 20 8 0.000259287 -0.001711304 -0.001205856 ------------------------------------------------------------------- Cartesian Forces: Max 0.002058496 RMS 0.000594933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002032556 RMS 0.000394764 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= -7.83D-05 DEPred=-1.24D-04 R= 6.29D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.2892D+00 5.3879D-01 Trust test= 6.29D-01 RLast= 1.80D-01 DXMaxT set to 7.67D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00283 0.00300 0.00434 0.00442 0.00546 Eigenvalues --- 0.00675 0.01240 0.03462 0.03931 0.04155 Eigenvalues --- 0.04784 0.04804 0.05286 0.05414 0.05547 Eigenvalues --- 0.05625 0.05754 0.07608 0.08125 0.08457 Eigenvalues --- 0.12246 0.15154 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16027 0.16167 0.17110 0.17519 Eigenvalues --- 0.19515 0.20116 0.23699 0.25235 0.26636 Eigenvalues --- 0.28165 0.28967 0.29956 0.30119 0.33941 Eigenvalues --- 0.33974 0.34069 0.34113 0.34182 0.34249 Eigenvalues --- 0.34310 0.34391 0.34486 0.34919 0.35857 Eigenvalues --- 0.36486 0.40930 0.53149 0.59918 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.63455820D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70605 0.29395 Iteration 1 RMS(Cart)= 0.01922601 RMS(Int)= 0.00007335 Iteration 2 RMS(Cart)= 0.00014021 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05485 0.00040 -0.00030 0.00142 0.00112 2.05598 R2 2.05703 0.00037 -0.00028 0.00133 0.00105 2.05808 R3 2.05745 0.00044 -0.00033 0.00154 0.00121 2.05866 R4 2.86165 0.00009 -0.00058 0.00126 0.00068 2.86233 R5 2.06584 0.00055 -0.00047 0.00183 0.00136 2.06719 R6 2.90315 -0.00008 -0.00077 0.00075 -0.00001 2.90314 R7 2.68470 0.00038 0.00011 0.00088 0.00098 2.68568 R8 2.05721 0.00045 -0.00045 0.00167 0.00121 2.05843 R9 2.86569 0.00061 -0.00010 0.00140 0.00130 2.86700 R10 2.75534 -0.00029 0.00015 0.00018 0.00032 2.75567 R11 2.06089 0.00038 -0.00037 0.00151 0.00114 2.06203 R12 2.06099 0.00058 -0.00035 0.00182 0.00147 2.06246 R13 2.88114 0.00036 -0.00048 0.00173 0.00124 2.88238 R14 2.05486 0.00018 -0.00057 0.00148 0.00091 2.05577 R15 2.05685 0.00045 -0.00021 0.00140 0.00120 2.05804 R16 2.05933 0.00040 -0.00029 0.00141 0.00112 2.06044 R17 2.68699 0.00051 0.00186 -0.00024 0.00162 2.68860 R18 1.81634 0.00161 -0.00056 0.00327 0.00271 1.81905 R19 2.45410 0.00203 0.00050 0.00253 0.00302 2.45712 A1 1.89583 0.00009 0.00031 -0.00010 0.00022 1.89604 A2 1.89299 0.00001 0.00018 0.00010 0.00027 1.89326 A3 1.92359 -0.00003 -0.00051 0.00060 0.00009 1.92368 A4 1.89626 -0.00001 0.00028 -0.00063 -0.00035 1.89591 A5 1.91482 -0.00015 0.00013 -0.00112 -0.00098 1.91384 A6 1.93953 0.00009 -0.00037 0.00112 0.00075 1.94028 A7 1.92180 0.00018 0.00025 0.00087 0.00112 1.92292 A8 1.99943 -0.00047 -0.00022 -0.00137 -0.00159 1.99784 A9 1.84017 0.00011 -0.00001 -0.00044 -0.00045 1.83971 A10 1.85909 0.00008 0.00026 0.00025 0.00051 1.85961 A11 1.89795 -0.00010 -0.00115 0.00249 0.00134 1.89930 A12 1.94438 0.00020 0.00079 -0.00155 -0.00077 1.94361 A13 1.89051 -0.00011 0.00080 0.00025 0.00106 1.89157 A14 2.05287 0.00043 0.00136 -0.00144 -0.00008 2.05279 A15 1.87355 -0.00034 -0.00194 -0.00035 -0.00229 1.87126 A16 1.93461 0.00013 0.00113 0.00173 0.00287 1.93748 A17 1.85940 0.00013 -0.00140 0.00225 0.00085 1.86025 A18 1.84228 -0.00028 -0.00043 -0.00219 -0.00263 1.83965 A19 1.86899 -0.00026 -0.00102 0.00067 -0.00036 1.86864 A20 1.91557 -0.00036 0.00042 -0.00128 -0.00086 1.91471 A21 1.97902 0.00090 0.00125 0.00025 0.00150 1.98053 A22 1.85693 0.00017 -0.00003 0.00019 0.00017 1.85709 A23 1.91282 -0.00035 -0.00068 -0.00022 -0.00091 1.91192 A24 1.92571 -0.00015 -0.00006 0.00040 0.00035 1.92606 A25 1.95152 0.00026 -0.00038 0.00170 0.00132 1.95284 A26 1.92187 -0.00028 -0.00026 -0.00112 -0.00137 1.92050 A27 1.93709 0.00010 -0.00035 0.00096 0.00062 1.93770 A28 1.89151 -0.00001 0.00037 -0.00062 -0.00025 1.89126 A29 1.87337 -0.00012 0.00066 -0.00095 -0.00029 1.87308 A30 1.88633 0.00005 0.00001 -0.00006 -0.00005 1.88628 A31 1.90147 -0.00037 -0.00085 -0.00109 -0.00194 1.89953 A32 1.77520 -0.00026 -0.00155 -0.00047 -0.00202 1.77318 A33 1.96678 -0.00138 -0.00163 -0.00187 -0.00350 1.96328 D1 -0.91284 -0.00005 0.00112 -0.00600 -0.00488 -0.91772 D2 -3.00749 0.00003 0.00074 -0.00602 -0.00528 -3.01277 D3 1.13157 -0.00001 -0.00011 -0.00288 -0.00299 1.12858 D4 1.17395 -0.00005 0.00127 -0.00645 -0.00517 1.16877 D5 -0.92071 0.00003 0.00089 -0.00647 -0.00557 -0.92628 D6 -3.06483 -0.00001 0.00004 -0.00333 -0.00329 -3.06811 D7 -3.01188 -0.00010 0.00147 -0.00725 -0.00578 -3.01765 D8 1.17665 -0.00002 0.00109 -0.00727 -0.00617 1.17048 D9 -0.96747 -0.00006 0.00024 -0.00413 -0.00389 -0.97135 D10 -3.00382 -0.00002 0.01177 0.01072 0.02249 -2.98133 D11 -0.79417 0.00040 0.01518 0.01218 0.02736 -0.76681 D12 1.27787 0.00005 0.01399 0.00815 0.02214 1.30001 D13 1.15017 -0.00001 0.01140 0.01031 0.02171 1.17188 D14 -2.92336 0.00041 0.01481 0.01177 0.02658 -2.89679 D15 -0.85132 0.00006 0.01362 0.00774 0.02136 -0.82996 D16 -0.91703 -0.00006 0.01220 0.00800 0.02020 -0.89683 D17 1.29263 0.00036 0.01560 0.00947 0.02507 1.31769 D18 -2.91852 0.00002 0.01442 0.00543 0.01985 -2.89867 D19 -2.98526 -0.00022 0.00049 -0.00329 -0.00281 -2.98807 D20 -0.92476 0.00000 0.00021 -0.00129 -0.00108 -0.92584 D21 1.11898 0.00017 0.00028 -0.00036 -0.00008 1.11891 D22 3.02075 -0.00030 -0.00901 0.00221 -0.00681 3.01394 D23 1.01197 -0.00018 -0.00864 0.00227 -0.00637 1.00559 D24 -1.15035 -0.00036 -0.00980 0.00254 -0.00726 -1.15761 D25 -1.07439 0.00002 -0.00568 0.00293 -0.00276 -1.07715 D26 -3.08317 0.00014 -0.00531 0.00299 -0.00233 -3.08549 D27 1.03769 -0.00004 -0.00647 0.00326 -0.00321 1.03448 D28 0.93219 0.00009 -0.00702 0.00520 -0.00182 0.93036 D29 -1.07659 0.00021 -0.00665 0.00526 -0.00139 -1.07798 D30 3.04427 0.00003 -0.00781 0.00554 -0.00228 3.04199 D31 1.24534 -0.00014 0.00047 -0.00012 0.00035 1.24569 D32 -0.77684 0.00009 0.00116 -0.00134 -0.00018 -0.77702 D33 -2.83460 0.00001 0.00073 -0.00333 -0.00260 -2.83719 D34 1.13774 0.00010 0.00254 0.00409 0.00663 1.14437 D35 -3.04155 0.00007 0.00258 0.00367 0.00625 -3.03530 D36 -0.95354 0.00001 0.00220 0.00349 0.00569 -0.94785 D37 -3.05823 0.00012 0.00158 0.00494 0.00653 -3.05171 D38 -0.95433 0.00009 0.00162 0.00453 0.00614 -0.94819 D39 1.13367 0.00003 0.00124 0.00435 0.00558 1.13926 D40 -1.01904 0.00003 0.00111 0.00528 0.00639 -1.01265 D41 1.08486 0.00000 0.00115 0.00486 0.00601 1.09087 D42 -3.11032 -0.00006 0.00077 0.00468 0.00545 -3.10487 D43 1.78466 0.00003 0.02262 -0.02965 -0.00703 1.77763 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.061792 0.001800 NO RMS Displacement 0.019225 0.001200 NO Predicted change in Energy=-3.524852D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171149 -0.650245 1.935820 2 1 0 -0.545070 -1.556413 2.407768 3 1 0 0.842469 -0.466569 2.289306 4 1 0 -0.802461 0.183569 2.240743 5 6 0 -0.164467 -0.809005 0.429499 6 1 0 0.369044 -1.721780 0.148700 7 6 0 0.511249 0.343603 -0.328814 8 1 0 0.318412 0.214248 -1.393050 9 6 0 0.192028 1.759243 0.113684 10 1 0 0.853960 2.425375 -0.442001 11 1 0 0.446167 1.881364 1.168040 12 6 0 -1.258961 2.160095 -0.132201 13 1 0 -1.949025 1.577602 0.474404 14 1 0 -1.400093 3.213860 0.103885 15 1 0 -1.535526 2.007207 -1.175741 16 8 0 -1.529651 -0.943125 0.057886 17 8 0 -1.598313 -1.300831 -1.317447 18 1 0 -1.776152 -2.245299 -1.263086 19 8 0 1.950349 0.195718 -0.145585 20 8 0 2.434484 -0.814629 -0.805488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087976 0.000000 3 H 1.089087 1.768348 0.000000 4 H 1.089394 1.766829 1.769416 0.000000 5 C 1.514679 2.148726 2.142444 2.161677 0.000000 6 H 2.152625 2.442609 2.526239 3.062585 1.093910 7 C 2.565534 3.494960 2.760550 2.890341 1.536273 8 H 3.473959 4.281011 3.781255 3.802861 2.145204 9 C 3.042647 4.098744 3.179723 2.827744 2.612034 10 H 4.020487 5.092455 3.977878 3.868661 3.501131 11 H 2.716543 3.786527 2.631935 2.364798 2.855942 12 C 3.654867 4.557797 4.144764 3.121844 3.213873 13 H 3.203105 3.940943 3.907037 2.525449 2.980362 14 H 4.449448 5.366045 4.832257 3.755794 4.220929 15 H 4.313396 5.149944 4.876575 3.941498 3.519609 16 O 2.336224 2.620585 3.291397 2.561857 1.421201 17 O 3.611621 3.879674 4.434194 3.936692 2.312926 18 H 3.918320 3.932594 4.758208 4.373133 2.743230 19 O 3.090089 3.977020 2.755852 3.643168 2.410941 20 O 3.785645 4.444434 3.497629 4.555627 2.877458 6 7 8 9 10 6 H 0.000000 7 C 2.124629 0.000000 8 H 2.475431 1.089274 0.000000 9 C 3.485697 1.517149 2.161765 0.000000 10 H 4.216985 2.112826 2.465844 1.091179 0.000000 11 H 3.745351 2.146978 3.058558 1.091406 1.747706 12 C 4.218799 2.544001 2.804312 1.525290 2.151926 13 H 4.045423 2.867204 3.238423 2.178811 3.068426 14 H 5.243319 3.475461 3.767193 2.156584 2.449582 15 H 4.391682 2.770226 2.588245 2.169919 2.534340 16 O 2.054165 2.443456 2.619172 3.204697 4.156714 17 O 2.489433 2.851633 2.444384 3.823285 4.545839 18 H 2.620892 3.578754 3.233181 4.669645 5.422809 19 O 2.502784 1.458236 2.054198 2.367176 2.502259 20 O 2.449375 2.295114 2.425195 3.535293 3.623230 11 12 13 14 15 11 H 0.000000 12 C 2.162355 0.000000 13 H 2.512040 1.087867 0.000000 14 H 2.513294 1.089070 1.765205 0.000000 15 H 3.071848 1.090339 1.754571 1.764028 0.000000 16 O 3.621331 3.120798 2.589097 4.159257 3.197863 17 O 4.525915 3.673960 3.408681 4.737289 3.311667 18 H 5.280002 4.577541 4.202776 5.640252 4.260204 19 O 2.613346 3.762795 4.183193 4.516290 4.061285 20 O 3.888006 4.789972 5.155195 5.635570 4.884754 16 17 18 19 20 16 O 0.000000 17 O 1.422748 0.000000 18 H 1.871199 0.962602 0.000000 19 O 3.667255 4.025657 4.592840 0.000000 20 O 4.059100 4.094135 4.470533 1.300253 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 6 0 -0.217997 -0.449143 1.998057 2 1 0 -0.586778 -1.313535 2.546253 3 1 0 0.777925 -0.203806 2.364199 4 1 0 -0.879182 0.393533 2.196825 5 6 0 -0.154544 -0.757017 0.516355 6 1 0 0.409944 -1.678473 0.346321 7 6 0 0.520016 0.332115 -0.331522 8 1 0 0.367873 0.092159 -1.383088 9 6 0 0.152047 1.775658 -0.044253 10 1 0 0.817201 2.400739 -0.642179 11 1 0 0.365956 2.009092 1.000217 12 6 0 -1.298455 2.110622 -0.376447 13 1 0 -1.995484 1.573047 0.262786 14 1 0 -1.472676 3.178467 -0.252236 15 1 0 -1.534424 1.847057 -1.407801 16 8 0 -1.502249 -0.964377 0.115725 17 8 0 -1.513981 -1.459114 -1.218182 18 1 0 -1.671252 -2.397922 -1.074978 19 8 0 1.954867 0.242199 -0.087455 20 8 0 2.485675 -0.815429 -0.626272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6482053 1.3310932 1.0747609 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.9986853634 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.9857679589 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.66D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-b131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.010959 0.006159 0.000353 Ang= 1.44 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) = -497.862362621 A.U. after 15 cycles NFock= 15 Conv=0.46D-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 6 -0.000037803 -0.000026975 -0.000038059 2 1 -0.000015036 -0.000009115 -0.000011789 3 1 0.000053038 -0.000024762 -0.000003437 4 1 0.000052886 -0.000046277 0.000004664 5 6 0.000080242 0.000231693 0.000238721 6 1 0.000012072 -0.000028666 0.000028008 7 6 0.000028353 -0.000101943 -0.000112022 8 1 0.000035082 -0.000044965 0.000077655 9 6 -0.000081968 0.000068278 0.000000893 10 1 -0.000063213 -0.000001529 -0.000014472 11 1 0.000010016 -0.000041459 -0.000021125 12 6 0.000144693 -0.000047957 -0.000022356 13 1 -0.000044553 0.000029339 -0.000006325 14 1 0.000012079 0.000027275 0.000027839 15 1 -0.000001758 -0.000020371 0.000011130 16 8 -0.000027043 0.000036106 -0.000054197 17 8 -0.000046324 0.000069742 -0.000048726 18 1 -0.000077736 -0.000188051 -0.000092771 19 8 -0.000197869 0.000668488 0.000406989 20 8 0.000164841 -0.000548853 -0.000370619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000668488 RMS 0.000152361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000675087 RMS 0.000095703 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= -3.20D-05 DEPred=-3.52D-05 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 7.55D-02 DXNew= 1.2892D+00 2.2637D-01 Trust test= 9.08D-01 RLast= 7.55D-02 DXMaxT set to 7.67D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00281 0.00346 0.00427 0.00490 0.00547 Eigenvalues --- 0.00674 0.01244 0.03457 0.03961 0.04138 Eigenvalues --- 0.04793 0.04835 0.05363 0.05404 0.05553 Eigenvalues --- 0.05628 0.05759 0.07625 0.08121 0.08473 Eigenvalues --- 0.12194 0.15138 0.15959 0.16000 0.16000 Eigenvalues --- 0.16006 0.16046 0.16167 0.17089 0.17414 Eigenvalues --- 0.19568 0.20174 0.23869 0.25372 0.25804 Eigenvalues --- 0.28239 0.29099 0.30017 0.30682 0.33882 Eigenvalues --- 0.33983 0.34068 0.34121 0.34125 0.34216 Eigenvalues --- 0.34311 0.34385 0.34537 0.35142 0.36157 Eigenvalues --- 0.37290 0.41084 0.51365 0.57383 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.60234447D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95569 0.02720 0.01711 Iteration 1 RMS(Cart)= 0.00513952 RMS(Int)= 0.00001610 Iteration 2 RMS(Cart)= 0.00001642 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05598 0.00001 -0.00007 0.00017 0.00011 2.05608 R2 2.05808 0.00004 -0.00006 0.00026 0.00020 2.05827 R3 2.05866 -0.00006 -0.00007 0.00000 -0.00008 2.05858 R4 2.86233 -0.00006 -0.00006 -0.00012 -0.00018 2.86215 R5 2.06719 0.00002 -0.00009 0.00025 0.00016 2.06735 R6 2.90314 0.00000 -0.00004 -0.00005 -0.00010 2.90304 R7 2.68568 0.00020 -0.00004 0.00058 0.00054 2.68622 R8 2.05843 -0.00008 -0.00008 -0.00004 -0.00012 2.05831 R9 2.86700 0.00001 -0.00006 0.00015 0.00009 2.86709 R10 2.75567 -0.00004 -0.00001 -0.00007 -0.00008 2.75559 R11 2.06203 -0.00003 -0.00007 0.00007 0.00000 2.06203 R12 2.06246 -0.00002 -0.00009 0.00014 0.00006 2.06252 R13 2.88238 -0.00011 -0.00008 -0.00021 -0.00029 2.88209 R14 2.05577 0.00001 -0.00007 0.00016 0.00009 2.05586 R15 2.05804 0.00003 -0.00007 0.00024 0.00018 2.05822 R16 2.06044 -0.00001 -0.00007 0.00013 0.00007 2.06051 R17 2.68860 0.00017 0.00004 0.00061 0.00065 2.68925 R18 1.81905 0.00019 -0.00015 0.00072 0.00057 1.81962 R19 2.45712 0.00068 -0.00011 0.00144 0.00134 2.45846 A1 1.89604 0.00001 0.00001 -0.00001 -0.00001 1.89604 A2 1.89326 0.00000 0.00000 0.00007 0.00007 1.89333 A3 1.92368 -0.00003 -0.00003 -0.00019 -0.00023 1.92346 A4 1.89591 0.00000 0.00003 0.00006 0.00009 1.89600 A5 1.91384 -0.00003 0.00005 -0.00039 -0.00034 1.91350 A6 1.94028 0.00005 -0.00005 0.00046 0.00041 1.94069 A7 1.92292 -0.00010 -0.00003 -0.00075 -0.00079 1.92213 A8 1.99784 0.00012 0.00006 0.00052 0.00058 1.99842 A9 1.83971 0.00005 0.00002 0.00050 0.00052 1.84023 A10 1.85961 0.00000 -0.00001 -0.00004 -0.00005 1.85955 A11 1.89930 0.00001 -0.00013 0.00002 -0.00011 1.89919 A12 1.94361 -0.00008 0.00008 -0.00027 -0.00019 1.94342 A13 1.89157 -0.00005 0.00000 -0.00027 -0.00027 1.89130 A14 2.05279 0.00003 0.00008 0.00011 0.00019 2.05299 A15 1.87126 0.00004 -0.00001 0.00004 0.00002 1.87128 A16 1.93748 0.00002 -0.00006 0.00054 0.00048 1.93795 A17 1.86025 0.00000 -0.00012 0.00007 -0.00005 1.86020 A18 1.83965 -0.00005 0.00009 -0.00051 -0.00042 1.83923 A19 1.86864 0.00000 -0.00004 -0.00006 -0.00010 1.86853 A20 1.91471 -0.00005 0.00006 -0.00033 -0.00027 1.91444 A21 1.98053 0.00008 0.00001 0.00043 0.00044 1.98096 A22 1.85709 0.00003 -0.00001 0.00026 0.00025 1.85734 A23 1.91192 -0.00007 0.00000 -0.00064 -0.00064 1.91127 A24 1.92606 0.00001 -0.00002 0.00032 0.00030 1.92636 A25 1.95284 0.00008 -0.00008 0.00065 0.00057 1.95341 A26 1.92050 -0.00004 0.00005 -0.00047 -0.00042 1.92008 A27 1.93770 -0.00001 -0.00005 0.00005 0.00000 1.93770 A28 1.89126 -0.00002 0.00003 -0.00021 -0.00018 1.89108 A29 1.87308 -0.00003 0.00005 -0.00015 -0.00010 1.87297 A30 1.88628 0.00002 0.00000 0.00013 0.00013 1.88641 A31 1.89953 0.00029 0.00004 0.00070 0.00074 1.90027 A32 1.77318 0.00019 0.00000 0.00074 0.00074 1.77392 A33 1.96328 -0.00023 0.00006 -0.00139 -0.00133 1.96195 D1 -0.91772 0.00001 0.00028 -0.00308 -0.00280 -0.92052 D2 -3.01277 -0.00001 0.00028 -0.00283 -0.00255 -3.01532 D3 1.12858 -0.00001 0.00013 -0.00316 -0.00304 1.12554 D4 1.16877 -0.00001 0.00030 -0.00346 -0.00316 1.16561 D5 -0.92628 -0.00003 0.00030 -0.00321 -0.00291 -0.92919 D6 -3.06811 -0.00003 0.00015 -0.00354 -0.00340 -3.07151 D7 -3.01765 0.00000 0.00034 -0.00335 -0.00301 -3.02066 D8 1.17048 -0.00002 0.00034 -0.00309 -0.00276 1.16773 D9 -0.97135 -0.00001 0.00019 -0.00343 -0.00324 -0.97460 D10 -2.98133 -0.00007 -0.00031 -0.00532 -0.00563 -2.98696 D11 -0.76681 -0.00005 -0.00033 -0.00472 -0.00505 -0.77186 D12 1.30001 -0.00006 -0.00017 -0.00529 -0.00545 1.29456 D13 1.17188 -0.00002 -0.00030 -0.00466 -0.00496 1.16692 D14 -2.89679 0.00000 -0.00032 -0.00407 -0.00438 -2.90117 D15 -0.82996 -0.00002 -0.00015 -0.00463 -0.00478 -0.83474 D16 -0.89683 0.00001 -0.00019 -0.00451 -0.00469 -0.90152 D17 1.31769 0.00003 -0.00020 -0.00391 -0.00411 1.31358 D18 -2.89867 0.00001 -0.00004 -0.00447 -0.00452 -2.90318 D19 -2.98807 0.00008 0.00015 0.00116 0.00131 -2.98676 D20 -0.92584 0.00000 0.00006 0.00055 0.00061 -0.92523 D21 1.11891 -0.00004 0.00002 0.00035 0.00037 1.11928 D22 3.01394 0.00003 -0.00022 -0.00003 -0.00025 3.01369 D23 1.00559 0.00003 -0.00022 -0.00014 -0.00036 1.00524 D24 -1.15761 0.00000 -0.00025 -0.00061 -0.00086 -1.15848 D25 -1.07715 0.00001 -0.00021 0.00018 -0.00003 -1.07717 D26 -3.08549 0.00001 -0.00021 0.00008 -0.00013 -3.08562 D27 1.03448 -0.00002 -0.00023 -0.00040 -0.00063 1.03385 D28 0.93036 -0.00001 -0.00033 0.00024 -0.00009 0.93028 D29 -1.07798 -0.00001 -0.00033 0.00014 -0.00019 -1.07817 D30 3.04199 -0.00004 -0.00035 -0.00034 -0.00069 3.04130 D31 1.24569 -0.00003 0.00001 -0.00102 -0.00100 1.24469 D32 -0.77702 0.00001 0.00008 -0.00076 -0.00068 -0.77770 D33 -2.83719 0.00001 0.00016 -0.00116 -0.00100 -2.83820 D34 1.14437 0.00001 -0.00015 0.00222 0.00208 1.14645 D35 -3.03530 0.00000 -0.00013 0.00206 0.00194 -3.03336 D36 -0.94785 0.00000 -0.00012 0.00195 0.00183 -0.94602 D37 -3.05171 0.00001 -0.00020 0.00198 0.00178 -3.04993 D38 -0.94819 0.00000 -0.00018 0.00182 0.00164 -0.94655 D39 1.13926 0.00000 -0.00018 0.00171 0.00153 1.14079 D40 -1.01265 0.00001 -0.00022 0.00210 0.00188 -1.01077 D41 1.09087 0.00000 -0.00020 0.00194 0.00174 1.09261 D42 -3.10487 0.00000 -0.00020 0.00183 0.00163 -3.10324 D43 1.77763 0.00007 0.00163 0.01056 0.01219 1.78982 Item Value Threshold Converged? Maximum Force 0.000675 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.026824 0.001800 NO RMS Displacement 0.005142 0.001200 NO Predicted change in Energy=-2.398501D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167193 -0.653530 1.936587 2 1 0 -0.543670 -1.559628 2.406764 3 1 0 0.847798 -0.474536 2.288859 4 1 0 -0.794921 0.181775 2.244665 5 6 0 -0.163072 -0.808850 0.429995 6 1 0 0.369557 -1.721582 0.147057 7 6 0 0.512295 0.344420 -0.327519 8 1 0 0.322050 0.213734 -1.391996 9 6 0 0.190220 1.759914 0.113537 10 1 0 0.852494 2.426541 -0.441144 11 1 0 0.441937 1.882640 1.168435 12 6 0 -1.260296 2.159536 -0.136161 13 1 0 -1.951834 1.578412 0.470161 14 1 0 -1.401959 3.213867 0.097505 15 1 0 -1.534625 2.004376 -1.179993 16 8 0 -1.529007 -0.941610 0.059559 17 8 0 -1.600392 -1.297916 -1.316356 18 1 0 -1.790347 -2.240405 -1.263342 19 8 0 1.951206 0.199183 -0.141040 20 8 0 2.437051 -0.812356 -0.799250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088033 0.000000 3 H 1.089192 1.768476 0.000000 4 H 1.089352 1.766887 1.769525 0.000000 5 C 1.514583 2.148520 2.142195 2.161851 0.000000 6 H 2.152035 2.442640 2.524115 3.062472 1.093996 7 C 2.565888 3.495249 2.762007 2.889878 1.536222 8 H 3.474330 4.280754 3.781377 3.804464 2.144917 9 C 3.045647 4.100835 3.187036 2.828910 2.612185 10 H 4.022462 5.094055 3.983614 3.868658 3.501144 11 H 2.719054 3.788679 2.641278 2.362421 2.855775 12 C 3.661216 4.562039 4.154890 3.129927 3.214926 13 H 3.211996 3.947234 3.919208 2.537304 2.983338 14 H 4.456862 5.371740 4.844352 3.764621 4.222279 15 H 4.318265 5.152567 4.884043 3.949345 3.519583 16 O 2.336828 2.619582 3.291981 2.564287 1.421487 17 O 3.612607 3.879017 4.434993 3.939434 2.314047 18 H 3.923308 3.935395 4.764056 4.377664 2.750411 19 O 3.087275 3.976070 2.752420 3.637734 2.410889 20 O 3.780492 4.440905 3.489451 4.549655 2.876056 6 7 8 9 10 6 H 0.000000 7 C 2.124608 0.000000 8 H 2.473132 1.089212 0.000000 9 C 3.486273 1.517197 2.162101 0.000000 10 H 4.217361 2.112788 2.466173 1.091178 0.000000 11 H 3.746848 2.146846 3.058664 1.091436 1.747892 12 C 4.218970 2.544277 2.804833 1.525137 2.151322 13 H 4.047618 2.868965 3.240451 2.179109 3.068233 14 H 5.243984 3.475448 3.767176 2.156216 2.447975 15 H 4.389731 2.769847 2.588163 2.169809 2.534257 16 O 2.054399 2.443484 2.620732 3.202637 4.155320 17 O 2.490335 2.852808 2.446750 3.821153 4.544692 18 H 2.631270 3.585979 3.240612 4.671295 5.425956 19 O 2.504786 1.458196 2.054082 2.366805 2.501671 20 O 2.448820 2.294635 2.424343 3.535252 3.623467 11 12 13 14 15 11 H 0.000000 12 C 2.162462 0.000000 13 H 2.512027 1.087913 0.000000 14 H 2.513763 1.089165 1.765204 0.000000 15 H 3.071927 1.090375 1.754570 1.764219 0.000000 16 O 3.618095 3.118913 2.588028 4.157591 3.196147 17 O 4.523409 3.669128 3.404176 4.732289 3.305761 18 H 5.281679 4.572852 4.196960 5.634876 4.253294 19 O 2.612785 3.762547 4.184443 4.515411 4.060686 20 O 3.887836 4.789803 5.156500 5.634948 4.883970 16 17 18 19 20 16 O 0.000000 17 O 1.423092 0.000000 18 H 1.872227 0.962901 0.000000 19 O 3.667905 4.029457 4.605472 0.000000 20 O 4.060034 4.099282 4.486156 1.300960 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 6 0 -0.206960 -0.462163 1.996882 2 1 0 -0.577538 -1.328626 2.540694 3 1 0 0.792405 -0.225050 2.359353 4 1 0 -0.862365 0.382615 2.205408 5 6 0 -0.152763 -0.759863 0.512834 6 1 0 0.408558 -1.681692 0.334011 7 6 0 0.519875 0.332763 -0.331977 8 1 0 0.365618 0.096728 -1.384058 9 6 0 0.152867 1.775239 -0.037945 10 1 0 0.816980 2.402536 -0.634704 11 1 0 0.369025 2.003985 1.007131 12 6 0 -1.297766 2.112749 -0.366265 13 1 0 -1.994624 1.574716 0.272846 14 1 0 -1.470033 3.180626 -0.238818 15 1 0 -1.536139 1.852210 -1.397874 16 8 0 -1.503285 -0.961509 0.117798 17 8 0 -1.524108 -1.448693 -1.219142 18 1 0 -1.694578 -2.386346 -1.081569 19 8 0 1.955203 0.242103 -0.091257 20 8 0 2.483587 -0.814907 -0.635349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6495652 1.3297665 1.0745350 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.9485001372 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.9355916582 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.67D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-b131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002282 -0.001782 0.000692 Ang= -0.34 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) = -497.862364904 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049233 0.000031312 -0.000023558 2 1 0.000002607 0.000022116 -0.000024719 3 1 -0.000020858 -0.000012799 -0.000025446 4 1 0.000023996 -0.000027202 0.000020006 5 6 0.000011831 -0.000060828 -0.000012606 6 1 -0.000036576 0.000037121 0.000002531 7 6 0.000062407 0.000006470 0.000047869 8 1 0.000010223 0.000011119 0.000032067 9 6 -0.000081854 0.000011530 -0.000017809 10 1 -0.000017055 -0.000019855 0.000012193 11 1 0.000001417 -0.000017200 -0.000041129 12 6 0.000013643 0.000025615 0.000018478 13 1 0.000018842 0.000016155 -0.000012174 14 1 -0.000006863 -0.000020888 -0.000005976 15 1 0.000008948 -0.000000549 0.000029295 16 8 -0.000034382 -0.000039021 -0.000017202 17 8 0.000040089 -0.000062507 0.000024480 18 1 0.000047807 0.000146529 0.000070819 19 8 -0.000104072 0.000017454 -0.000033865 20 8 0.000109083 -0.000064572 -0.000043256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146529 RMS 0.000041577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207192 RMS 0.000044697 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.28D-06 DEPred=-2.40D-06 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 1.2892D+00 6.6219D-02 Trust test= 9.52D-01 RLast= 2.21D-02 DXMaxT set to 7.67D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00269 0.00349 0.00412 0.00505 0.00564 Eigenvalues --- 0.00691 0.01248 0.03451 0.03953 0.04228 Eigenvalues --- 0.04802 0.04834 0.05369 0.05402 0.05554 Eigenvalues --- 0.05634 0.05735 0.07628 0.08139 0.08475 Eigenvalues --- 0.12087 0.15104 0.15726 0.16000 0.16001 Eigenvalues --- 0.16013 0.16084 0.16199 0.16903 0.17340 Eigenvalues --- 0.19683 0.19773 0.24046 0.25419 0.27938 Eigenvalues --- 0.28878 0.29442 0.29929 0.31194 0.33921 Eigenvalues --- 0.33987 0.34072 0.34095 0.34156 0.34224 Eigenvalues --- 0.34309 0.34390 0.34566 0.35596 0.36180 Eigenvalues --- 0.37787 0.42474 0.51233 0.55273 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.37857506D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83234 0.18182 -0.00385 -0.01031 Iteration 1 RMS(Cart)= 0.00157931 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05608 -0.00003 0.00001 -0.00006 -0.00005 2.05604 R2 2.05827 -0.00003 -0.00001 -0.00003 -0.00004 2.05824 R3 2.05858 -0.00003 0.00004 -0.00012 -0.00007 2.05850 R4 2.86215 -0.00005 0.00006 -0.00021 -0.00015 2.86200 R5 2.06735 -0.00005 0.00001 -0.00008 -0.00008 2.06728 R6 2.90304 -0.00001 0.00004 -0.00004 0.00001 2.90305 R7 2.68622 -0.00008 -0.00008 0.00000 -0.00008 2.68614 R8 2.05831 -0.00003 0.00005 -0.00014 -0.00009 2.05822 R9 2.86709 0.00000 0.00001 0.00006 0.00006 2.86715 R10 2.75559 0.00000 0.00001 -0.00006 -0.00004 2.75555 R11 2.06203 -0.00003 0.00003 -0.00009 -0.00006 2.06196 R12 2.06252 -0.00004 0.00002 -0.00010 -0.00008 2.06243 R13 2.88209 -0.00003 0.00008 -0.00019 -0.00011 2.88198 R14 2.05586 -0.00003 0.00002 -0.00007 -0.00005 2.05581 R15 2.05822 -0.00002 -0.00001 -0.00001 -0.00002 2.05821 R16 2.06051 -0.00003 0.00001 -0.00007 -0.00005 2.06046 R17 2.68925 -0.00012 -0.00015 -0.00008 -0.00024 2.68902 R18 1.81962 -0.00015 -0.00004 -0.00009 -0.00013 1.81949 R19 2.45846 0.00011 -0.00020 0.00053 0.00033 2.45879 A1 1.89604 0.00002 -0.00001 0.00001 0.00000 1.89604 A2 1.89333 -0.00001 -0.00001 -0.00002 -0.00003 1.89330 A3 1.92346 -0.00002 0.00006 -0.00022 -0.00016 1.92329 A4 1.89600 0.00000 -0.00003 0.00006 0.00003 1.89603 A5 1.91350 -0.00003 0.00004 -0.00024 -0.00020 1.91330 A6 1.94069 0.00005 -0.00004 0.00042 0.00037 1.94106 A7 1.92213 0.00000 0.00014 -0.00014 0.00000 1.92212 A8 1.99842 0.00004 -0.00011 0.00039 0.00028 1.99870 A9 1.84023 -0.00001 -0.00009 0.00013 0.00004 1.84027 A10 1.85955 0.00000 0.00001 0.00003 0.00004 1.85959 A11 1.89919 0.00000 0.00008 -0.00024 -0.00017 1.89902 A12 1.94342 -0.00003 -0.00001 -0.00020 -0.00021 1.94321 A13 1.89130 0.00001 0.00003 -0.00017 -0.00014 1.89116 A14 2.05299 -0.00005 -0.00008 -0.00002 -0.00011 2.05288 A15 1.87128 0.00005 0.00003 0.00036 0.00039 1.87167 A16 1.93795 0.00001 -0.00008 -0.00003 -0.00011 1.93784 A17 1.86020 -0.00002 0.00007 -0.00023 -0.00016 1.86004 A18 1.83923 0.00001 0.00005 0.00009 0.00014 1.83937 A19 1.86853 -0.00002 0.00005 -0.00012 -0.00008 1.86846 A20 1.91444 -0.00003 0.00002 -0.00023 -0.00021 1.91423 A21 1.98096 0.00006 -0.00010 0.00045 0.00035 1.98132 A22 1.85734 0.00001 -0.00004 0.00003 -0.00001 1.85733 A23 1.91127 -0.00001 0.00012 -0.00023 -0.00011 1.91117 A24 1.92636 -0.00001 -0.00004 0.00007 0.00003 1.92639 A25 1.95341 0.00000 -0.00006 0.00014 0.00008 1.95349 A26 1.92008 0.00002 0.00006 -0.00002 0.00004 1.92012 A27 1.93770 -0.00001 0.00002 -0.00005 -0.00003 1.93767 A28 1.89108 -0.00001 0.00001 -0.00008 -0.00007 1.89101 A29 1.87297 0.00000 -0.00001 -0.00004 -0.00005 1.87292 A30 1.88641 0.00000 -0.00002 0.00004 0.00002 1.88644 A31 1.90027 -0.00021 -0.00012 -0.00034 -0.00046 1.89981 A32 1.77392 -0.00014 -0.00010 -0.00039 -0.00048 1.77344 A33 1.96195 0.00018 0.00023 0.00022 0.00045 1.96240 D1 -0.92052 0.00001 0.00036 -0.00118 -0.00081 -0.92134 D2 -3.01532 -0.00001 0.00033 -0.00138 -0.00105 -3.01637 D3 1.12554 0.00001 0.00047 -0.00146 -0.00099 1.12456 D4 1.16561 0.00000 0.00041 -0.00146 -0.00104 1.16457 D5 -0.92919 -0.00002 0.00038 -0.00166 -0.00128 -0.93047 D6 -3.07151 0.00000 0.00052 -0.00174 -0.00122 -3.07273 D7 -3.02066 0.00001 0.00037 -0.00128 -0.00091 -3.02157 D8 1.16773 -0.00002 0.00034 -0.00148 -0.00114 1.16659 D9 -0.97460 0.00000 0.00048 -0.00156 -0.00108 -0.97568 D10 -2.98696 0.00002 0.00085 -0.00007 0.00078 -2.98618 D11 -0.77186 0.00000 0.00070 -0.00029 0.00041 -0.77145 D12 1.29456 0.00002 0.00074 0.00009 0.00083 1.29539 D13 1.16692 0.00000 0.00074 -0.00016 0.00058 1.16750 D14 -2.90117 -0.00002 0.00059 -0.00037 0.00022 -2.90095 D15 -0.83474 0.00000 0.00063 0.00001 0.00063 -0.83411 D16 -0.90152 0.00001 0.00064 0.00023 0.00087 -0.90065 D17 1.31358 -0.00001 0.00050 0.00001 0.00051 1.31409 D18 -2.90318 0.00001 0.00053 0.00039 0.00092 -2.90226 D19 -2.98676 0.00000 -0.00028 0.00017 -0.00011 -2.98686 D20 -0.92523 0.00000 -0.00013 -0.00005 -0.00017 -0.92540 D21 1.11928 -0.00002 -0.00007 -0.00028 -0.00035 1.11893 D22 3.01369 0.00002 0.00026 0.00099 0.00125 3.01494 D23 1.00524 0.00003 0.00027 0.00114 0.00142 1.00665 D24 -1.15848 0.00003 0.00039 0.00090 0.00129 -1.15719 D25 -1.07717 0.00000 0.00016 0.00070 0.00087 -1.07630 D26 -3.08562 0.00001 0.00018 0.00086 0.00103 -3.08459 D27 1.03385 0.00000 0.00029 0.00061 0.00090 1.03475 D28 0.93028 -0.00002 0.00024 0.00047 0.00071 0.93098 D29 -1.07817 -0.00001 0.00025 0.00062 0.00087 -1.07730 D30 3.04130 -0.00001 0.00036 0.00038 0.00074 3.04204 D31 1.24469 0.00003 0.00016 0.00076 0.00092 1.24560 D32 -0.77770 0.00000 0.00007 0.00089 0.00096 -0.77674 D33 -2.83820 0.00000 0.00011 0.00099 0.00109 -2.83710 D34 1.14645 0.00000 -0.00034 0.00117 0.00083 1.14727 D35 -3.03336 0.00000 -0.00033 0.00115 0.00083 -3.03254 D36 -0.94602 0.00000 -0.00030 0.00116 0.00086 -0.94516 D37 -3.04993 0.00000 -0.00026 0.00115 0.00089 -3.04904 D38 -0.94655 0.00000 -0.00024 0.00113 0.00089 -0.94566 D39 1.14079 0.00001 -0.00022 0.00114 0.00092 1.14171 D40 -1.01077 0.00000 -0.00026 0.00109 0.00083 -1.00994 D41 1.09261 0.00000 -0.00025 0.00107 0.00083 1.09343 D42 -3.10324 0.00000 -0.00022 0.00108 0.00086 -3.10238 D43 1.78982 -0.00003 -0.00294 -0.00084 -0.00378 1.78604 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.008783 0.001800 NO RMS Displacement 0.001579 0.001200 NO Predicted change in Energy=-3.993237D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168409 -0.653112 1.936585 2 1 0 -0.546189 -1.558749 2.406547 3 1 0 0.846647 -0.475407 2.289262 4 1 0 -0.795223 0.182900 2.244466 5 6 0 -0.163522 -0.808748 0.430105 6 1 0 0.368974 -1.721662 0.147663 7 6 0 0.512219 0.344129 -0.327679 8 1 0 0.321630 0.213291 -1.392027 9 6 0 0.190401 1.759808 0.113090 10 1 0 0.851977 2.426197 -0.442643 11 1 0 0.443471 1.882877 1.167580 12 6 0 -1.260308 2.159548 -0.134942 13 1 0 -1.951178 1.579390 0.473016 14 1 0 -1.401366 3.214178 0.097691 15 1 0 -1.536182 2.003215 -1.178163 16 8 0 -1.529226 -0.941428 0.058943 17 8 0 -1.599230 -1.297838 -1.316886 18 1 0 -1.785699 -2.240931 -1.263504 19 8 0 1.951171 0.198688 -0.141854 20 8 0 2.437333 -0.812359 -0.800930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088007 0.000000 3 H 1.089173 1.768440 0.000000 4 H 1.089314 1.766813 1.769495 0.000000 5 C 1.514506 2.148315 2.141967 2.162017 0.000000 6 H 2.151934 2.442667 2.523443 3.062564 1.093955 7 C 2.566054 3.495306 2.762582 2.889867 1.536226 8 H 3.474255 4.280467 3.781776 3.804256 2.144784 9 C 3.045662 4.100649 3.187878 2.828578 2.612133 10 H 4.022941 5.094364 3.985302 3.868617 3.501113 11 H 2.719744 3.789361 2.642390 2.363043 2.856074 12 C 3.659853 4.560138 4.154396 3.128102 3.214498 13 H 3.210041 3.944674 3.917750 2.534650 2.983414 14 H 4.456192 5.370566 4.844542 3.763602 4.222167 15 H 4.316078 5.149545 4.883080 3.946765 3.518217 16 O 2.336769 2.618910 3.291849 2.565031 1.421447 17 O 3.612201 3.878263 4.434299 3.939827 2.313535 18 H 3.921399 3.933323 4.761141 4.377426 2.747893 19 O 3.088380 3.977404 2.754034 3.638332 2.411223 20 O 3.782756 4.443694 3.491863 4.551308 2.877483 6 7 8 9 10 6 H 0.000000 7 C 2.124609 0.000000 8 H 2.473243 1.089165 0.000000 9 C 3.486218 1.517231 2.162016 0.000000 10 H 4.217403 2.112737 2.465674 1.091144 0.000000 11 H 3.746797 2.146688 3.058422 1.091393 1.747824 12 C 4.218793 2.544552 2.805478 1.525080 2.151169 13 H 4.047951 2.869722 3.241954 2.179096 3.068092 14 H 5.243961 3.475619 3.767400 2.156190 2.447536 15 H 4.388866 2.769808 2.588635 2.169717 2.534404 16 O 2.054215 2.443283 2.619991 3.202611 4.154829 17 O 2.489651 2.851807 2.445171 3.820577 4.543253 18 H 2.627480 3.583118 3.237369 4.669678 5.423396 19 O 2.504978 1.458172 2.053910 2.366940 2.502099 20 O 2.450464 2.295103 2.424366 3.535559 3.623530 11 12 13 14 15 11 H 0.000000 12 C 2.162400 0.000000 13 H 2.511746 1.087887 0.000000 14 H 2.514050 1.089156 1.765133 0.000000 15 H 3.071810 1.090347 1.754491 1.764203 0.000000 16 O 3.619020 3.118646 2.589212 4.157753 3.193963 17 O 4.523510 3.669519 3.406766 4.732702 3.304567 18 H 5.280640 4.573172 4.199731 5.635493 4.252331 19 O 2.612330 3.762794 4.184822 4.515537 4.061020 20 O 3.887778 4.790440 5.157755 5.635258 4.884525 16 17 18 19 20 16 O 0.000000 17 O 1.422967 0.000000 18 H 1.871725 0.962832 0.000000 19 O 3.667880 4.028106 4.601526 0.000000 20 O 4.060743 4.098261 4.482053 1.301134 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 6 0 -0.209954 -0.460276 1.997256 2 1 0 -0.581377 -1.326334 2.541085 3 1 0 0.788768 -0.222826 2.361219 4 1 0 -0.865769 0.384560 2.204048 5 6 0 -0.152874 -0.759471 0.513695 6 1 0 0.409679 -1.680879 0.336833 7 6 0 0.519761 0.332870 -0.331492 8 1 0 0.366691 0.095585 -1.383417 9 6 0 0.150845 1.775296 -0.039433 10 1 0 0.814204 2.402562 -0.637001 11 1 0 0.366847 2.005556 1.005298 12 6 0 -1.300078 2.110956 -0.368102 13 1 0 -1.996410 1.573728 0.272214 14 1 0 -1.473216 3.178940 -0.242817 15 1 0 -1.538449 1.848076 -1.399086 16 8 0 -1.502423 -0.963152 0.116531 17 8 0 -1.519684 -1.451575 -1.219875 18 1 0 -1.685643 -2.389798 -1.081162 19 8 0 1.954987 0.243972 -0.089645 20 8 0 2.485679 -0.812422 -0.633105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6494317 1.3297832 1.0746017 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.9506009551 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.9376901678 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.67D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-b131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000374 0.000559 -0.000618 Ang= 0.10 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) = -497.862365149 A.U. after 8 cycles NFock= 8 Conv=0.93D-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 6 0.000007079 0.000013684 -0.000008793 2 1 0.000001500 0.000007006 -0.000006676 3 1 -0.000009807 -0.000004601 -0.000003197 4 1 0.000010840 -0.000007102 0.000002421 5 6 0.000016307 0.000003240 0.000010061 6 1 0.000000213 0.000006807 0.000006325 7 6 0.000038300 -0.000013785 -0.000007502 8 1 -0.000005251 0.000001629 0.000008573 9 6 -0.000009012 -0.000002525 -0.000004009 10 1 0.000002187 -0.000007542 0.000005874 11 1 0.000003482 -0.000002078 -0.000005803 12 6 -0.000001386 0.000002883 0.000003628 13 1 0.000006067 0.000000798 -0.000002534 14 1 0.000001971 -0.000016338 -0.000002187 15 1 0.000000395 0.000002640 0.000011705 16 8 0.000006899 0.000016699 -0.000011236 17 8 -0.000026642 -0.000079537 0.000008483 18 1 0.000009199 0.000065823 -0.000014852 19 8 -0.000008049 -0.000050072 -0.000029215 20 8 -0.000044294 0.000062369 0.000038932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079537 RMS 0.000021103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085569 RMS 0.000015314 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= -2.45D-07 DEPred=-3.99D-07 R= 6.13D-01 Trust test= 6.13D-01 RLast= 7.05D-03 DXMaxT set to 7.67D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00258 0.00320 0.00410 0.00505 0.00569 Eigenvalues --- 0.00697 0.01256 0.03465 0.03940 0.04213 Eigenvalues --- 0.04801 0.04846 0.05400 0.05519 0.05560 Eigenvalues --- 0.05655 0.05730 0.07630 0.08138 0.08453 Eigenvalues --- 0.12121 0.14842 0.15823 0.16001 0.16003 Eigenvalues --- 0.16022 0.16068 0.16502 0.16849 0.17443 Eigenvalues --- 0.19449 0.20079 0.24619 0.25383 0.27878 Eigenvalues --- 0.28994 0.29753 0.29910 0.31837 0.33934 Eigenvalues --- 0.33986 0.34076 0.34114 0.34158 0.34227 Eigenvalues --- 0.34307 0.34391 0.34594 0.35117 0.36243 Eigenvalues --- 0.38447 0.43021 0.52848 0.58740 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.57934573D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91552 0.06720 0.01115 0.00648 -0.00035 Iteration 1 RMS(Cart)= 0.00063282 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05604 -0.00001 0.00000 -0.00002 -0.00003 2.05601 R2 2.05824 -0.00001 -0.00001 -0.00002 -0.00003 2.05821 R3 2.05850 -0.00001 0.00000 -0.00003 -0.00003 2.05847 R4 2.86200 -0.00001 0.00001 -0.00007 -0.00005 2.86195 R5 2.06728 -0.00001 0.00000 -0.00001 -0.00002 2.06726 R6 2.90305 -0.00003 0.00000 -0.00009 -0.00008 2.90296 R7 2.68614 0.00001 -0.00001 0.00003 0.00002 2.68616 R8 2.05822 -0.00001 0.00000 -0.00003 -0.00003 2.05820 R9 2.86715 -0.00002 -0.00001 -0.00003 -0.00004 2.86711 R10 2.75555 -0.00005 0.00000 -0.00016 -0.00016 2.75539 R11 2.06196 -0.00001 0.00000 -0.00002 -0.00002 2.06194 R12 2.06243 -0.00001 0.00000 -0.00001 -0.00002 2.06242 R13 2.88198 -0.00001 0.00001 -0.00004 -0.00004 2.88195 R14 2.05581 -0.00001 0.00000 -0.00002 -0.00002 2.05579 R15 2.05821 -0.00002 -0.00001 -0.00003 -0.00004 2.05816 R16 2.06046 -0.00001 0.00000 -0.00003 -0.00003 2.06043 R17 2.68902 0.00001 0.00000 -0.00004 -0.00004 2.68897 R18 1.81949 -0.00007 -0.00001 -0.00011 -0.00012 1.81937 R19 2.45879 -0.00009 -0.00007 -0.00003 -0.00010 2.45869 A1 1.89604 0.00000 0.00000 -0.00001 -0.00001 1.89603 A2 1.89330 0.00000 0.00000 -0.00001 -0.00001 1.89329 A3 1.92329 -0.00001 0.00002 -0.00007 -0.00005 1.92324 A4 1.89603 0.00000 0.00000 -0.00001 -0.00001 1.89601 A5 1.91330 0.00000 0.00003 -0.00005 -0.00002 1.91328 A6 1.94106 0.00001 -0.00004 0.00015 0.00011 1.94117 A7 1.92212 0.00000 0.00001 -0.00004 -0.00003 1.92209 A8 1.99870 -0.00002 -0.00002 -0.00004 -0.00006 1.99863 A9 1.84027 0.00001 -0.00001 0.00006 0.00005 1.84032 A10 1.85959 0.00001 -0.00001 0.00007 0.00006 1.85965 A11 1.89902 0.00000 0.00001 0.00003 0.00004 1.89906 A12 1.94321 0.00000 0.00002 -0.00008 -0.00005 1.94316 A13 1.89116 0.00000 0.00001 -0.00001 -0.00001 1.89116 A14 2.05288 -0.00002 0.00000 -0.00015 -0.00014 2.05274 A15 1.87167 0.00000 -0.00002 0.00005 0.00003 1.87170 A16 1.93784 0.00001 -0.00002 0.00005 0.00003 1.93788 A17 1.86004 0.00000 0.00001 0.00010 0.00011 1.86015 A18 1.83937 0.00000 0.00001 -0.00001 0.00000 1.83937 A19 1.86846 0.00000 0.00001 0.00000 0.00001 1.86847 A20 1.91423 0.00000 0.00003 -0.00012 -0.00009 1.91414 A21 1.98132 -0.00001 -0.00005 0.00007 0.00002 1.98134 A22 1.85733 0.00000 0.00000 -0.00002 -0.00003 1.85731 A23 1.91117 0.00001 0.00003 0.00007 0.00010 1.91126 A24 1.92639 0.00000 -0.00001 0.00000 -0.00001 1.92638 A25 1.95349 0.00000 -0.00002 0.00002 -0.00001 1.95348 A26 1.92012 0.00000 0.00001 0.00000 0.00002 1.92013 A27 1.93767 0.00000 0.00000 0.00003 0.00003 1.93770 A28 1.89101 0.00000 0.00001 -0.00002 -0.00001 1.89100 A29 1.87292 0.00000 0.00001 -0.00004 -0.00003 1.87289 A30 1.88644 0.00000 0.00000 0.00001 0.00000 1.88644 A31 1.89981 0.00004 0.00004 0.00008 0.00012 1.89994 A32 1.77344 0.00002 0.00004 0.00008 0.00012 1.77356 A33 1.96240 -0.00003 0.00001 -0.00004 -0.00004 1.96237 D1 -0.92134 0.00000 0.00015 -0.00066 -0.00051 -0.92185 D2 -3.01637 0.00000 0.00016 -0.00069 -0.00053 -3.01690 D3 1.12456 0.00000 0.00015 -0.00061 -0.00045 1.12410 D4 1.16457 0.00000 0.00017 -0.00075 -0.00057 1.16399 D5 -0.93047 -0.00001 0.00019 -0.00078 -0.00059 -0.93105 D6 -3.07273 0.00000 0.00018 -0.00069 -0.00051 -3.07324 D7 -3.02157 0.00000 0.00016 -0.00070 -0.00054 -3.02211 D8 1.16659 0.00000 0.00018 -0.00073 -0.00055 1.16603 D9 -0.97568 0.00000 0.00017 -0.00065 -0.00048 -0.97615 D10 -2.98618 0.00000 -0.00012 0.00042 0.00030 -2.98589 D11 -0.77145 0.00000 -0.00013 0.00036 0.00022 -0.77122 D12 1.29539 -0.00001 -0.00013 0.00028 0.00016 1.29554 D13 1.16750 0.00001 -0.00011 0.00044 0.00033 1.16783 D14 -2.90095 0.00000 -0.00012 0.00038 0.00026 -2.90069 D15 -0.83411 0.00000 -0.00012 0.00031 0.00019 -0.83392 D16 -0.90065 0.00000 -0.00013 0.00040 0.00027 -0.90038 D17 1.31409 0.00000 -0.00014 0.00034 0.00020 1.31429 D18 -2.90226 0.00000 -0.00014 0.00027 0.00013 -2.90213 D19 -2.98686 0.00000 0.00000 0.00026 0.00026 -2.98660 D20 -0.92540 0.00000 0.00001 0.00026 0.00027 -0.92513 D21 1.11893 0.00001 0.00002 0.00032 0.00034 1.11927 D22 3.01494 0.00000 -0.00005 0.00072 0.00067 3.01561 D23 1.00665 0.00000 -0.00006 0.00080 0.00074 1.00739 D24 -1.15719 0.00001 -0.00004 0.00085 0.00081 -1.15638 D25 -1.07630 -0.00001 -0.00005 0.00062 0.00057 -1.07573 D26 -3.08459 0.00000 -0.00006 0.00070 0.00064 -3.08395 D27 1.03475 0.00000 -0.00004 0.00075 0.00071 1.03546 D28 0.93098 0.00000 -0.00004 0.00076 0.00072 0.93170 D29 -1.07730 0.00001 -0.00005 0.00084 0.00079 -1.07652 D30 3.04204 0.00001 -0.00003 0.00089 0.00086 3.04290 D31 1.24560 0.00001 -0.00006 0.00004 -0.00002 1.24558 D32 -0.77674 0.00000 -0.00007 -0.00002 -0.00008 -0.77683 D33 -2.83710 -0.00001 -0.00006 -0.00012 -0.00018 -2.83728 D34 1.14727 0.00000 -0.00015 0.00010 -0.00005 1.14722 D35 -3.03254 0.00000 -0.00014 0.00009 -0.00006 -3.03259 D36 -0.94516 0.00000 -0.00014 0.00011 -0.00003 -0.94519 D37 -3.04904 0.00000 -0.00015 0.00019 0.00005 -3.04899 D38 -0.94566 0.00000 -0.00014 0.00018 0.00004 -0.94563 D39 1.14171 0.00000 -0.00014 0.00021 0.00007 1.14178 D40 -1.00994 0.00000 -0.00014 0.00021 0.00006 -1.00988 D41 1.09343 0.00000 -0.00014 0.00019 0.00006 1.09349 D42 -3.10238 0.00000 -0.00014 0.00022 0.00009 -3.10229 D43 1.78604 0.00000 0.00012 0.00003 0.00016 1.78620 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002205 0.001800 NO RMS Displacement 0.000633 0.001200 YES Predicted change in Energy=-4.242717D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168790 -0.652607 1.936313 2 1 0 -0.547205 -1.557946 2.406306 3 1 0 0.846252 -0.475429 2.289246 4 1 0 -0.795199 0.183790 2.243913 5 6 0 -0.163513 -0.808584 0.429898 6 1 0 0.369037 -1.721575 0.147839 7 6 0 0.512440 0.344126 -0.327864 8 1 0 0.321904 0.213270 -1.392206 9 6 0 0.190605 1.759776 0.112910 10 1 0 0.851780 2.426223 -0.443209 11 1 0 0.444270 1.882925 1.167238 12 6 0 -1.260321 2.159199 -0.134250 13 1 0 -1.950684 1.578954 0.474183 14 1 0 -1.401462 3.213795 0.098382 15 1 0 -1.536840 2.002714 -1.177260 16 8 0 -1.529118 -0.941238 0.058331 17 8 0 -1.598881 -1.298289 -1.317321 18 1 0 -1.785665 -2.241239 -1.263651 19 8 0 1.951271 0.198626 -0.141807 20 8 0 2.437410 -0.812506 -0.800669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087994 0.000000 3 H 1.089157 1.768409 0.000000 4 H 1.089297 1.766782 1.769459 0.000000 5 C 1.514478 2.148244 2.141913 2.162056 0.000000 6 H 2.151880 2.442733 2.523140 3.062579 1.093946 7 C 2.565940 3.495198 2.762674 2.889579 1.536182 8 H 3.474127 4.280333 3.781843 3.803965 2.144732 9 C 3.045251 4.100159 3.187860 2.827846 2.611963 10 H 4.022795 5.094163 3.985715 3.868032 3.501015 11 H 2.719603 3.789183 2.642409 2.362747 2.856097 12 C 3.658541 4.558522 4.153582 3.126378 3.213873 13 H 3.208245 3.942460 3.916349 2.532503 2.982663 14 H 4.454945 5.368965 4.843808 3.761886 4.221605 15 H 4.314699 5.147778 4.882313 3.944990 3.517439 16 O 2.336796 2.618677 3.291860 2.565365 1.421456 17 O 3.612229 3.877994 4.434309 3.940159 2.313626 18 H 3.921454 3.933097 4.761107 4.377761 2.748088 19 O 3.088339 3.977538 2.754167 3.637991 2.411146 20 O 3.782713 4.443906 3.491845 4.551028 2.877344 6 7 8 9 10 6 H 0.000000 7 C 2.124612 0.000000 8 H 2.473375 1.089151 0.000000 9 C 3.486095 1.517209 2.162012 0.000000 10 H 4.217417 2.112720 2.465467 1.091134 0.000000 11 H 3.746632 2.146597 3.058345 1.091384 1.747792 12 C 4.218386 2.544534 2.805803 1.525061 2.151216 13 H 4.047356 2.869679 3.242400 2.179067 3.068107 14 H 5.243566 3.475587 3.767625 2.156168 2.447589 15 H 4.388460 2.769826 2.589062 2.169706 2.534502 16 O 2.054247 2.443208 2.619776 3.202483 4.154517 17 O 2.489692 2.852056 2.445370 3.820940 4.543325 18 H 2.627755 3.583447 3.237744 4.669977 5.423509 19 O 2.504901 1.458089 2.053910 2.366858 2.502381 20 O 2.450355 2.294963 2.424355 3.535448 3.623723 11 12 13 14 15 11 H 0.000000 12 C 2.162366 0.000000 13 H 2.511678 1.087877 0.000000 14 H 2.514039 1.089134 1.765100 0.000000 15 H 3.071777 1.090330 1.754453 1.764173 0.000000 16 O 3.619369 3.118019 2.588825 4.157186 3.192741 17 O 4.524116 3.669946 3.407606 4.733085 3.304556 18 H 5.281151 4.573334 4.200139 5.635614 4.252119 19 O 2.611803 3.762742 4.184495 4.515502 4.061258 20 O 3.887238 4.790444 5.157490 5.635276 4.884870 16 17 18 19 20 16 O 0.000000 17 O 1.422944 0.000000 18 H 1.871752 0.962769 0.000000 19 O 3.667758 4.028171 4.601757 0.000000 20 O 4.060517 4.098117 4.482187 1.301083 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 6 0 -0.210526 -0.458303 1.997327 2 1 0 -0.582709 -1.323640 2.541756 3 1 0 0.788201 -0.221203 2.361459 4 1 0 -0.865846 0.387125 2.203178 5 6 0 -0.153032 -0.758905 0.514096 6 1 0 0.409463 -1.680543 0.338313 7 6 0 0.519970 0.332586 -0.331818 8 1 0 0.366963 0.094538 -1.383565 9 6 0 0.151193 1.775237 -0.040811 10 1 0 0.814256 2.402004 -0.639213 11 1 0 0.367783 2.006311 1.003609 12 6 0 -1.299917 2.110588 -0.368882 13 1 0 -1.995840 1.573877 0.272297 14 1 0 -1.473018 3.178646 -0.244379 15 1 0 -1.538931 1.846839 -1.399478 16 8 0 -1.502482 -0.962731 0.116631 17 8 0 -1.519501 -1.452737 -1.219174 18 1 0 -1.685901 -2.390678 -1.079522 19 8 0 1.955051 0.243660 -0.089622 20 8 0 2.485613 -0.813254 -0.632076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6496046 1.3298997 1.0746210 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.9659966869 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.9530846278 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.67D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-b131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000353 0.000063 0.000049 Ang= 0.04 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) = -497.862365172 A.U. after 7 cycles NFock= 7 Conv=0.73D-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 6 0.000001289 -0.000000954 0.000001433 2 1 -0.000000105 -0.000001249 0.000000923 3 1 0.000000570 -0.000001447 -0.000000150 4 1 0.000002871 -0.000002878 0.000001657 5 6 0.000005246 -0.000003382 -0.000002868 6 1 -0.000002441 0.000001697 0.000001142 7 6 0.000005939 -0.000004120 -0.000000612 8 1 -0.000000527 -0.000000021 -0.000003320 9 6 -0.000002685 0.000002477 -0.000002901 10 1 0.000000456 0.000001045 0.000000567 11 1 0.000004123 0.000001286 0.000000465 12 6 0.000000588 0.000003726 0.000000247 13 1 0.000001479 0.000001008 -0.000000456 14 1 0.000001980 -0.000001208 0.000000571 15 1 -0.000001735 0.000000727 0.000001806 16 8 -0.000007916 -0.000002277 0.000012150 17 8 0.000003275 -0.000003368 -0.000013706 18 1 -0.000000496 0.000005230 0.000004672 19 8 0.000001612 -0.000017472 -0.000013931 20 8 -0.000013522 0.000021180 0.000012311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021180 RMS 0.000005748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028580 RMS 0.000004780 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.36D-08 DEPred=-4.24D-08 R= 5.55D-01 Trust test= 5.55D-01 RLast= 2.88D-03 DXMaxT set to 7.67D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00253 0.00322 0.00410 0.00502 0.00567 Eigenvalues --- 0.00698 0.01254 0.03476 0.03946 0.04247 Eigenvalues --- 0.04785 0.04819 0.05400 0.05544 0.05587 Eigenvalues --- 0.05695 0.05838 0.07621 0.08143 0.08437 Eigenvalues --- 0.12124 0.14682 0.15752 0.15995 0.16001 Eigenvalues --- 0.16027 0.16059 0.16675 0.16791 0.17461 Eigenvalues --- 0.19872 0.21042 0.24874 0.25980 0.28158 Eigenvalues --- 0.29008 0.29740 0.29940 0.31917 0.33820 Eigenvalues --- 0.33986 0.34069 0.34116 0.34156 0.34227 Eigenvalues --- 0.34282 0.34378 0.34621 0.35672 0.36933 Eigenvalues --- 0.38285 0.43069 0.50757 0.57003 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.94607 0.05642 -0.00050 -0.00346 0.00148 Iteration 1 RMS(Cart)= 0.00012534 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R2 2.05821 0.00000 0.00000 0.00000 0.00000 2.05820 R3 2.05847 0.00000 0.00000 -0.00001 -0.00001 2.05846 R4 2.86195 0.00000 0.00000 0.00000 0.00001 2.86195 R5 2.06726 0.00000 0.00000 -0.00001 -0.00001 2.06725 R6 2.90296 0.00001 0.00000 0.00001 0.00002 2.90298 R7 2.68616 0.00000 0.00000 0.00001 0.00001 2.68617 R8 2.05820 0.00000 0.00000 0.00001 0.00000 2.05820 R9 2.86711 0.00001 0.00000 0.00001 0.00001 2.86712 R10 2.75539 -0.00001 0.00001 -0.00005 -0.00004 2.75535 R11 2.06194 0.00000 0.00000 0.00000 0.00000 2.06194 R12 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R13 2.88195 0.00000 0.00000 -0.00001 -0.00001 2.88194 R14 2.05579 0.00000 0.00000 -0.00001 -0.00001 2.05578 R15 2.05816 0.00000 0.00000 -0.00001 -0.00001 2.05815 R16 2.06043 0.00000 0.00000 0.00000 0.00000 2.06042 R17 2.68897 0.00001 0.00000 0.00002 0.00002 2.68900 R18 1.81937 0.00000 0.00000 -0.00003 -0.00002 1.81935 R19 2.45869 -0.00003 0.00000 -0.00005 -0.00005 2.45864 A1 1.89603 0.00000 0.00000 -0.00001 -0.00001 1.89602 A2 1.89329 0.00000 0.00000 -0.00001 -0.00001 1.89328 A3 1.92324 0.00000 0.00000 -0.00001 -0.00001 1.92323 A4 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A5 1.91328 0.00000 0.00000 0.00000 0.00000 1.91328 A6 1.94117 0.00000 -0.00001 0.00004 0.00003 1.94120 A7 1.92209 0.00000 0.00000 -0.00004 -0.00004 1.92205 A8 1.99863 0.00001 0.00001 0.00004 0.00005 1.99868 A9 1.84032 0.00000 0.00000 0.00003 0.00003 1.84034 A10 1.85965 0.00000 0.00000 -0.00001 -0.00001 1.85964 A11 1.89906 0.00000 0.00000 -0.00002 -0.00002 1.89904 A12 1.94316 0.00000 0.00000 -0.00001 -0.00001 1.94315 A13 1.89116 0.00000 0.00000 0.00000 0.00000 1.89115 A14 2.05274 0.00001 0.00001 0.00005 0.00006 2.05280 A15 1.87170 0.00000 0.00000 -0.00002 -0.00002 1.87168 A16 1.93788 0.00000 -0.00001 0.00000 -0.00001 1.93787 A17 1.86015 0.00000 -0.00001 0.00001 0.00000 1.86015 A18 1.83937 -0.00001 0.00000 -0.00004 -0.00004 1.83934 A19 1.86847 0.00000 0.00000 -0.00001 -0.00001 1.86846 A20 1.91414 0.00000 0.00001 -0.00001 -0.00001 1.91413 A21 1.98134 0.00001 0.00000 0.00004 0.00004 1.98137 A22 1.85731 0.00000 0.00000 -0.00003 -0.00003 1.85728 A23 1.91126 0.00000 -0.00001 -0.00001 -0.00001 1.91125 A24 1.92638 0.00000 0.00000 0.00002 0.00002 1.92640 A25 1.95348 0.00000 0.00000 0.00000 0.00000 1.95348 A26 1.92013 0.00000 0.00000 -0.00001 -0.00001 1.92012 A27 1.93770 0.00000 0.00000 0.00002 0.00002 1.93771 A28 1.89100 0.00000 0.00000 0.00000 0.00000 1.89101 A29 1.87289 0.00000 0.00000 -0.00001 -0.00001 1.87288 A30 1.88644 0.00000 0.00000 0.00000 0.00000 1.88644 A31 1.89994 -0.00001 0.00000 -0.00005 -0.00005 1.89988 A32 1.77356 -0.00001 0.00000 -0.00005 -0.00005 1.77351 A33 1.96237 -0.00001 0.00001 -0.00003 -0.00002 1.96234 D1 -0.92185 0.00000 0.00003 -0.00012 -0.00009 -0.92194 D2 -3.01690 0.00000 0.00003 -0.00011 -0.00009 -3.01698 D3 1.12410 0.00000 0.00002 -0.00015 -0.00013 1.12398 D4 1.16399 0.00000 0.00003 -0.00014 -0.00011 1.16388 D5 -0.93105 0.00000 0.00003 -0.00013 -0.00010 -0.93116 D6 -3.07324 0.00000 0.00002 -0.00017 -0.00014 -3.07338 D7 -3.02211 0.00000 0.00003 -0.00012 -0.00009 -3.02220 D8 1.16603 0.00000 0.00003 -0.00012 -0.00009 1.16595 D9 -0.97615 0.00000 0.00002 -0.00015 -0.00013 -0.97628 D10 -2.98589 0.00000 -0.00006 -0.00010 -0.00015 -2.98604 D11 -0.77122 0.00000 -0.00006 -0.00006 -0.00012 -0.77134 D12 1.29554 0.00000 -0.00005 -0.00009 -0.00014 1.29540 D13 1.16783 0.00000 -0.00006 -0.00007 -0.00013 1.16770 D14 -2.90069 0.00000 -0.00006 -0.00003 -0.00009 -2.90078 D15 -0.83392 0.00000 -0.00005 -0.00007 -0.00012 -0.83404 D16 -0.90038 0.00000 -0.00005 -0.00004 -0.00009 -0.90047 D17 1.31429 0.00000 -0.00005 0.00000 -0.00005 1.31423 D18 -2.90213 0.00000 -0.00004 -0.00003 -0.00008 -2.90221 D19 -2.98660 0.00000 -0.00001 0.00006 0.00005 -2.98655 D20 -0.92513 0.00000 -0.00001 0.00002 0.00001 -0.92511 D21 1.11927 0.00000 -0.00002 0.00000 -0.00002 1.11925 D22 3.01561 0.00000 -0.00002 0.00001 -0.00001 3.01559 D23 1.00739 0.00000 -0.00003 0.00006 0.00003 1.00742 D24 -1.15638 0.00000 -0.00003 0.00002 -0.00002 -1.15639 D25 -1.07573 0.00000 -0.00002 0.00005 0.00002 -1.07571 D26 -3.08395 0.00000 -0.00003 0.00010 0.00007 -3.08388 D27 1.03546 0.00000 -0.00003 0.00006 0.00002 1.03549 D28 0.93170 0.00000 -0.00003 0.00003 0.00000 0.93170 D29 -1.07652 0.00000 -0.00004 0.00008 0.00004 -1.07647 D30 3.04290 0.00000 -0.00004 0.00004 0.00000 3.04290 D31 1.24558 -0.00001 0.00000 -0.00005 -0.00005 1.24553 D32 -0.77683 0.00000 0.00001 -0.00004 -0.00003 -0.77686 D33 -2.83728 0.00001 0.00001 -0.00002 -0.00001 -2.83729 D34 1.14722 0.00000 0.00000 0.00002 0.00002 1.14724 D35 -3.03259 0.00000 0.00000 0.00002 0.00002 -3.03258 D36 -0.94519 0.00000 0.00000 0.00002 0.00002 -0.94517 D37 -3.04899 0.00000 -0.00001 0.00002 0.00002 -3.04898 D38 -0.94563 0.00000 -0.00001 0.00002 0.00002 -0.94561 D39 1.14178 0.00000 -0.00001 0.00002 0.00002 1.14180 D40 -1.00988 0.00000 -0.00001 -0.00001 -0.00002 -1.00989 D41 1.09349 0.00000 -0.00001 -0.00001 -0.00002 1.09347 D42 -3.10229 0.00000 -0.00001 -0.00001 -0.00002 -3.10231 D43 1.78620 0.00000 0.00002 0.00001 0.00003 1.78623 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000559 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-4.247642D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.088 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0892 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5145 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0939 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5362 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4215 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0892 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5172 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4581 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0911 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0914 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5251 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0879 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0903 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4229 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9628 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3011 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6343 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4774 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.1936 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6336 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.6226 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.2209 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.1277 -DE/DX = 0.0 ! ! A8 A(1,5,7) 114.5132 -DE/DX = 0.0 ! ! A9 A(1,5,16) 105.4425 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.5503 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.8084 -DE/DX = 0.0 ! ! A12 A(7,5,16) 111.3348 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.3553 -DE/DX = 0.0 ! ! A14 A(5,7,9) 117.6133 -DE/DX = 0.0 ! ! A15 A(5,7,19) 107.2407 -DE/DX = 0.0 ! ! A16 A(8,7,9) 111.0322 -DE/DX = 0.0 ! ! A17 A(8,7,19) 106.579 -DE/DX = 0.0 ! ! A18 A(9,7,19) 105.3883 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.0553 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.672 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.5221 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4159 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.5074 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.3734 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.9263 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.0156 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.0219 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.3465 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.3088 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.085 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.8583 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.6175 -DE/DX = 0.0 ! ! A33 A(7,19,20) 112.4353 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -52.8181 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -172.8554 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 64.4063 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 66.692 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -53.3453 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -176.0836 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -173.1539 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 66.8088 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -55.9294 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -171.0787 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -44.1879 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 74.2293 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 66.9119 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -166.1973 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -47.7802 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -51.5877 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 75.3031 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -166.2798 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -171.1197 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -53.0058 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 64.1296 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 172.7817 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 57.7192 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -66.2556 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -61.635 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) -176.6975 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 59.3277 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 53.3826 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -61.6798 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 174.3453 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) 71.3665 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) -44.5089 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) -162.5642 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 65.731 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -173.7549 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -54.1554 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -174.6945 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -54.1803 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 65.4191 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -57.8618 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 62.6523 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) -177.7483 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 102.3416 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168790 -0.652607 1.936313 2 1 0 -0.547205 -1.557946 2.406306 3 1 0 0.846252 -0.475429 2.289246 4 1 0 -0.795199 0.183790 2.243913 5 6 0 -0.163513 -0.808584 0.429898 6 1 0 0.369037 -1.721575 0.147839 7 6 0 0.512440 0.344126 -0.327864 8 1 0 0.321904 0.213270 -1.392206 9 6 0 0.190605 1.759776 0.112910 10 1 0 0.851780 2.426223 -0.443209 11 1 0 0.444270 1.882925 1.167238 12 6 0 -1.260321 2.159199 -0.134250 13 1 0 -1.950684 1.578954 0.474183 14 1 0 -1.401462 3.213795 0.098382 15 1 0 -1.536840 2.002714 -1.177260 16 8 0 -1.529118 -0.941238 0.058331 17 8 0 -1.598881 -1.298289 -1.317321 18 1 0 -1.785665 -2.241239 -1.263651 19 8 0 1.951271 0.198626 -0.141807 20 8 0 2.437410 -0.812506 -0.800669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087994 0.000000 3 H 1.089157 1.768409 0.000000 4 H 1.089297 1.766782 1.769459 0.000000 5 C 1.514478 2.148244 2.141913 2.162056 0.000000 6 H 2.151880 2.442733 2.523140 3.062579 1.093946 7 C 2.565940 3.495198 2.762674 2.889579 1.536182 8 H 3.474127 4.280333 3.781843 3.803965 2.144732 9 C 3.045251 4.100159 3.187860 2.827846 2.611963 10 H 4.022795 5.094163 3.985715 3.868032 3.501015 11 H 2.719603 3.789183 2.642409 2.362747 2.856097 12 C 3.658541 4.558522 4.153582 3.126378 3.213873 13 H 3.208245 3.942460 3.916349 2.532503 2.982663 14 H 4.454945 5.368965 4.843808 3.761886 4.221605 15 H 4.314699 5.147778 4.882313 3.944990 3.517439 16 O 2.336796 2.618677 3.291860 2.565365 1.421456 17 O 3.612229 3.877994 4.434309 3.940159 2.313626 18 H 3.921454 3.933097 4.761107 4.377761 2.748088 19 O 3.088339 3.977538 2.754167 3.637991 2.411146 20 O 3.782713 4.443906 3.491845 4.551028 2.877344 6 7 8 9 10 6 H 0.000000 7 C 2.124612 0.000000 8 H 2.473375 1.089151 0.000000 9 C 3.486095 1.517209 2.162012 0.000000 10 H 4.217417 2.112720 2.465467 1.091134 0.000000 11 H 3.746632 2.146597 3.058345 1.091384 1.747792 12 C 4.218386 2.544534 2.805803 1.525061 2.151216 13 H 4.047356 2.869679 3.242400 2.179067 3.068107 14 H 5.243566 3.475587 3.767625 2.156168 2.447589 15 H 4.388460 2.769826 2.589062 2.169706 2.534502 16 O 2.054247 2.443208 2.619776 3.202483 4.154517 17 O 2.489692 2.852056 2.445370 3.820940 4.543325 18 H 2.627755 3.583447 3.237744 4.669977 5.423509 19 O 2.504901 1.458089 2.053910 2.366858 2.502381 20 O 2.450355 2.294963 2.424355 3.535448 3.623723 11 12 13 14 15 11 H 0.000000 12 C 2.162366 0.000000 13 H 2.511678 1.087877 0.000000 14 H 2.514039 1.089134 1.765100 0.000000 15 H 3.071777 1.090330 1.754453 1.764173 0.000000 16 O 3.619369 3.118019 2.588825 4.157186 3.192741 17 O 4.524116 3.669946 3.407606 4.733085 3.304556 18 H 5.281151 4.573334 4.200139 5.635614 4.252119 19 O 2.611803 3.762742 4.184495 4.515502 4.061258 20 O 3.887238 4.790444 5.157490 5.635276 4.884870 16 17 18 19 20 16 O 0.000000 17 O 1.422944 0.000000 18 H 1.871752 0.962769 0.000000 19 O 3.667758 4.028171 4.601757 0.000000 20 O 4.060517 4.098117 4.482187 1.301083 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 6 0 -0.210526 -0.458303 1.997327 2 1 0 -0.582709 -1.323640 2.541756 3 1 0 0.788201 -0.221203 2.361459 4 1 0 -0.865846 0.387125 2.203178 5 6 0 -0.153032 -0.758905 0.514096 6 1 0 0.409463 -1.680543 0.338313 7 6 0 0.519970 0.332586 -0.331818 8 1 0 0.366963 0.094538 -1.383565 9 6 0 0.151193 1.775237 -0.040811 10 1 0 0.814256 2.402004 -0.639213 11 1 0 0.367783 2.006311 1.003609 12 6 0 -1.299917 2.110588 -0.368882 13 1 0 -1.995840 1.573877 0.272297 14 1 0 -1.473018 3.178646 -0.244379 15 1 0 -1.538931 1.846839 -1.399478 16 8 0 -1.502482 -0.962731 0.116631 17 8 0 -1.519501 -1.452737 -1.219174 18 1 0 -1.685901 -2.390678 -1.079522 19 8 0 1.955051 0.243660 -0.089622 20 8 0 2.485613 -0.813254 -0.632076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6496046 1.3298997 1.0746210 ********************************************************************** 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 -- -19.37412 -19.32642 -19.32237 -19.32147 -10.35682 Alpha occ. eigenvalues -- -10.35307 -10.29694 -10.29181 -10.27974 -1.30872 Alpha occ. eigenvalues -- -1.25033 -1.03675 -0.99165 -0.88549 -0.85882 Alpha occ. eigenvalues -- -0.78822 -0.73363 -0.68338 -0.64270 -0.62771 Alpha occ. eigenvalues -- -0.61416 -0.58543 -0.56470 -0.55872 -0.54029 Alpha occ. eigenvalues -- -0.51531 -0.49859 -0.48900 -0.46929 -0.46659 Alpha occ. eigenvalues -- -0.45807 -0.43854 -0.42270 -0.40274 -0.38229 Alpha occ. eigenvalues -- -0.36806 -0.35111 Alpha virt. eigenvalues -- 0.02853 0.03329 0.03709 0.04448 0.05275 Alpha virt. eigenvalues -- 0.05470 0.06024 0.06185 0.06948 0.07631 Alpha virt. eigenvalues -- 0.08381 0.09577 0.10034 0.10747 0.11646 Alpha virt. eigenvalues -- 0.11791 0.11840 0.12442 0.12560 0.13044 Alpha virt. eigenvalues -- 0.13395 0.13851 0.14551 0.15187 0.15291 Alpha virt. eigenvalues -- 0.15845 0.16325 0.16938 0.17146 0.17838 Alpha virt. eigenvalues -- 0.18110 0.18926 0.19219 0.19479 0.19767 Alpha virt. eigenvalues -- 0.20849 0.21491 0.22224 0.23267 0.23462 Alpha virt. eigenvalues -- 0.23730 0.24414 0.25085 0.25466 0.25688 Alpha virt. eigenvalues -- 0.26467 0.26964 0.27552 0.27830 0.28411 Alpha virt. eigenvalues -- 0.28576 0.29138 0.29253 0.30207 0.30395 Alpha virt. eigenvalues -- 0.30936 0.31614 0.31919 0.32634 0.33077 Alpha virt. eigenvalues -- 0.33632 0.34087 0.35004 0.35599 0.35894 Alpha virt. eigenvalues -- 0.36641 0.36823 0.37234 0.37684 0.37984 Alpha virt. eigenvalues -- 0.38478 0.38786 0.39804 0.40049 0.40573 Alpha virt. eigenvalues -- 0.40817 0.40943 0.41314 0.41608 0.42274 Alpha virt. eigenvalues -- 0.42496 0.43055 0.44100 0.45101 0.45640 Alpha virt. eigenvalues -- 0.45748 0.45993 0.46988 0.47201 0.48087 Alpha virt. eigenvalues -- 0.48304 0.48558 0.49221 0.49860 0.50787 Alpha virt. eigenvalues -- 0.51191 0.51672 0.52083 0.52891 0.53389 Alpha virt. eigenvalues -- 0.54211 0.54403 0.55450 0.55940 0.56237 Alpha virt. eigenvalues -- 0.56466 0.57034 0.57315 0.58070 0.58779 Alpha virt. eigenvalues -- 0.59390 0.60049 0.60474 0.61308 0.62084 Alpha virt. eigenvalues -- 0.62810 0.63489 0.64130 0.64994 0.65835 Alpha virt. eigenvalues -- 0.66464 0.67088 0.67299 0.68259 0.69187 Alpha virt. eigenvalues -- 0.70166 0.71430 0.71731 0.72849 0.73137 Alpha virt. eigenvalues -- 0.73463 0.74830 0.75540 0.76311 0.77146 Alpha virt. eigenvalues -- 0.77260 0.78223 0.78996 0.79207 0.79929 Alpha virt. eigenvalues -- 0.80387 0.81787 0.81982 0.82310 0.83253 Alpha virt. eigenvalues -- 0.84055 0.84673 0.85191 0.85627 0.86586 Alpha virt. eigenvalues -- 0.86858 0.87446 0.87642 0.88064 0.88617 Alpha virt. eigenvalues -- 0.88712 0.89426 0.90877 0.91598 0.92272 Alpha virt. eigenvalues -- 0.92761 0.93185 0.93916 0.94753 0.95774 Alpha virt. eigenvalues -- 0.96466 0.96811 0.97495 0.98513 0.99350 Alpha virt. eigenvalues -- 0.99655 1.00302 1.01027 1.01641 1.02018 Alpha virt. eigenvalues -- 1.02766 1.03317 1.03696 1.04421 1.04935 Alpha virt. eigenvalues -- 1.05711 1.06155 1.06615 1.06929 1.08779 Alpha virt. eigenvalues -- 1.09109 1.09788 1.10416 1.11070 1.12137 Alpha virt. eigenvalues -- 1.13032 1.14131 1.14607 1.15179 1.16286 Alpha virt. eigenvalues -- 1.16551 1.17199 1.17801 1.18349 1.18909 Alpha virt. eigenvalues -- 1.19703 1.19908 1.20316 1.21295 1.22043 Alpha virt. eigenvalues -- 1.23756 1.24132 1.24617 1.24872 1.25559 Alpha virt. eigenvalues -- 1.26535 1.27726 1.28484 1.29094 1.30293 Alpha virt. eigenvalues -- 1.30907 1.32498 1.33113 1.35513 1.35847 Alpha virt. eigenvalues -- 1.36841 1.37614 1.38723 1.39148 1.39858 Alpha virt. eigenvalues -- 1.40267 1.41849 1.42650 1.43241 1.43799 Alpha virt. eigenvalues -- 1.44437 1.45848 1.46201 1.46660 1.47449 Alpha virt. eigenvalues -- 1.48280 1.48842 1.49701 1.50236 1.51104 Alpha virt. eigenvalues -- 1.52254 1.52790 1.53370 1.54058 1.54764 Alpha virt. eigenvalues -- 1.55232 1.56148 1.56713 1.57465 1.57899 Alpha virt. eigenvalues -- 1.59382 1.60207 1.61072 1.61603 1.62296 Alpha virt. eigenvalues -- 1.62944 1.63663 1.64596 1.64988 1.65857 Alpha virt. eigenvalues -- 1.67121 1.68239 1.68705 1.69806 1.70188 Alpha virt. eigenvalues -- 1.71073 1.71955 1.72732 1.73703 1.74222 Alpha virt. eigenvalues -- 1.74978 1.76013 1.76425 1.77743 1.78462 Alpha virt. eigenvalues -- 1.78775 1.79651 1.79773 1.81681 1.82173 Alpha virt. eigenvalues -- 1.82762 1.83782 1.84844 1.85024 1.86525 Alpha virt. eigenvalues -- 1.87872 1.88269 1.89203 1.90801 1.91591 Alpha virt. eigenvalues -- 1.91967 1.93351 1.94540 1.94804 1.97104 Alpha virt. eigenvalues -- 1.97859 1.98124 1.98453 1.99332 2.01245 Alpha virt. eigenvalues -- 2.02152 2.02654 2.04037 2.05744 2.07406 Alpha virt. eigenvalues -- 2.07922 2.08665 2.09737 2.10340 2.11780 Alpha virt. eigenvalues -- 2.12703 2.12859 2.14224 2.14999 2.15541 Alpha virt. eigenvalues -- 2.16761 2.17983 2.18491 2.19926 2.20808 Alpha virt. eigenvalues -- 2.20963 2.22561 2.23515 2.23956 2.24960 Alpha virt. eigenvalues -- 2.26050 2.26983 2.28946 2.29554 2.30882 Alpha virt. eigenvalues -- 2.31317 2.31889 2.33412 2.35094 2.36669 Alpha virt. eigenvalues -- 2.37016 2.39187 2.39482 2.40939 2.42389 Alpha virt. eigenvalues -- 2.43474 2.44167 2.44423 2.47351 2.48998 Alpha virt. eigenvalues -- 2.49648 2.51191 2.53071 2.55294 2.57125 Alpha virt. eigenvalues -- 2.57596 2.59048 2.61561 2.63436 2.65579 Alpha virt. eigenvalues -- 2.66010 2.67574 2.70260 2.71896 2.73807 Alpha virt. eigenvalues -- 2.75384 2.76784 2.79438 2.80018 2.81881 Alpha virt. eigenvalues -- 2.83231 2.84393 2.88102 2.88332 2.90526 Alpha virt. eigenvalues -- 2.91779 2.94543 2.97381 3.00067 3.01828 Alpha virt. eigenvalues -- 3.02518 3.06236 3.07363 3.08485 3.11863 Alpha virt. eigenvalues -- 3.14270 3.15816 3.16631 3.19225 3.20490 Alpha virt. eigenvalues -- 3.23288 3.25121 3.25866 3.27082 3.29834 Alpha virt. eigenvalues -- 3.32901 3.34548 3.35035 3.35679 3.36707 Alpha virt. eigenvalues -- 3.37968 3.40386 3.43206 3.43650 3.44827 Alpha virt. eigenvalues -- 3.45380 3.46494 3.47478 3.48655 3.49315 Alpha virt. eigenvalues -- 3.51581 3.51938 3.53007 3.54362 3.55884 Alpha virt. eigenvalues -- 3.57288 3.59959 3.61808 3.62339 3.63386 Alpha virt. eigenvalues -- 3.63664 3.65137 3.67463 3.68318 3.69613 Alpha virt. eigenvalues -- 3.71150 3.71243 3.72110 3.73760 3.75336 Alpha virt. eigenvalues -- 3.76608 3.77195 3.78287 3.79204 3.81443 Alpha virt. eigenvalues -- 3.82782 3.82878 3.84397 3.85744 3.87400 Alpha virt. eigenvalues -- 3.87510 3.89907 3.92375 3.92756 3.93839 Alpha virt. eigenvalues -- 3.95549 3.98081 3.98859 4.00256 4.02181 Alpha virt. eigenvalues -- 4.02329 4.04023 4.05577 4.05903 4.07290 Alpha virt. eigenvalues -- 4.07476 4.09358 4.09663 4.11536 4.12160 Alpha virt. eigenvalues -- 4.13453 4.16676 4.17697 4.19255 4.19997 Alpha virt. eigenvalues -- 4.21542 4.21722 4.22993 4.24567 4.28360 Alpha virt. eigenvalues -- 4.30692 4.32322 4.33106 4.35286 4.35732 Alpha virt. eigenvalues -- 4.36943 4.38885 4.39787 4.40910 4.43066 Alpha virt. eigenvalues -- 4.44672 4.45356 4.49321 4.49605 4.49918 Alpha virt. eigenvalues -- 4.52393 4.54485 4.54950 4.57634 4.58948 Alpha virt. eigenvalues -- 4.59654 4.60961 4.62719 4.63540 4.64828 Alpha virt. eigenvalues -- 4.67154 4.67632 4.69193 4.71100 4.71556 Alpha virt. eigenvalues -- 4.75002 4.76720 4.77640 4.79569 4.81376 Alpha virt. eigenvalues -- 4.83237 4.85670 4.87435 4.87871 4.92268 Alpha virt. eigenvalues -- 4.92743 4.95052 4.97300 4.97613 4.98588 Alpha virt. eigenvalues -- 4.99326 5.02385 5.02809 5.04073 5.04462 Alpha virt. eigenvalues -- 5.05865 5.08745 5.10194 5.10579 5.11442 Alpha virt. eigenvalues -- 5.14027 5.15879 5.16571 5.19098 5.19822 Alpha virt. eigenvalues -- 5.21787 5.22047 5.23969 5.26224 5.29395 Alpha virt. eigenvalues -- 5.29840 5.31413 5.32451 5.32692 5.37805 Alpha virt. eigenvalues -- 5.40062 5.43369 5.45460 5.46849 5.47657 Alpha virt. eigenvalues -- 5.51138 5.52161 5.53484 5.59738 5.62431 Alpha virt. eigenvalues -- 5.63086 5.64316 5.68549 5.70012 5.74871 Alpha virt. eigenvalues -- 5.76416 5.80209 5.81389 5.85819 5.91513 Alpha virt. eigenvalues -- 5.93139 5.95354 5.96686 5.98069 5.99859 Alpha virt. eigenvalues -- 6.00942 6.01876 6.07526 6.08505 6.12707 Alpha virt. eigenvalues -- 6.16108 6.21026 6.24270 6.26673 6.28536 Alpha virt. eigenvalues -- 6.31136 6.32317 6.35071 6.44333 6.45560 Alpha virt. eigenvalues -- 6.47584 6.49646 6.51423 6.53340 6.54666 Alpha virt. eigenvalues -- 6.57628 6.60307 6.62381 6.64924 6.66795 Alpha virt. eigenvalues -- 6.67170 6.70477 6.71934 6.73833 6.77873 Alpha virt. eigenvalues -- 6.78904 6.80561 6.81640 6.90117 6.92930 Alpha virt. eigenvalues -- 6.93466 6.97164 6.98225 7.00594 7.03574 Alpha virt. eigenvalues -- 7.05022 7.09225 7.12984 7.17828 7.19198 Alpha virt. eigenvalues -- 7.22077 7.25840 7.28797 7.31180 7.33590 Alpha virt. eigenvalues -- 7.39161 7.46321 7.48227 7.64088 7.73157 Alpha virt. eigenvalues -- 7.80935 7.85309 7.96309 8.23658 8.34091 Alpha virt. eigenvalues -- 8.37673 13.54445 15.14557 15.41750 15.60053 Alpha virt. eigenvalues -- 17.36505 17.74853 17.86137 18.45694 18.96438 Beta occ. eigenvalues -- -19.36525 -19.32632 -19.32147 -19.30561 -10.35652 Beta occ. eigenvalues -- -10.35341 -10.29692 -10.29181 -10.27975 -1.28051 Beta occ. eigenvalues -- -1.25012 -1.03568 -0.96634 -0.87366 -0.85809 Beta occ. eigenvalues -- -0.78125 -0.73196 -0.68127 -0.63494 -0.61795 Beta occ. eigenvalues -- -0.60545 -0.57180 -0.55966 -0.53992 -0.51804 Beta occ. eigenvalues -- -0.50446 -0.49502 -0.48843 -0.46797 -0.46065 Beta occ. eigenvalues -- -0.44901 -0.43803 -0.42103 -0.39597 -0.37037 Beta occ. eigenvalues -- -0.34660 Beta virt. eigenvalues -- -0.03290 0.02867 0.03331 0.03732 0.04465 Beta virt. eigenvalues -- 0.05289 0.05545 0.06038 0.06253 0.06954 Beta virt. eigenvalues -- 0.07654 0.08440 0.09605 0.10065 0.10771 Beta virt. eigenvalues -- 0.11644 0.11849 0.11905 0.12451 0.12576 Beta virt. eigenvalues -- 0.13137 0.13490 0.13942 0.14590 0.15247 Beta virt. eigenvalues -- 0.15322 0.15892 0.16604 0.16981 0.17182 Beta virt. eigenvalues -- 0.17850 0.18176 0.18979 0.19247 0.19577 Beta virt. eigenvalues -- 0.19871 0.21269 0.21603 0.22455 0.23338 Beta virt. eigenvalues -- 0.23574 0.23955 0.24504 0.25126 0.25517 Beta virt. eigenvalues -- 0.25860 0.26664 0.27144 0.27767 0.27918 Beta virt. eigenvalues -- 0.28537 0.28752 0.29160 0.29341 0.30378 Beta virt. eigenvalues -- 0.30604 0.31000 0.31621 0.32062 0.32674 Beta virt. eigenvalues -- 0.33104 0.33646 0.34138 0.35045 0.35608 Beta virt. eigenvalues -- 0.35938 0.36662 0.36898 0.37278 0.37697 Beta virt. eigenvalues -- 0.38031 0.38485 0.38840 0.39863 0.40120 Beta virt. eigenvalues -- 0.40631 0.40824 0.40935 0.41341 0.41685 Beta virt. eigenvalues -- 0.42312 0.42516 0.43090 0.44139 0.45154 Beta virt. eigenvalues -- 0.45677 0.45808 0.45995 0.46999 0.47217 Beta virt. eigenvalues -- 0.48136 0.48324 0.48559 0.49249 0.49891 Beta virt. eigenvalues -- 0.50870 0.51197 0.51703 0.52115 0.52922 Beta virt. eigenvalues -- 0.53413 0.54248 0.54474 0.55472 0.55970 Beta virt. eigenvalues -- 0.56283 0.56495 0.57050 0.57324 0.58099 Beta virt. eigenvalues -- 0.58810 0.59410 0.60077 0.60501 0.61361 Beta virt. eigenvalues -- 0.62117 0.62947 0.63524 0.64194 0.65046 Beta virt. eigenvalues -- 0.65855 0.66523 0.67144 0.67435 0.68310 Beta virt. eigenvalues -- 0.69295 0.70314 0.71540 0.71797 0.72885 Beta virt. eigenvalues -- 0.73211 0.73514 0.74893 0.75562 0.76362 Beta virt. eigenvalues -- 0.77174 0.77425 0.78277 0.79103 0.79376 Beta virt. eigenvalues -- 0.80001 0.80554 0.81908 0.82244 0.82561 Beta virt. eigenvalues -- 0.83306 0.84113 0.84817 0.85272 0.85674 Beta virt. eigenvalues -- 0.86617 0.86993 0.87467 0.87676 0.88185 Beta virt. eigenvalues -- 0.88649 0.88773 0.89448 0.90992 0.91670 Beta virt. eigenvalues -- 0.92334 0.92891 0.93263 0.94040 0.94795 Beta virt. eigenvalues -- 0.95828 0.96542 0.96878 0.97567 0.98580 Beta virt. eigenvalues -- 0.99405 0.99712 1.00368 1.01130 1.01740 Beta virt. eigenvalues -- 1.02184 1.02801 1.03376 1.03826 1.04512 Beta virt. eigenvalues -- 1.04974 1.05797 1.06210 1.06662 1.06988 Beta virt. eigenvalues -- 1.08877 1.09217 1.09821 1.10490 1.11137 Beta virt. eigenvalues -- 1.12165 1.13155 1.14176 1.14674 1.15219 Beta virt. eigenvalues -- 1.16350 1.16566 1.17276 1.17816 1.18351 Beta virt. eigenvalues -- 1.18916 1.19759 1.19963 1.20493 1.21335 Beta virt. eigenvalues -- 1.22123 1.23846 1.24195 1.24675 1.24996 Beta virt. eigenvalues -- 1.25614 1.26575 1.27776 1.28545 1.29144 Beta virt. eigenvalues -- 1.30381 1.30945 1.32551 1.33200 1.35566 Beta virt. eigenvalues -- 1.35877 1.36871 1.37640 1.38755 1.39238 Beta virt. eigenvalues -- 1.39937 1.40369 1.42027 1.42762 1.43379 Beta virt. eigenvalues -- 1.43829 1.44526 1.45998 1.46348 1.46707 Beta virt. eigenvalues -- 1.47659 1.48386 1.48948 1.49732 1.50318 Beta virt. eigenvalues -- 1.51156 1.52311 1.52927 1.53507 1.54086 Beta virt. eigenvalues -- 1.54798 1.55266 1.56206 1.56852 1.57533 Beta virt. eigenvalues -- 1.57994 1.59461 1.60255 1.61144 1.61642 Beta virt. eigenvalues -- 1.62379 1.63041 1.63728 1.64628 1.65096 Beta virt. eigenvalues -- 1.65963 1.67175 1.68303 1.68763 1.69851 Beta virt. eigenvalues -- 1.70248 1.71124 1.71990 1.72770 1.73880 Beta virt. eigenvalues -- 1.74299 1.75049 1.76059 1.76542 1.77933 Beta virt. eigenvalues -- 1.78511 1.78810 1.79791 1.79849 1.81768 Beta virt. eigenvalues -- 1.82214 1.82798 1.83836 1.84907 1.85118 Beta virt. eigenvalues -- 1.86576 1.87985 1.88432 1.89254 1.90851 Beta virt. eigenvalues -- 1.91639 1.92067 1.93397 1.94712 1.94886 Beta virt. eigenvalues -- 1.97232 1.97950 1.98178 1.98511 1.99466 Beta virt. eigenvalues -- 2.01411 2.02440 2.02820 2.04087 2.06166 Beta virt. eigenvalues -- 2.07502 2.08059 2.09535 2.10203 2.11344 Beta virt. eigenvalues -- 2.12040 2.12880 2.12989 2.14410 2.15431 Beta virt. eigenvalues -- 2.15785 2.17044 2.18236 2.18553 2.20111 Beta virt. eigenvalues -- 2.21333 2.21714 2.22823 2.23587 2.24237 Beta virt. eigenvalues -- 2.25186 2.26563 2.27183 2.29075 2.29784 Beta virt. eigenvalues -- 2.30943 2.31624 2.32180 2.33683 2.35492 Beta virt. eigenvalues -- 2.37063 2.37257 2.39380 2.39671 2.41136 Beta virt. eigenvalues -- 2.42837 2.43616 2.44468 2.44638 2.47488 Beta virt. eigenvalues -- 2.49161 2.50049 2.51442 2.53373 2.55499 Beta virt. eigenvalues -- 2.57302 2.57736 2.59278 2.61787 2.63625 Beta virt. eigenvalues -- 2.65831 2.66223 2.67805 2.70530 2.72200 Beta virt. eigenvalues -- 2.74144 2.75563 2.76916 2.79836 2.80099 Beta virt. eigenvalues -- 2.82000 2.83457 2.84703 2.88294 2.88657 Beta virt. eigenvalues -- 2.90715 2.91986 2.94958 2.97679 3.00148 Beta virt. eigenvalues -- 3.01957 3.02900 3.06610 3.07811 3.08600 Beta virt. eigenvalues -- 3.11976 3.14516 3.15949 3.16783 3.19372 Beta virt. eigenvalues -- 3.20620 3.23962 3.25197 3.25967 3.27193 Beta virt. eigenvalues -- 3.30008 3.33020 3.34670 3.35197 3.35766 Beta virt. eigenvalues -- 3.36807 3.38506 3.40857 3.43486 3.43791 Beta virt. eigenvalues -- 3.44975 3.45485 3.46671 3.47580 3.48724 Beta virt. eigenvalues -- 3.49447 3.51632 3.52018 3.53048 3.54452 Beta virt. eigenvalues -- 3.55951 3.57324 3.60031 3.61841 3.62491 Beta virt. eigenvalues -- 3.63413 3.63717 3.65172 3.67495 3.68377 Beta virt. eigenvalues -- 3.69651 3.71203 3.71400 3.72181 3.73810 Beta virt. eigenvalues -- 3.75385 3.76742 3.77245 3.78348 3.79253 Beta virt. eigenvalues -- 3.81526 3.82849 3.82927 3.84428 3.85819 Beta virt. eigenvalues -- 3.87444 3.87583 3.89963 3.92402 3.92799 Beta virt. eigenvalues -- 3.93920 3.95657 3.98213 3.98899 4.00293 Beta virt. eigenvalues -- 4.02236 4.02559 4.04069 4.05647 4.06033 Beta virt. eigenvalues -- 4.07317 4.07580 4.09409 4.09720 4.11705 Beta virt. eigenvalues -- 4.12234 4.13522 4.16719 4.17753 4.19428 Beta virt. eigenvalues -- 4.20078 4.21593 4.21916 4.23088 4.24783 Beta virt. eigenvalues -- 4.28524 4.30957 4.32518 4.33232 4.35472 Beta virt. eigenvalues -- 4.35836 4.37112 4.38977 4.39903 4.42551 Beta virt. eigenvalues -- 4.43134 4.44715 4.45449 4.49574 4.49788 Beta virt. eigenvalues -- 4.50171 4.52681 4.54525 4.55158 4.58443 Beta virt. eigenvalues -- 4.59044 4.60065 4.61105 4.62810 4.63648 Beta virt. eigenvalues -- 4.64946 4.67331 4.67782 4.69441 4.71412 Beta virt. eigenvalues -- 4.72104 4.75500 4.76842 4.78037 4.79805 Beta virt. eigenvalues -- 4.81434 4.83583 4.85839 4.87732 4.87977 Beta virt. eigenvalues -- 4.92450 4.93106 4.95250 4.97538 4.97684 Beta virt. eigenvalues -- 4.98746 4.99371 5.02510 5.02921 5.04196 Beta virt. eigenvalues -- 5.04512 5.05954 5.08865 5.10293 5.10644 Beta virt. eigenvalues -- 5.11503 5.14079 5.15933 5.16654 5.19176 Beta virt. eigenvalues -- 5.19870 5.21817 5.22078 5.24034 5.26295 Beta virt. eigenvalues -- 5.29446 5.29877 5.31477 5.32477 5.32755 Beta virt. eigenvalues -- 5.37864 5.40088 5.43406 5.45530 5.46924 Beta virt. eigenvalues -- 5.47687 5.51182 5.52185 5.53516 5.59776 Beta virt. eigenvalues -- 5.62454 5.63225 5.64420 5.68623 5.70218 Beta virt. eigenvalues -- 5.74932 5.76553 5.80532 5.82021 5.85972 Beta virt. eigenvalues -- 5.91938 5.93265 5.96487 5.97073 5.98298 Beta virt. eigenvalues -- 6.00487 6.01613 6.02261 6.07777 6.09008 Beta virt. eigenvalues -- 6.12922 6.16599 6.23791 6.25081 6.28959 Beta virt. eigenvalues -- 6.30567 6.32279 6.33269 6.35879 6.45607 Beta virt. eigenvalues -- 6.46034 6.47967 6.50083 6.52164 6.54702 Beta virt. eigenvalues -- 6.55761 6.57731 6.60856 6.63983 6.65297 Beta virt. eigenvalues -- 6.67671 6.68651 6.71074 6.73362 6.74015 Beta virt. eigenvalues -- 6.79005 6.80793 6.84675 6.85107 6.90219 Beta virt. eigenvalues -- 6.93491 6.94325 6.97296 7.00984 7.02808 Beta virt. eigenvalues -- 7.03924 7.06278 7.09856 7.13427 7.19752 Beta virt. eigenvalues -- 7.20681 7.23985 7.26938 7.29231 7.32561 Beta virt. eigenvalues -- 7.34703 7.40580 7.46831 7.50707 7.64162 Beta virt. eigenvalues -- 7.73185 7.81017 7.86264 7.97499 8.23688 Beta virt. eigenvalues -- 8.34919 8.37862 13.57308 15.15029 15.42571 Beta virt. eigenvalues -- 15.60178 17.36520 17.74849 17.86163 18.45703 Beta virt. eigenvalues -- 18.96437 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.251454 0.481060 0.352499 0.321120 -0.379484 -0.135953 2 H 0.481060 0.543772 -0.022452 -0.048950 -0.044624 -0.054206 3 H 0.352499 -0.022452 0.344639 0.008432 0.032432 -0.001015 4 H 0.321120 -0.048950 0.008432 0.477586 -0.014096 -0.006838 5 C -0.379484 -0.044624 0.032432 -0.014096 5.956866 0.333115 6 H -0.135953 -0.054206 -0.001015 -0.006838 0.333115 0.725705 7 C 0.078828 -0.034764 -0.013948 -0.047884 -0.200348 -0.156947 8 H 0.027532 -0.004814 0.002514 0.004177 -0.081730 -0.042238 9 C -0.099507 0.010589 -0.004462 -0.021303 0.181422 0.024893 10 H 0.001335 0.001283 -0.000221 0.001760 0.001318 0.001527 11 H -0.011316 0.001276 -0.006281 -0.028526 -0.047062 -0.002842 12 C 0.028301 -0.000785 -0.000886 0.018486 -0.057891 0.005608 13 H 0.011855 -0.001627 0.000314 0.009262 -0.017345 0.005980 14 H -0.002166 -0.000319 0.000105 -0.001988 0.008189 0.001246 15 H 0.002043 0.000811 -0.000262 0.000003 -0.002326 -0.000956 16 O 0.039671 0.018562 -0.007595 0.015114 -0.054706 -0.174340 17 O 0.018012 -0.002505 0.002982 0.000630 -0.143286 -0.002570 18 H -0.009267 -0.000124 -0.000292 -0.001259 0.012693 -0.001682 19 O 0.018087 0.010867 0.003352 0.006459 0.048542 0.005853 20 O -0.024695 0.001601 0.003863 -0.001216 0.074502 -0.005673 7 8 9 10 11 12 1 C 0.078828 0.027532 -0.099507 0.001335 -0.011316 0.028301 2 H -0.034764 -0.004814 0.010589 0.001283 0.001276 -0.000785 3 H -0.013948 0.002514 -0.004462 -0.000221 -0.006281 -0.000886 4 H -0.047884 0.004177 -0.021303 0.001760 -0.028526 0.018486 5 C -0.200348 -0.081730 0.181422 0.001318 -0.047062 -0.057891 6 H -0.156947 -0.042238 0.024893 0.001527 -0.002842 0.005608 7 C 6.031030 0.360908 -0.217227 -0.164902 0.039343 0.010136 8 H 0.360908 0.695087 -0.129464 -0.069184 0.005829 0.014236 9 C -0.217227 -0.129464 5.800665 0.470533 0.430468 -0.065498 10 H -0.164902 -0.069184 0.470533 0.680605 -0.096208 -0.087510 11 H 0.039343 0.005829 0.430468 -0.096208 0.660771 -0.053506 12 C 0.010136 0.014236 -0.065498 -0.087510 -0.053506 5.905582 13 H -0.052950 -0.003692 0.039073 0.009364 -0.013651 0.312497 14 H -0.013194 0.000190 -0.045552 -0.010352 -0.014399 0.479535 15 H -0.005436 0.002742 0.024082 -0.008499 0.005783 0.398325 16 O 0.082851 0.007735 -0.006027 0.005414 0.006012 -0.016905 17 O 0.041899 -0.049945 -0.011258 0.001189 -0.005145 0.016479 18 H 0.021687 0.006723 -0.000666 -0.000169 0.000359 -0.000951 19 O -0.136581 -0.145055 0.022336 0.040396 0.002947 0.014840 20 O -0.139071 0.053072 -0.014400 -0.007189 -0.004441 -0.007159 13 14 15 16 17 18 1 C 0.011855 -0.002166 0.002043 0.039671 0.018012 -0.009267 2 H -0.001627 -0.000319 0.000811 0.018562 -0.002505 -0.000124 3 H 0.000314 0.000105 -0.000262 -0.007595 0.002982 -0.000292 4 H 0.009262 -0.001988 0.000003 0.015114 0.000630 -0.001259 5 C -0.017345 0.008189 -0.002326 -0.054706 -0.143286 0.012693 6 H 0.005980 0.001246 -0.000956 -0.174340 -0.002570 -0.001682 7 C -0.052950 -0.013194 -0.005436 0.082851 0.041899 0.021687 8 H -0.003692 0.000190 0.002742 0.007735 -0.049945 0.006723 9 C 0.039073 -0.045552 0.024082 -0.006027 -0.011258 -0.000666 10 H 0.009364 -0.010352 -0.008499 0.005414 0.001189 -0.000169 11 H -0.013651 -0.014399 0.005783 0.006012 -0.005145 0.000359 12 C 0.312497 0.479535 0.398325 -0.016905 0.016479 -0.000951 13 H 0.368638 -0.012956 0.007216 -0.000866 0.004324 -0.000220 14 H -0.012956 0.432271 -0.012794 -0.002135 0.002504 -0.000264 15 H 0.007216 -0.012794 0.367921 0.000855 -0.004550 0.000592 16 O -0.000866 -0.002135 0.000855 8.780149 -0.194723 0.013123 17 O 0.004324 0.002504 -0.004550 -0.194723 8.441140 0.164057 18 H -0.000220 -0.000264 0.000592 0.013123 0.164057 0.656052 19 O 0.002779 -0.000520 0.002218 -0.006207 0.013762 -0.001641 20 O 0.000057 0.000431 -0.001542 0.008498 -0.008693 -0.001218 19 20 1 C 0.018087 -0.024695 2 H 0.010867 0.001601 3 H 0.003352 0.003863 4 H 0.006459 -0.001216 5 C 0.048542 0.074502 6 H 0.005853 -0.005673 7 C -0.136581 -0.139071 8 H -0.145055 0.053072 9 C 0.022336 -0.014400 10 H 0.040396 -0.007189 11 H 0.002947 -0.004441 12 C 0.014840 -0.007159 13 H 0.002779 0.000057 14 H -0.000520 0.000431 15 H 0.002218 -0.001542 16 O -0.006207 0.008498 17 O 0.013762 -0.008693 18 H -0.001641 -0.001218 19 O 8.662041 -0.292248 20 O -0.292248 8.771689 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.002517 0.000601 -0.000448 0.001451 -0.005281 0.003141 2 H 0.000601 0.000998 -0.000408 0.000360 -0.003019 0.000851 3 H -0.000448 -0.000408 -0.001009 0.000084 -0.002906 0.000205 4 H 0.001451 0.000360 0.000084 0.001050 -0.006642 0.000015 5 C -0.005281 -0.003019 -0.002906 -0.006642 0.033997 -0.011758 6 H 0.003141 0.000851 0.000205 0.000015 -0.011758 0.001783 7 C -0.007840 0.001526 0.003450 0.004398 0.019918 0.003200 8 H 0.004269 0.000260 0.000590 0.000783 -0.018840 0.003080 9 C -0.001185 -0.000101 -0.000090 -0.001817 0.013511 -0.001894 10 H -0.003429 0.000093 -0.000391 -0.000662 0.008471 -0.000638 11 H 0.001504 -0.000033 0.001016 0.001540 0.007620 0.000405 12 C 0.001012 -0.000025 -0.000029 -0.000207 -0.006470 0.000356 13 H 0.001245 -0.000057 0.000078 0.000141 -0.004077 0.000056 14 H 0.000376 -0.000006 0.000002 -0.000037 -0.001767 -0.000001 15 H -0.000265 0.000016 -0.000024 -0.000038 0.000983 0.000081 16 O -0.003115 -0.000139 -0.000041 -0.000523 0.009150 -0.002808 17 O -0.000203 0.000116 -0.000017 0.000013 0.000860 0.000355 18 H 0.000171 0.000009 0.000022 0.000033 -0.000662 0.000443 19 O 0.010125 -0.000292 0.001084 0.000616 -0.027135 0.002899 20 O -0.004889 -0.000373 -0.001167 -0.000490 0.003039 0.000743 7 8 9 10 11 12 1 C -0.007840 0.004269 -0.001185 -0.003429 0.001504 0.001012 2 H 0.001526 0.000260 -0.000101 0.000093 -0.000033 -0.000025 3 H 0.003450 0.000590 -0.000090 -0.000391 0.001016 -0.000029 4 H 0.004398 0.000783 -0.001817 -0.000662 0.001540 -0.000207 5 C 0.019918 -0.018840 0.013511 0.008471 0.007620 -0.006470 6 H 0.003200 0.003080 -0.001894 -0.000638 0.000405 0.000356 7 C 0.001029 0.020115 -0.027393 -0.038009 0.000980 0.002476 8 H 0.020115 0.035175 -0.020657 -0.010373 -0.000046 0.001665 9 C -0.027393 -0.020657 0.029057 0.015831 -0.005290 -0.003965 10 H -0.038009 -0.010373 0.015831 0.033235 -0.010239 0.000539 11 H 0.000980 -0.000046 -0.005290 -0.010239 -0.012231 0.009845 12 C 0.002476 0.001665 -0.003965 0.000539 0.009845 -0.004278 13 H 0.003770 0.000862 -0.001746 -0.002089 0.002394 -0.000256 14 H 0.001641 -0.000039 0.001606 -0.001006 0.002771 -0.002202 15 H -0.000835 0.000622 -0.000586 0.000475 -0.000797 0.000407 16 O -0.003465 -0.003613 0.001414 0.001179 -0.000506 -0.000302 17 O -0.000812 0.000512 -0.000108 -0.000146 0.000128 -0.000235 18 H 0.000130 0.000017 -0.000004 -0.000009 -0.000030 0.000062 19 O -0.017766 -0.012830 0.017205 0.011932 -0.000574 0.001176 20 O 0.014552 0.004438 -0.009162 -0.002030 0.000478 0.000201 13 14 15 16 17 18 1 C 0.001245 0.000376 -0.000265 -0.003115 -0.000203 0.000171 2 H -0.000057 -0.000006 0.000016 -0.000139 0.000116 0.000009 3 H 0.000078 0.000002 -0.000024 -0.000041 -0.000017 0.000022 4 H 0.000141 -0.000037 -0.000038 -0.000523 0.000013 0.000033 5 C -0.004077 -0.001767 0.000983 0.009150 0.000860 -0.000662 6 H 0.000056 -0.000001 0.000081 -0.002808 0.000355 0.000443 7 C 0.003770 0.001641 -0.000835 -0.003465 -0.000812 0.000130 8 H 0.000862 -0.000039 0.000622 -0.003613 0.000512 0.000017 9 C -0.001746 0.001606 -0.000586 0.001414 -0.000108 -0.000004 10 H -0.002089 -0.001006 0.000475 0.001179 -0.000146 -0.000009 11 H 0.002394 0.002771 -0.000797 -0.000506 0.000128 -0.000030 12 C -0.000256 -0.002202 0.000407 -0.000302 -0.000235 0.000062 13 H 0.001008 -0.000480 0.000315 -0.000601 0.000126 0.000022 14 H -0.000480 -0.001825 0.000775 -0.000043 0.000001 0.000006 15 H 0.000315 0.000775 -0.000751 0.000172 -0.000105 0.000014 16 O -0.000601 -0.000043 0.000172 0.007537 -0.000380 -0.000826 17 O 0.000126 0.000001 -0.000105 -0.000380 -0.000774 0.000487 18 H 0.000022 0.000006 0.000014 -0.000826 0.000487 0.000163 19 O -0.000197 -0.000071 -0.000134 -0.001619 -0.000018 0.000136 20 O 0.000007 0.000021 0.000132 0.001146 0.000339 -0.000060 19 20 1 C 0.010125 -0.004889 2 H -0.000292 -0.000373 3 H 0.001084 -0.001167 4 H 0.000616 -0.000490 5 C -0.027135 0.003039 6 H 0.002899 0.000743 7 C -0.017766 0.014552 8 H -0.012830 0.004438 9 C 0.017205 -0.009162 10 H 0.011932 -0.002030 11 H -0.000574 0.000478 12 C 0.001176 0.000201 13 H -0.000197 0.000007 14 H -0.000071 0.000021 15 H -0.000134 0.000132 16 O -0.001619 0.001146 17 O -0.000018 0.000339 18 H 0.000136 -0.000060 19 O 0.470078 -0.168466 20 O -0.168466 0.868982 Mulliken charges and spin densities: 1 2 1 C -0.969409 -0.000245 2 H 0.145348 0.000379 3 H 0.306284 0.000000 4 H 0.309031 0.000068 5 C 0.393820 0.008993 6 H 0.481333 0.000515 7 C 0.516570 -0.018936 8 H 0.345378 0.005989 9 C -0.388697 0.004626 10 H 0.229511 0.002735 11 H 0.130588 -0.001062 12 C -0.912933 -0.000231 13 H 0.331947 0.000520 14 H 0.192169 -0.000279 15 H 0.223774 0.000457 16 O -0.514479 0.002615 17 O -0.284306 0.000140 18 H 0.142466 0.000124 19 O -0.272229 0.286150 20 O -0.406167 0.707443 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.208746 0.000202 5 C 0.875153 0.009508 7 C 0.861948 -0.012946 9 C -0.028598 0.006298 12 C -0.165042 0.000467 16 O -0.514479 0.002615 17 O -0.141839 0.000264 19 O -0.272229 0.286150 20 O -0.406167 0.707443 Electronic spatial extent (au): = 1287.7721 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6460 Y= -0.0930 Z= 1.0160 Tot= 1.9366 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5170 YY= -47.3277 ZZ= -53.2434 XY= 3.3287 XZ= 1.0359 YZ= -0.2718 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.4877 YY= 7.7017 ZZ= 1.7860 XY= 3.3287 XZ= 1.0359 YZ= -0.2718 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.3508 YYY= -28.4737 ZZZ= -3.6761 XYY= -10.8692 XXY= -2.6290 XXZ= 0.7021 XZZ= 2.2017 YZZ= -4.5630 YYZ= -7.4437 XYZ= -5.2645 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.3129 YYYY= -519.5528 ZZZZ= -352.7234 XXXY= 29.0417 XXXZ= 8.7289 YYYX= 45.4207 YYYZ= 26.6522 ZZZX= -1.2231 ZZZY= 5.7916 XXYY= -192.8410 XXZZ= -168.1401 YYZZ= -149.6915 XXYZ= 5.2287 YYXZ= 12.1848 ZZXY= 8.3497 N-N= 5.099530846278D+02 E-N=-2.186808014329D+03 KE= 4.950175015818D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00026 -0.29321 -0.10462 -0.09780 2 H(1) 0.00007 0.31593 0.11273 0.10538 3 H(1) 0.00006 0.27456 0.09797 0.09158 4 H(1) 0.00029 1.31269 0.46840 0.43786 5 C(13) 0.00406 4.56237 1.62797 1.52184 6 H(1) -0.00010 -0.43157 -0.15400 -0.14396 7 C(13) -0.01016 -11.42610 -4.07712 -3.81134 8 H(1) 0.00314 14.02272 5.00365 4.67747 9 C(13) 0.00052 0.58223 0.20775 0.19421 10 H(1) -0.00010 -0.42832 -0.15284 -0.14287 11 H(1) -0.00012 -0.51814 -0.18489 -0.17283 12 C(13) -0.00034 -0.38666 -0.13797 -0.12898 13 H(1) 0.00004 0.20013 0.07141 0.06676 14 H(1) -0.00001 -0.05597 -0.01997 -0.01867 15 H(1) 0.00010 0.42902 0.15308 0.14311 16 O(17) 0.00030 -0.18136 -0.06472 -0.06050 17 O(17) 0.00074 -0.44878 -0.16014 -0.14970 18 H(1) 0.00011 0.47912 0.17096 0.15982 19 O(17) 0.04008 -24.29365 -8.66858 -8.10349 20 O(17) 0.03920 -23.76265 -8.47911 -7.92637 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002735 -0.003753 0.001017 2 Atom 0.000646 -0.001641 0.000995 3 Atom -0.001689 -0.004534 0.006223 4 Atom 0.001354 -0.001776 0.000422 5 Atom -0.002879 0.015473 -0.012594 6 Atom 0.009693 -0.002157 -0.007536 7 Atom 0.016507 -0.004684 -0.011823 8 Atom 0.012787 -0.007411 -0.005376 9 Atom 0.003048 0.000971 -0.004019 10 Atom -0.001604 0.006586 -0.004982 11 Atom -0.000004 0.002008 -0.002005 12 Atom 0.001136 0.000186 -0.001322 13 Atom 0.001876 -0.000550 -0.001326 14 Atom 0.000623 0.000415 -0.001038 15 Atom 0.001719 -0.000450 -0.001268 16 Atom -0.005656 0.012668 -0.007012 17 Atom 0.003960 -0.001405 -0.002555 18 Atom 0.002022 -0.000598 -0.001424 19 Atom -0.701018 -0.174179 0.875197 20 Atom -1.347006 -0.263951 1.610957 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000174 -0.004694 -0.000565 2 Atom 0.000936 -0.002702 -0.000950 3 Atom 0.000118 -0.005620 0.000001 4 Atom -0.000787 -0.002984 0.000828 5 Atom 0.009096 -0.007524 -0.014840 6 Atom 0.008320 -0.007975 -0.002467 7 Atom -0.005239 0.000505 -0.000441 8 Atom -0.005090 0.010622 -0.001308 9 Atom -0.008418 -0.002789 0.002558 10 Atom -0.006207 0.000668 -0.001518 11 Atom -0.005148 -0.002972 0.003450 12 Atom -0.002127 -0.000451 0.000218 13 Atom -0.001559 -0.000434 0.000214 14 Atom -0.001586 -0.000078 0.000011 15 Atom -0.001855 0.000895 -0.000526 16 Atom 0.012127 -0.005575 -0.009137 17 Atom 0.002504 0.000289 -0.000389 18 Atom 0.001731 0.000642 0.000445 19 Atom 0.216654 -0.333103 -1.084589 20 Atom 0.444325 -0.666941 -1.977773 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0039 -0.521 -0.186 -0.174 0.1647 0.9494 0.2673 1 C(13) Bbb -0.0028 -0.374 -0.134 -0.125 0.6211 -0.3104 0.7196 Bcc 0.0067 0.895 0.319 0.299 0.7662 0.0475 -0.6408 Baa -0.0020 -1.054 -0.376 -0.352 -0.3990 0.9142 -0.0705 2 H(1) Bbb -0.0019 -1.001 -0.357 -0.334 0.6306 0.3294 0.7027 Bcc 0.0039 2.055 0.733 0.686 -0.6657 -0.2359 0.7080 Baa -0.0047 -2.497 -0.891 -0.833 0.7237 -0.5806 0.3731 3 H(1) Bbb -0.0045 -2.379 -0.849 -0.794 0.5138 0.8142 0.2703 Bcc 0.0091 4.877 1.740 1.627 -0.4607 -0.0039 0.8876 Baa -0.0022 -1.172 -0.418 -0.391 0.4972 -0.4848 0.7195 4 H(1) Bbb -0.0019 -1.029 -0.367 -0.343 0.4469 0.8539 0.2665 Bcc 0.0041 2.202 0.786 0.734 0.7437 -0.1891 -0.6413 Baa -0.0198 -2.654 -0.947 -0.885 0.2327 0.3257 0.9164 5 C(13) Bbb -0.0065 -0.875 -0.312 -0.292 0.9017 -0.4254 -0.0777 Bcc 0.0263 3.529 1.259 1.177 0.3645 0.8444 -0.3927 Baa -0.0108 -5.742 -2.049 -1.915 0.4070 -0.1345 0.9035 6 H(1) Bbb -0.0060 -3.207 -1.144 -1.070 -0.3325 0.8994 0.2837 Bcc 0.0168 8.948 3.193 2.985 0.8508 0.4158 -0.3213 Baa -0.0119 -1.590 -0.567 -0.530 -0.0074 0.0560 0.9984 7 C(13) Bbb -0.0059 -0.791 -0.282 -0.264 0.2286 0.9721 -0.0528 Bcc 0.0177 2.381 0.850 0.794 0.9735 -0.2278 0.0200 Baa -0.0107 -5.685 -2.029 -1.896 -0.4489 -0.3780 0.8097 8 H(1) Bbb -0.0081 -4.295 -1.533 -1.433 0.0045 0.9052 0.4250 Bcc 0.0187 9.980 3.561 3.329 0.8936 -0.1944 0.4047 Baa -0.0065 -0.869 -0.310 -0.290 0.6546 0.7547 -0.0427 9 C(13) Bbb -0.0049 -0.663 -0.237 -0.221 0.2072 -0.1248 0.9703 Bcc 0.0114 1.532 0.547 0.511 0.7270 -0.6440 -0.2381 Baa -0.0052 -2.788 -0.995 -0.930 0.3262 0.2872 0.9006 10 H(1) Bbb -0.0049 -2.606 -0.930 -0.869 0.8200 0.3880 -0.4208 Bcc 0.0101 5.393 1.925 1.799 -0.4703 0.8757 -0.1089 Baa -0.0043 -2.282 -0.814 -0.761 0.8117 0.4931 0.3129 11 H(1) Bbb -0.0040 -2.128 -0.759 -0.710 -0.0203 -0.5116 0.8590 Bcc 0.0083 4.410 1.574 1.471 -0.5837 0.7036 0.4053 Baa -0.0016 -0.212 -0.076 -0.071 0.5892 0.6504 0.4794 12 C(13) Bbb -0.0013 -0.177 -0.063 -0.059 -0.2218 -0.4403 0.8700 Bcc 0.0029 0.389 0.139 0.130 0.7770 -0.6189 -0.1152 Baa -0.0014 -0.739 -0.264 -0.246 0.0986 -0.0702 0.9926 13 H(1) Bbb -0.0013 -0.700 -0.250 -0.234 0.4413 0.8971 0.0196 Bcc 0.0027 1.439 0.513 0.480 0.8919 -0.4361 -0.1195 Baa -0.0011 -0.588 -0.210 -0.196 0.5650 0.5861 0.5807 14 H(1) Bbb -0.0010 -0.537 -0.192 -0.179 -0.3847 -0.4355 0.8139 Bcc 0.0021 1.126 0.402 0.376 0.7299 -0.6832 -0.0206 Baa -0.0015 -0.815 -0.291 -0.272 0.1616 0.6436 0.7481 15 H(1) Bbb -0.0015 -0.804 -0.287 -0.268 -0.5132 -0.5927 0.6207 Bcc 0.0030 1.619 0.578 0.540 0.8429 -0.4843 0.2346 Baa -0.0122 0.885 0.316 0.295 0.8357 -0.2227 0.5020 16 O(17) Bbb -0.0103 0.747 0.266 0.249 -0.3450 0.4983 0.7954 Bcc 0.0226 -1.632 -0.582 -0.544 0.4273 0.8379 -0.3395 Baa -0.0029 0.213 0.076 0.071 -0.2471 0.5935 0.7660 17 O(17) Bbb -0.0020 0.145 0.052 0.048 -0.2700 0.7170 -0.6427 Bcc 0.0049 -0.358 -0.128 -0.119 0.9306 0.3656 0.0169 Baa -0.0016 -0.870 -0.310 -0.290 0.1152 -0.5501 0.8271 18 H(1) Bbb -0.0014 -0.740 -0.264 -0.247 -0.4604 0.7082 0.5352 Bcc 0.0030 1.610 0.574 0.537 0.8802 0.4425 0.1717 Baa -0.8548 61.854 22.071 20.632 -0.0743 0.8513 0.5194 19 O(17) Bbb -0.7684 55.604 19.841 18.548 0.9829 -0.0255 0.1824 Bcc 1.6233 -117.458 -41.912 -39.180 -0.1685 -0.5241 0.8348 Baa -1.5261 110.427 39.403 36.835 -0.4973 0.7777 0.3846 20 O(17) Bbb -1.4834 107.341 38.302 35.805 0.8485 0.3435 0.4024 Bcc 3.0095 -217.768 -77.705 -72.640 -0.1809 -0.5265 0.8307 --------------------------------------------------------------------------------- 1\1\GINC-NODE222\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\14-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\C,-0.168789 5852,-0.6526069276,1.9363125963\H,-0.5472051329,-1.5579461215,2.406305 8209\H,0.8462519146,-0.4754288743,2.2892456424\H,-0.7951990393,0.18379 03165,2.243913405\C,-0.1635125458,-0.8085835373,0.4298976246\H,0.36903 69889,-1.7215745367,0.14783898\C,0.5124395374,0.3441261609,-0.32786437 67\H,0.3219039939,0.2132699024,-1.3922060287\C,0.1906046552,1.75977585 66,0.1129098258\H,0.8517804393,2.4262231851,-0.4432085471\H,0.44426987 27,1.8829252638,1.1672378815\C,-1.2603206601,2.1591988674,-0.134249823 3\H,-1.9506840456,1.5789537606,0.4741833214\H,-1.4014619345,3.21379516 86,0.0983824487\H,-1.5368402094,2.0027142198,-1.1772599265\O,-1.529118 1453,-0.9412375558,0.0583308526\O,-1.598881097,-1.2982890183,-1.317320 6271\H,-1.7856651333,-2.2412391461,-1.2636505001\O,1.951270892,0.19862 58749,-0.1418072838\O,2.4374102342,-0.812505859,-0.8006692858\\Version =EM64L-G09RevD.01\State=2-A\HF=-497.8623652\S2=0.754639\S2-1=0.\S2A=0. 750014\RMSD=7.284e-09\RMSF=5.748e-06\Dipole=-0.6361221,-0.0602353,0.41 50177\Quadrupole=-6.8617657,5.6052731,1.2564927,2.6882098,1.2770959,0. 1179543\PG=C01 [X(C5H11O4)]\\@ ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 2 days 5 hours 3 minutes 29.6 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 18:08:20 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-avtz-14-b131.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-0.1687895852,-0.6526069276,1.9363125963 H,0,-0.5472051329,-1.5579461215,2.4063058209 H,0,0.8462519146,-0.4754288743,2.2892456424 H,0,-0.7951990393,0.1837903165,2.243913405 C,0,-0.1635125458,-0.8085835373,0.4298976246 H,0,0.3690369889,-1.7215745367,0.14783898 C,0,0.5124395374,0.3441261609,-0.3278643767 H,0,0.3219039939,0.2132699024,-1.3922060287 C,0,0.1906046552,1.7597758566,0.1129098258 H,0,0.8517804393,2.4262231851,-0.4432085471 H,0,0.4442698727,1.8829252638,1.1672378815 C,0,-1.2603206601,2.1591988674,-0.1342498233 H,0,-1.9506840456,1.5789537606,0.4741833214 H,0,-1.4014619345,3.2137951686,0.0983824487 H,0,-1.5368402094,2.0027142198,-1.1772599265 O,0,-1.5291181453,-0.9412375558,0.0583308526 O,0,-1.598881097,-1.2982890183,-1.3173206271 H,0,-1.7856651333,-2.2412391461,-1.2636505001 O,0,1.951270892,0.1986258749,-0.1418072838 O,0,2.4374102342,-0.812505859,-0.8006692858 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.088 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0892 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5145 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0939 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5362 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4215 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0892 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5172 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4581 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0911 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0914 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5251 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0879 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0903 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4229 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9628 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.3011 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.6343 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.4774 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.1936 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6336 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.6226 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.2209 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.1277 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 114.5132 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 105.4425 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.5503 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.8084 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 111.3348 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.3553 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 117.6133 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 107.2407 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 111.0322 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 106.579 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 105.3883 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.0553 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.672 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.5221 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.4159 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.5074 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.3734 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.9263 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.0156 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.0219 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.3465 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.3088 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.085 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.8583 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.6175 calculate D2E/DX2 analytically ! ! A33 A(7,19,20) 112.4353 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -52.8181 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -172.8554 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 64.4063 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 66.692 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) -53.3453 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -176.0836 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -173.1539 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 66.8088 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -55.9294 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -171.0787 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -44.1879 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 74.2293 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 66.9119 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -166.1973 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -47.7802 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -51.5877 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 75.3031 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -166.2798 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -171.1197 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -53.0058 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 64.1296 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 172.7817 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) 57.7192 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -66.2556 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -61.635 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) -176.6975 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) 59.3277 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) 53.3826 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) -61.6798 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) 174.3453 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) 71.3665 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) -44.5089 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) -162.5642 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 65.731 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -173.7549 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -54.1554 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -174.6945 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -54.1803 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 65.4191 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -57.8618 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 62.6523 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) -177.7483 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 102.3416 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 6 0 -0.168790 -0.652607 1.936313 2 1 0 -0.547205 -1.557946 2.406306 3 1 0 0.846252 -0.475429 2.289246 4 1 0 -0.795199 0.183790 2.243913 5 6 0 -0.163513 -0.808584 0.429898 6 1 0 0.369037 -1.721575 0.147839 7 6 0 0.512440 0.344126 -0.327864 8 1 0 0.321904 0.213270 -1.392206 9 6 0 0.190605 1.759776 0.112910 10 1 0 0.851780 2.426223 -0.443209 11 1 0 0.444270 1.882925 1.167238 12 6 0 -1.260321 2.159199 -0.134250 13 1 0 -1.950684 1.578954 0.474183 14 1 0 -1.401462 3.213795 0.098382 15 1 0 -1.536840 2.002714 -1.177260 16 8 0 -1.529118 -0.941238 0.058331 17 8 0 -1.598881 -1.298289 -1.317321 18 1 0 -1.785665 -2.241239 -1.263651 19 8 0 1.951271 0.198626 -0.141807 20 8 0 2.437410 -0.812506 -0.800669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087994 0.000000 3 H 1.089157 1.768409 0.000000 4 H 1.089297 1.766782 1.769459 0.000000 5 C 1.514478 2.148244 2.141913 2.162056 0.000000 6 H 2.151880 2.442733 2.523140 3.062579 1.093946 7 C 2.565940 3.495198 2.762674 2.889579 1.536182 8 H 3.474127 4.280333 3.781843 3.803965 2.144732 9 C 3.045251 4.100159 3.187860 2.827846 2.611963 10 H 4.022795 5.094163 3.985715 3.868032 3.501015 11 H 2.719603 3.789183 2.642409 2.362747 2.856097 12 C 3.658541 4.558522 4.153582 3.126378 3.213873 13 H 3.208245 3.942460 3.916349 2.532503 2.982663 14 H 4.454945 5.368965 4.843808 3.761886 4.221605 15 H 4.314699 5.147778 4.882313 3.944990 3.517439 16 O 2.336796 2.618677 3.291860 2.565365 1.421456 17 O 3.612229 3.877994 4.434309 3.940159 2.313626 18 H 3.921454 3.933097 4.761107 4.377761 2.748088 19 O 3.088339 3.977538 2.754167 3.637991 2.411146 20 O 3.782713 4.443906 3.491845 4.551028 2.877344 6 7 8 9 10 6 H 0.000000 7 C 2.124612 0.000000 8 H 2.473375 1.089151 0.000000 9 C 3.486095 1.517209 2.162012 0.000000 10 H 4.217417 2.112720 2.465467 1.091134 0.000000 11 H 3.746632 2.146597 3.058345 1.091384 1.747792 12 C 4.218386 2.544534 2.805803 1.525061 2.151216 13 H 4.047356 2.869679 3.242400 2.179067 3.068107 14 H 5.243566 3.475587 3.767625 2.156168 2.447589 15 H 4.388460 2.769826 2.589062 2.169706 2.534502 16 O 2.054247 2.443208 2.619776 3.202483 4.154517 17 O 2.489692 2.852056 2.445370 3.820940 4.543325 18 H 2.627755 3.583447 3.237744 4.669977 5.423509 19 O 2.504901 1.458089 2.053910 2.366858 2.502381 20 O 2.450355 2.294963 2.424355 3.535448 3.623723 11 12 13 14 15 11 H 0.000000 12 C 2.162366 0.000000 13 H 2.511678 1.087877 0.000000 14 H 2.514039 1.089134 1.765100 0.000000 15 H 3.071777 1.090330 1.754453 1.764173 0.000000 16 O 3.619369 3.118019 2.588825 4.157186 3.192741 17 O 4.524116 3.669946 3.407606 4.733085 3.304556 18 H 5.281151 4.573334 4.200139 5.635614 4.252119 19 O 2.611803 3.762742 4.184495 4.515502 4.061258 20 O 3.887238 4.790444 5.157490 5.635276 4.884870 16 17 18 19 20 16 O 0.000000 17 O 1.422944 0.000000 18 H 1.871752 0.962769 0.000000 19 O 3.667758 4.028171 4.601757 0.000000 20 O 4.060517 4.098117 4.482187 1.301083 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 6 0 -0.210526 -0.458303 1.997327 2 1 0 -0.582709 -1.323640 2.541756 3 1 0 0.788201 -0.221203 2.361459 4 1 0 -0.865846 0.387125 2.203178 5 6 0 -0.153032 -0.758905 0.514096 6 1 0 0.409463 -1.680543 0.338313 7 6 0 0.519970 0.332586 -0.331818 8 1 0 0.366963 0.094538 -1.383565 9 6 0 0.151193 1.775237 -0.040811 10 1 0 0.814256 2.402004 -0.639213 11 1 0 0.367783 2.006311 1.003609 12 6 0 -1.299917 2.110588 -0.368882 13 1 0 -1.995840 1.573877 0.272297 14 1 0 -1.473018 3.178646 -0.244379 15 1 0 -1.538931 1.846839 -1.399478 16 8 0 -1.502482 -0.962731 0.116631 17 8 0 -1.519501 -1.452737 -1.219174 18 1 0 -1.685901 -2.390678 -1.079522 19 8 0 1.955051 0.243660 -0.089622 20 8 0 2.485613 -0.813254 -0.632076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6496046 1.3298997 1.0746210 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.9659966869 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.9530846278 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.67D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-b131.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) = -497.862365172 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.78357814D+02 **** Warning!!: The largest beta MO coefficient is 0.78406818D+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= 6.04D+01 1.43D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.66D+00 6.42D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.65D-01 1.13D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.05D-02 1.04D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.60D-04 1.16D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.67D-06 1.18D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.85D-08 9.88D-06. 39 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.20D-10 1.34D-06. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.87D-12 1.14D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 4.36D-14 1.37D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 6.64D-15 4.39D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.80D-15 2.59D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.96D-15 2.80D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.79D-15 3.24D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 2.54D-15 4.11D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 2.79D-15 3.98D-09. 3 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 4.79D-15 5.63D-09. 3 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 1.49D-15 2.17D-09. 3 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 8.24D-15 4.85D-09. 3 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 5.45D-15 3.75D-09. 3 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 7.46D-15 4.93D-09. 3 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 1.39D-14 7.08D-09. 1 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 5.97D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 504 with 63 vectors. Isotropic polarizability for W= 0.000000 82.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37412 -19.32642 -19.32237 -19.32147 -10.35682 Alpha occ. eigenvalues -- -10.35307 -10.29694 -10.29181 -10.27974 -1.30872 Alpha occ. eigenvalues -- -1.25033 -1.03675 -0.99165 -0.88549 -0.85882 Alpha occ. eigenvalues -- -0.78822 -0.73363 -0.68338 -0.64270 -0.62771 Alpha occ. eigenvalues -- -0.61416 -0.58543 -0.56470 -0.55872 -0.54029 Alpha occ. eigenvalues -- -0.51531 -0.49859 -0.48900 -0.46929 -0.46659 Alpha occ. eigenvalues -- -0.45807 -0.43854 -0.42270 -0.40274 -0.38229 Alpha occ. eigenvalues -- -0.36806 -0.35111 Alpha virt. eigenvalues -- 0.02853 0.03329 0.03709 0.04448 0.05275 Alpha virt. eigenvalues -- 0.05470 0.06024 0.06185 0.06948 0.07631 Alpha virt. eigenvalues -- 0.08381 0.09577 0.10034 0.10747 0.11646 Alpha virt. eigenvalues -- 0.11791 0.11840 0.12442 0.12560 0.13044 Alpha virt. eigenvalues -- 0.13395 0.13851 0.14551 0.15187 0.15291 Alpha virt. eigenvalues -- 0.15845 0.16325 0.16938 0.17146 0.17838 Alpha virt. eigenvalues -- 0.18110 0.18926 0.19219 0.19479 0.19767 Alpha virt. eigenvalues -- 0.20849 0.21491 0.22224 0.23267 0.23462 Alpha virt. eigenvalues -- 0.23730 0.24414 0.25085 0.25466 0.25688 Alpha virt. eigenvalues -- 0.26467 0.26964 0.27552 0.27830 0.28411 Alpha virt. eigenvalues -- 0.28576 0.29138 0.29253 0.30207 0.30395 Alpha virt. eigenvalues -- 0.30936 0.31614 0.31919 0.32634 0.33077 Alpha virt. eigenvalues -- 0.33632 0.34087 0.35004 0.35599 0.35894 Alpha virt. eigenvalues -- 0.36641 0.36823 0.37234 0.37684 0.37984 Alpha virt. eigenvalues -- 0.38478 0.38786 0.39804 0.40049 0.40573 Alpha virt. eigenvalues -- 0.40817 0.40943 0.41314 0.41608 0.42274 Alpha virt. eigenvalues -- 0.42496 0.43055 0.44100 0.45101 0.45640 Alpha virt. eigenvalues -- 0.45748 0.45993 0.46988 0.47201 0.48087 Alpha virt. eigenvalues -- 0.48304 0.48558 0.49221 0.49860 0.50787 Alpha virt. eigenvalues -- 0.51191 0.51672 0.52083 0.52891 0.53389 Alpha virt. eigenvalues -- 0.54211 0.54403 0.55450 0.55940 0.56237 Alpha virt. eigenvalues -- 0.56466 0.57034 0.57315 0.58070 0.58779 Alpha virt. eigenvalues -- 0.59390 0.60049 0.60474 0.61308 0.62084 Alpha virt. eigenvalues -- 0.62810 0.63489 0.64130 0.64994 0.65835 Alpha virt. eigenvalues -- 0.66464 0.67088 0.67299 0.68259 0.69187 Alpha virt. eigenvalues -- 0.70166 0.71430 0.71731 0.72849 0.73137 Alpha virt. eigenvalues -- 0.73463 0.74830 0.75540 0.76311 0.77146 Alpha virt. eigenvalues -- 0.77260 0.78223 0.78996 0.79207 0.79929 Alpha virt. eigenvalues -- 0.80387 0.81787 0.81982 0.82310 0.83253 Alpha virt. eigenvalues -- 0.84055 0.84673 0.85191 0.85627 0.86586 Alpha virt. eigenvalues -- 0.86858 0.87446 0.87642 0.88064 0.88617 Alpha virt. eigenvalues -- 0.88712 0.89426 0.90877 0.91598 0.92272 Alpha virt. eigenvalues -- 0.92761 0.93185 0.93916 0.94753 0.95774 Alpha virt. eigenvalues -- 0.96466 0.96811 0.97495 0.98513 0.99350 Alpha virt. eigenvalues -- 0.99655 1.00302 1.01027 1.01641 1.02018 Alpha virt. eigenvalues -- 1.02766 1.03317 1.03696 1.04421 1.04935 Alpha virt. eigenvalues -- 1.05711 1.06155 1.06615 1.06929 1.08779 Alpha virt. eigenvalues -- 1.09109 1.09788 1.10416 1.11070 1.12137 Alpha virt. eigenvalues -- 1.13032 1.14131 1.14607 1.15179 1.16286 Alpha virt. eigenvalues -- 1.16551 1.17199 1.17801 1.18349 1.18909 Alpha virt. eigenvalues -- 1.19703 1.19908 1.20316 1.21295 1.22043 Alpha virt. eigenvalues -- 1.23756 1.24132 1.24617 1.24872 1.25559 Alpha virt. eigenvalues -- 1.26535 1.27726 1.28484 1.29094 1.30293 Alpha virt. eigenvalues -- 1.30907 1.32498 1.33113 1.35513 1.35847 Alpha virt. eigenvalues -- 1.36841 1.37614 1.38723 1.39148 1.39858 Alpha virt. eigenvalues -- 1.40267 1.41849 1.42650 1.43241 1.43799 Alpha virt. eigenvalues -- 1.44437 1.45848 1.46201 1.46660 1.47449 Alpha virt. eigenvalues -- 1.48280 1.48842 1.49701 1.50236 1.51104 Alpha virt. eigenvalues -- 1.52254 1.52790 1.53370 1.54058 1.54764 Alpha virt. eigenvalues -- 1.55232 1.56148 1.56713 1.57465 1.57899 Alpha virt. eigenvalues -- 1.59382 1.60207 1.61072 1.61603 1.62296 Alpha virt. eigenvalues -- 1.62944 1.63663 1.64596 1.64988 1.65857 Alpha virt. eigenvalues -- 1.67121 1.68239 1.68705 1.69806 1.70188 Alpha virt. eigenvalues -- 1.71073 1.71955 1.72732 1.73703 1.74222 Alpha virt. eigenvalues -- 1.74978 1.76013 1.76425 1.77743 1.78462 Alpha virt. eigenvalues -- 1.78775 1.79651 1.79773 1.81681 1.82173 Alpha virt. eigenvalues -- 1.82762 1.83782 1.84844 1.85024 1.86525 Alpha virt. eigenvalues -- 1.87872 1.88269 1.89203 1.90801 1.91591 Alpha virt. eigenvalues -- 1.91967 1.93351 1.94540 1.94804 1.97104 Alpha virt. eigenvalues -- 1.97859 1.98124 1.98453 1.99332 2.01245 Alpha virt. eigenvalues -- 2.02152 2.02654 2.04037 2.05744 2.07406 Alpha virt. eigenvalues -- 2.07922 2.08665 2.09737 2.10340 2.11780 Alpha virt. eigenvalues -- 2.12703 2.12859 2.14224 2.14999 2.15541 Alpha virt. eigenvalues -- 2.16761 2.17983 2.18491 2.19926 2.20808 Alpha virt. eigenvalues -- 2.20963 2.22561 2.23515 2.23956 2.24960 Alpha virt. eigenvalues -- 2.26050 2.26983 2.28946 2.29554 2.30882 Alpha virt. eigenvalues -- 2.31317 2.31889 2.33412 2.35094 2.36669 Alpha virt. eigenvalues -- 2.37016 2.39187 2.39482 2.40939 2.42389 Alpha virt. eigenvalues -- 2.43474 2.44167 2.44423 2.47351 2.48998 Alpha virt. eigenvalues -- 2.49648 2.51191 2.53071 2.55294 2.57125 Alpha virt. eigenvalues -- 2.57596 2.59048 2.61561 2.63436 2.65579 Alpha virt. eigenvalues -- 2.66010 2.67574 2.70260 2.71896 2.73807 Alpha virt. eigenvalues -- 2.75384 2.76784 2.79438 2.80018 2.81881 Alpha virt. eigenvalues -- 2.83231 2.84393 2.88102 2.88332 2.90526 Alpha virt. eigenvalues -- 2.91779 2.94543 2.97381 3.00067 3.01828 Alpha virt. eigenvalues -- 3.02518 3.06236 3.07363 3.08485 3.11863 Alpha virt. eigenvalues -- 3.14270 3.15816 3.16631 3.19225 3.20490 Alpha virt. eigenvalues -- 3.23288 3.25121 3.25866 3.27082 3.29834 Alpha virt. eigenvalues -- 3.32901 3.34548 3.35035 3.35679 3.36707 Alpha virt. eigenvalues -- 3.37968 3.40386 3.43206 3.43650 3.44827 Alpha virt. eigenvalues -- 3.45380 3.46494 3.47478 3.48655 3.49315 Alpha virt. eigenvalues -- 3.51581 3.51938 3.53007 3.54362 3.55884 Alpha virt. eigenvalues -- 3.57288 3.59959 3.61808 3.62339 3.63386 Alpha virt. eigenvalues -- 3.63664 3.65137 3.67463 3.68318 3.69613 Alpha virt. eigenvalues -- 3.71150 3.71243 3.72110 3.73760 3.75336 Alpha virt. eigenvalues -- 3.76608 3.77195 3.78287 3.79204 3.81443 Alpha virt. eigenvalues -- 3.82782 3.82878 3.84397 3.85744 3.87400 Alpha virt. eigenvalues -- 3.87510 3.89907 3.92375 3.92756 3.93839 Alpha virt. eigenvalues -- 3.95549 3.98081 3.98859 4.00256 4.02181 Alpha virt. eigenvalues -- 4.02329 4.04023 4.05577 4.05903 4.07290 Alpha virt. eigenvalues -- 4.07476 4.09358 4.09663 4.11536 4.12160 Alpha virt. eigenvalues -- 4.13453 4.16676 4.17697 4.19255 4.19997 Alpha virt. eigenvalues -- 4.21542 4.21722 4.22993 4.24567 4.28360 Alpha virt. eigenvalues -- 4.30692 4.32322 4.33106 4.35286 4.35732 Alpha virt. eigenvalues -- 4.36943 4.38885 4.39787 4.40910 4.43066 Alpha virt. eigenvalues -- 4.44672 4.45356 4.49321 4.49605 4.49918 Alpha virt. eigenvalues -- 4.52393 4.54485 4.54950 4.57634 4.58948 Alpha virt. eigenvalues -- 4.59654 4.60961 4.62719 4.63540 4.64828 Alpha virt. eigenvalues -- 4.67154 4.67632 4.69193 4.71100 4.71556 Alpha virt. eigenvalues -- 4.75002 4.76720 4.77640 4.79569 4.81376 Alpha virt. eigenvalues -- 4.83237 4.85670 4.87435 4.87871 4.92268 Alpha virt. eigenvalues -- 4.92743 4.95052 4.97300 4.97613 4.98588 Alpha virt. eigenvalues -- 4.99326 5.02385 5.02809 5.04073 5.04462 Alpha virt. eigenvalues -- 5.05865 5.08745 5.10194 5.10579 5.11442 Alpha virt. eigenvalues -- 5.14027 5.15879 5.16571 5.19098 5.19822 Alpha virt. eigenvalues -- 5.21787 5.22047 5.23969 5.26224 5.29395 Alpha virt. eigenvalues -- 5.29840 5.31413 5.32451 5.32692 5.37805 Alpha virt. eigenvalues -- 5.40062 5.43369 5.45460 5.46849 5.47657 Alpha virt. eigenvalues -- 5.51138 5.52161 5.53484 5.59738 5.62431 Alpha virt. eigenvalues -- 5.63086 5.64316 5.68549 5.70012 5.74871 Alpha virt. eigenvalues -- 5.76416 5.80209 5.81389 5.85819 5.91513 Alpha virt. eigenvalues -- 5.93139 5.95354 5.96686 5.98069 5.99859 Alpha virt. eigenvalues -- 6.00942 6.01876 6.07526 6.08505 6.12707 Alpha virt. eigenvalues -- 6.16108 6.21026 6.24270 6.26673 6.28536 Alpha virt. eigenvalues -- 6.31136 6.32317 6.35071 6.44333 6.45560 Alpha virt. eigenvalues -- 6.47584 6.49646 6.51423 6.53340 6.54666 Alpha virt. eigenvalues -- 6.57628 6.60307 6.62381 6.64924 6.66795 Alpha virt. eigenvalues -- 6.67170 6.70477 6.71934 6.73833 6.77873 Alpha virt. eigenvalues -- 6.78904 6.80561 6.81640 6.90117 6.92930 Alpha virt. eigenvalues -- 6.93466 6.97164 6.98225 7.00594 7.03574 Alpha virt. eigenvalues -- 7.05022 7.09225 7.12984 7.17828 7.19198 Alpha virt. eigenvalues -- 7.22077 7.25840 7.28797 7.31180 7.33590 Alpha virt. eigenvalues -- 7.39161 7.46321 7.48227 7.64088 7.73157 Alpha virt. eigenvalues -- 7.80935 7.85309 7.96309 8.23658 8.34091 Alpha virt. eigenvalues -- 8.37673 13.54445 15.14557 15.41750 15.60053 Alpha virt. eigenvalues -- 17.36505 17.74853 17.86137 18.45694 18.96438 Beta occ. eigenvalues -- -19.36525 -19.32632 -19.32147 -19.30561 -10.35652 Beta occ. eigenvalues -- -10.35341 -10.29692 -10.29181 -10.27975 -1.28051 Beta occ. eigenvalues -- -1.25012 -1.03568 -0.96634 -0.87366 -0.85809 Beta occ. eigenvalues -- -0.78125 -0.73196 -0.68127 -0.63494 -0.61795 Beta occ. eigenvalues -- -0.60545 -0.57180 -0.55966 -0.53992 -0.51804 Beta occ. eigenvalues -- -0.50446 -0.49502 -0.48843 -0.46797 -0.46065 Beta occ. eigenvalues -- -0.44901 -0.43803 -0.42103 -0.39597 -0.37037 Beta occ. eigenvalues -- -0.34660 Beta virt. eigenvalues -- -0.03290 0.02867 0.03331 0.03732 0.04465 Beta virt. eigenvalues -- 0.05289 0.05545 0.06038 0.06253 0.06954 Beta virt. eigenvalues -- 0.07654 0.08440 0.09605 0.10065 0.10771 Beta virt. eigenvalues -- 0.11644 0.11849 0.11905 0.12451 0.12576 Beta virt. eigenvalues -- 0.13137 0.13490 0.13942 0.14590 0.15247 Beta virt. eigenvalues -- 0.15322 0.15892 0.16604 0.16981 0.17182 Beta virt. eigenvalues -- 0.17850 0.18176 0.18979 0.19247 0.19577 Beta virt. eigenvalues -- 0.19871 0.21269 0.21603 0.22455 0.23338 Beta virt. eigenvalues -- 0.23574 0.23955 0.24504 0.25126 0.25517 Beta virt. eigenvalues -- 0.25860 0.26664 0.27144 0.27767 0.27918 Beta virt. eigenvalues -- 0.28537 0.28752 0.29160 0.29341 0.30378 Beta virt. eigenvalues -- 0.30604 0.31000 0.31621 0.32062 0.32674 Beta virt. eigenvalues -- 0.33104 0.33646 0.34138 0.35045 0.35608 Beta virt. eigenvalues -- 0.35938 0.36662 0.36898 0.37278 0.37697 Beta virt. eigenvalues -- 0.38031 0.38485 0.38840 0.39863 0.40120 Beta virt. eigenvalues -- 0.40631 0.40824 0.40935 0.41341 0.41685 Beta virt. eigenvalues -- 0.42312 0.42516 0.43090 0.44139 0.45154 Beta virt. eigenvalues -- 0.45677 0.45808 0.45995 0.46999 0.47217 Beta virt. eigenvalues -- 0.48136 0.48324 0.48559 0.49249 0.49891 Beta virt. eigenvalues -- 0.50870 0.51197 0.51703 0.52115 0.52922 Beta virt. eigenvalues -- 0.53413 0.54248 0.54474 0.55472 0.55970 Beta virt. eigenvalues -- 0.56283 0.56495 0.57050 0.57324 0.58099 Beta virt. eigenvalues -- 0.58810 0.59410 0.60077 0.60501 0.61361 Beta virt. eigenvalues -- 0.62117 0.62947 0.63524 0.64194 0.65046 Beta virt. eigenvalues -- 0.65855 0.66523 0.67144 0.67435 0.68310 Beta virt. eigenvalues -- 0.69295 0.70314 0.71540 0.71797 0.72885 Beta virt. eigenvalues -- 0.73211 0.73514 0.74893 0.75562 0.76362 Beta virt. eigenvalues -- 0.77174 0.77425 0.78277 0.79103 0.79376 Beta virt. eigenvalues -- 0.80001 0.80554 0.81908 0.82244 0.82561 Beta virt. eigenvalues -- 0.83306 0.84113 0.84817 0.85272 0.85674 Beta virt. eigenvalues -- 0.86617 0.86993 0.87467 0.87676 0.88185 Beta virt. eigenvalues -- 0.88649 0.88773 0.89448 0.90992 0.91670 Beta virt. eigenvalues -- 0.92334 0.92891 0.93263 0.94040 0.94795 Beta virt. eigenvalues -- 0.95828 0.96542 0.96878 0.97567 0.98580 Beta virt. eigenvalues -- 0.99405 0.99712 1.00368 1.01130 1.01740 Beta virt. eigenvalues -- 1.02184 1.02801 1.03376 1.03826 1.04512 Beta virt. eigenvalues -- 1.04974 1.05797 1.06210 1.06662 1.06988 Beta virt. eigenvalues -- 1.08877 1.09217 1.09821 1.10490 1.11137 Beta virt. eigenvalues -- 1.12165 1.13155 1.14176 1.14674 1.15219 Beta virt. eigenvalues -- 1.16350 1.16566 1.17276 1.17816 1.18351 Beta virt. eigenvalues -- 1.18916 1.19759 1.19963 1.20493 1.21335 Beta virt. eigenvalues -- 1.22123 1.23846 1.24195 1.24675 1.24996 Beta virt. eigenvalues -- 1.25614 1.26575 1.27776 1.28545 1.29144 Beta virt. eigenvalues -- 1.30381 1.30945 1.32551 1.33200 1.35566 Beta virt. eigenvalues -- 1.35877 1.36871 1.37640 1.38755 1.39238 Beta virt. eigenvalues -- 1.39937 1.40369 1.42027 1.42762 1.43379 Beta virt. eigenvalues -- 1.43829 1.44526 1.45998 1.46348 1.46707 Beta virt. eigenvalues -- 1.47659 1.48386 1.48948 1.49732 1.50318 Beta virt. eigenvalues -- 1.51156 1.52311 1.52927 1.53507 1.54086 Beta virt. eigenvalues -- 1.54798 1.55266 1.56206 1.56852 1.57533 Beta virt. eigenvalues -- 1.57994 1.59461 1.60255 1.61144 1.61642 Beta virt. eigenvalues -- 1.62379 1.63041 1.63728 1.64628 1.65096 Beta virt. eigenvalues -- 1.65963 1.67175 1.68303 1.68763 1.69851 Beta virt. eigenvalues -- 1.70248 1.71124 1.71990 1.72770 1.73880 Beta virt. eigenvalues -- 1.74299 1.75049 1.76059 1.76542 1.77933 Beta virt. eigenvalues -- 1.78511 1.78810 1.79791 1.79849 1.81768 Beta virt. eigenvalues -- 1.82214 1.82798 1.83836 1.84907 1.85118 Beta virt. eigenvalues -- 1.86576 1.87985 1.88432 1.89254 1.90851 Beta virt. eigenvalues -- 1.91639 1.92067 1.93397 1.94712 1.94886 Beta virt. eigenvalues -- 1.97232 1.97950 1.98178 1.98511 1.99466 Beta virt. eigenvalues -- 2.01411 2.02440 2.02820 2.04087 2.06166 Beta virt. eigenvalues -- 2.07502 2.08059 2.09535 2.10203 2.11344 Beta virt. eigenvalues -- 2.12040 2.12880 2.12989 2.14410 2.15431 Beta virt. eigenvalues -- 2.15785 2.17044 2.18236 2.18553 2.20111 Beta virt. eigenvalues -- 2.21333 2.21714 2.22823 2.23587 2.24237 Beta virt. eigenvalues -- 2.25186 2.26563 2.27183 2.29075 2.29784 Beta virt. eigenvalues -- 2.30943 2.31624 2.32180 2.33683 2.35492 Beta virt. eigenvalues -- 2.37063 2.37257 2.39380 2.39671 2.41136 Beta virt. eigenvalues -- 2.42837 2.43616 2.44468 2.44638 2.47488 Beta virt. eigenvalues -- 2.49161 2.50049 2.51442 2.53373 2.55499 Beta virt. eigenvalues -- 2.57302 2.57736 2.59278 2.61787 2.63625 Beta virt. eigenvalues -- 2.65831 2.66223 2.67805 2.70530 2.72200 Beta virt. eigenvalues -- 2.74144 2.75563 2.76916 2.79836 2.80099 Beta virt. eigenvalues -- 2.82000 2.83457 2.84703 2.88294 2.88657 Beta virt. eigenvalues -- 2.90715 2.91986 2.94958 2.97679 3.00148 Beta virt. eigenvalues -- 3.01957 3.02900 3.06610 3.07811 3.08600 Beta virt. eigenvalues -- 3.11976 3.14516 3.15949 3.16783 3.19372 Beta virt. eigenvalues -- 3.20620 3.23962 3.25197 3.25967 3.27193 Beta virt. eigenvalues -- 3.30008 3.33020 3.34670 3.35197 3.35766 Beta virt. eigenvalues -- 3.36807 3.38506 3.40857 3.43486 3.43791 Beta virt. eigenvalues -- 3.44975 3.45485 3.46671 3.47580 3.48724 Beta virt. eigenvalues -- 3.49447 3.51632 3.52018 3.53048 3.54452 Beta virt. eigenvalues -- 3.55951 3.57324 3.60031 3.61841 3.62491 Beta virt. eigenvalues -- 3.63413 3.63717 3.65172 3.67495 3.68377 Beta virt. eigenvalues -- 3.69651 3.71203 3.71400 3.72181 3.73810 Beta virt. eigenvalues -- 3.75385 3.76742 3.77245 3.78348 3.79253 Beta virt. eigenvalues -- 3.81526 3.82849 3.82927 3.84428 3.85819 Beta virt. eigenvalues -- 3.87444 3.87583 3.89963 3.92402 3.92799 Beta virt. eigenvalues -- 3.93920 3.95657 3.98213 3.98899 4.00293 Beta virt. eigenvalues -- 4.02236 4.02559 4.04069 4.05647 4.06033 Beta virt. eigenvalues -- 4.07317 4.07580 4.09409 4.09720 4.11705 Beta virt. eigenvalues -- 4.12234 4.13522 4.16719 4.17753 4.19428 Beta virt. eigenvalues -- 4.20078 4.21593 4.21916 4.23088 4.24783 Beta virt. eigenvalues -- 4.28524 4.30957 4.32518 4.33232 4.35472 Beta virt. eigenvalues -- 4.35836 4.37112 4.38977 4.39903 4.42551 Beta virt. eigenvalues -- 4.43134 4.44715 4.45449 4.49574 4.49788 Beta virt. eigenvalues -- 4.50171 4.52681 4.54525 4.55158 4.58443 Beta virt. eigenvalues -- 4.59044 4.60065 4.61105 4.62810 4.63648 Beta virt. eigenvalues -- 4.64946 4.67331 4.67782 4.69441 4.71412 Beta virt. eigenvalues -- 4.72104 4.75500 4.76842 4.78037 4.79805 Beta virt. eigenvalues -- 4.81434 4.83583 4.85839 4.87732 4.87977 Beta virt. eigenvalues -- 4.92450 4.93106 4.95250 4.97538 4.97684 Beta virt. eigenvalues -- 4.98746 4.99371 5.02510 5.02921 5.04196 Beta virt. eigenvalues -- 5.04512 5.05954 5.08865 5.10293 5.10644 Beta virt. eigenvalues -- 5.11503 5.14079 5.15933 5.16654 5.19176 Beta virt. eigenvalues -- 5.19870 5.21817 5.22078 5.24034 5.26295 Beta virt. eigenvalues -- 5.29446 5.29877 5.31477 5.32477 5.32755 Beta virt. eigenvalues -- 5.37864 5.40088 5.43406 5.45530 5.46924 Beta virt. eigenvalues -- 5.47687 5.51182 5.52185 5.53516 5.59776 Beta virt. eigenvalues -- 5.62454 5.63225 5.64420 5.68623 5.70218 Beta virt. eigenvalues -- 5.74932 5.76553 5.80532 5.82021 5.85972 Beta virt. eigenvalues -- 5.91938 5.93265 5.96487 5.97073 5.98298 Beta virt. eigenvalues -- 6.00487 6.01613 6.02261 6.07777 6.09008 Beta virt. eigenvalues -- 6.12922 6.16599 6.23791 6.25081 6.28959 Beta virt. eigenvalues -- 6.30567 6.32279 6.33269 6.35879 6.45607 Beta virt. eigenvalues -- 6.46034 6.47967 6.50083 6.52164 6.54702 Beta virt. eigenvalues -- 6.55761 6.57731 6.60856 6.63983 6.65297 Beta virt. eigenvalues -- 6.67671 6.68651 6.71074 6.73362 6.74015 Beta virt. eigenvalues -- 6.79005 6.80793 6.84675 6.85107 6.90219 Beta virt. eigenvalues -- 6.93491 6.94325 6.97296 7.00984 7.02808 Beta virt. eigenvalues -- 7.03924 7.06278 7.09856 7.13427 7.19752 Beta virt. eigenvalues -- 7.20681 7.23985 7.26938 7.29231 7.32561 Beta virt. eigenvalues -- 7.34703 7.40580 7.46831 7.50707 7.64162 Beta virt. eigenvalues -- 7.73185 7.81017 7.86264 7.97499 8.23688 Beta virt. eigenvalues -- 8.34919 8.37862 13.57308 15.15029 15.42571 Beta virt. eigenvalues -- 15.60178 17.36520 17.74849 17.86163 18.45703 Beta virt. eigenvalues -- 18.96437 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.251453 0.481060 0.352499 0.321120 -0.379484 -0.135953 2 H 0.481060 0.543772 -0.022452 -0.048950 -0.044624 -0.054206 3 H 0.352499 -0.022452 0.344639 0.008431 0.032432 -0.001015 4 H 0.321120 -0.048950 0.008431 0.477586 -0.014096 -0.006838 5 C -0.379484 -0.044624 0.032432 -0.014096 5.956866 0.333115 6 H -0.135953 -0.054206 -0.001015 -0.006838 0.333115 0.725705 7 C 0.078828 -0.034764 -0.013948 -0.047884 -0.200348 -0.156947 8 H 0.027532 -0.004814 0.002514 0.004177 -0.081730 -0.042238 9 C -0.099507 0.010589 -0.004462 -0.021303 0.181422 0.024893 10 H 0.001335 0.001283 -0.000221 0.001760 0.001318 0.001527 11 H -0.011316 0.001276 -0.006281 -0.028526 -0.047062 -0.002842 12 C 0.028301 -0.000785 -0.000886 0.018486 -0.057891 0.005608 13 H 0.011855 -0.001627 0.000314 0.009262 -0.017345 0.005980 14 H -0.002166 -0.000319 0.000105 -0.001988 0.008189 0.001246 15 H 0.002043 0.000811 -0.000262 0.000003 -0.002326 -0.000956 16 O 0.039671 0.018562 -0.007595 0.015114 -0.054706 -0.174340 17 O 0.018012 -0.002505 0.002982 0.000630 -0.143286 -0.002570 18 H -0.009267 -0.000124 -0.000292 -0.001259 0.012693 -0.001682 19 O 0.018087 0.010867 0.003352 0.006459 0.048542 0.005853 20 O -0.024695 0.001601 0.003863 -0.001216 0.074501 -0.005673 7 8 9 10 11 12 1 C 0.078828 0.027532 -0.099507 0.001335 -0.011316 0.028301 2 H -0.034764 -0.004814 0.010589 0.001283 0.001276 -0.000785 3 H -0.013948 0.002514 -0.004462 -0.000221 -0.006281 -0.000886 4 H -0.047884 0.004177 -0.021303 0.001760 -0.028526 0.018486 5 C -0.200348 -0.081730 0.181422 0.001318 -0.047062 -0.057891 6 H -0.156947 -0.042238 0.024893 0.001527 -0.002842 0.005608 7 C 6.031030 0.360908 -0.217226 -0.164902 0.039343 0.010136 8 H 0.360908 0.695087 -0.129464 -0.069184 0.005829 0.014236 9 C -0.217226 -0.129464 5.800665 0.470533 0.430468 -0.065498 10 H -0.164902 -0.069184 0.470533 0.680605 -0.096208 -0.087510 11 H 0.039343 0.005829 0.430468 -0.096208 0.660771 -0.053506 12 C 0.010136 0.014236 -0.065498 -0.087510 -0.053506 5.905582 13 H -0.052950 -0.003692 0.039073 0.009364 -0.013651 0.312497 14 H -0.013194 0.000190 -0.045552 -0.010352 -0.014399 0.479535 15 H -0.005436 0.002742 0.024082 -0.008499 0.005783 0.398325 16 O 0.082851 0.007735 -0.006027 0.005414 0.006012 -0.016905 17 O 0.041899 -0.049945 -0.011258 0.001189 -0.005145 0.016479 18 H 0.021687 0.006723 -0.000666 -0.000169 0.000359 -0.000951 19 O -0.136581 -0.145055 0.022336 0.040396 0.002947 0.014840 20 O -0.139071 0.053072 -0.014400 -0.007189 -0.004441 -0.007159 13 14 15 16 17 18 1 C 0.011855 -0.002166 0.002043 0.039671 0.018012 -0.009267 2 H -0.001627 -0.000319 0.000811 0.018562 -0.002505 -0.000124 3 H 0.000314 0.000105 -0.000262 -0.007595 0.002982 -0.000292 4 H 0.009262 -0.001988 0.000003 0.015114 0.000630 -0.001259 5 C -0.017345 0.008189 -0.002326 -0.054706 -0.143286 0.012693 6 H 0.005980 0.001246 -0.000956 -0.174340 -0.002570 -0.001682 7 C -0.052950 -0.013194 -0.005436 0.082851 0.041899 0.021687 8 H -0.003692 0.000190 0.002742 0.007735 -0.049945 0.006723 9 C 0.039073 -0.045552 0.024082 -0.006027 -0.011258 -0.000666 10 H 0.009364 -0.010352 -0.008499 0.005414 0.001189 -0.000169 11 H -0.013651 -0.014399 0.005783 0.006012 -0.005145 0.000359 12 C 0.312497 0.479535 0.398325 -0.016905 0.016479 -0.000951 13 H 0.368638 -0.012956 0.007216 -0.000866 0.004324 -0.000220 14 H -0.012956 0.432271 -0.012794 -0.002135 0.002504 -0.000264 15 H 0.007216 -0.012794 0.367921 0.000855 -0.004550 0.000592 16 O -0.000866 -0.002135 0.000855 8.780148 -0.194723 0.013123 17 O 0.004324 0.002504 -0.004550 -0.194723 8.441141 0.164058 18 H -0.000220 -0.000264 0.000592 0.013123 0.164058 0.656051 19 O 0.002779 -0.000520 0.002218 -0.006207 0.013762 -0.001641 20 O 0.000057 0.000431 -0.001542 0.008498 -0.008693 -0.001218 19 20 1 C 0.018087 -0.024695 2 H 0.010867 0.001601 3 H 0.003352 0.003863 4 H 0.006459 -0.001216 5 C 0.048542 0.074501 6 H 0.005853 -0.005673 7 C -0.136581 -0.139071 8 H -0.145055 0.053072 9 C 0.022336 -0.014400 10 H 0.040396 -0.007189 11 H 0.002947 -0.004441 12 C 0.014840 -0.007159 13 H 0.002779 0.000057 14 H -0.000520 0.000431 15 H 0.002218 -0.001542 16 O -0.006207 0.008498 17 O 0.013762 -0.008693 18 H -0.001641 -0.001218 19 O 8.662040 -0.292248 20 O -0.292248 8.771689 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.002517 0.000600 -0.000448 0.001451 -0.005281 0.003141 2 H 0.000600 0.000998 -0.000408 0.000360 -0.003019 0.000851 3 H -0.000448 -0.000408 -0.001009 0.000084 -0.002906 0.000205 4 H 0.001451 0.000360 0.000084 0.001050 -0.006642 0.000015 5 C -0.005281 -0.003019 -0.002906 -0.006642 0.033997 -0.011758 6 H 0.003141 0.000851 0.000205 0.000015 -0.011758 0.001783 7 C -0.007840 0.001526 0.003450 0.004398 0.019918 0.003200 8 H 0.004269 0.000260 0.000590 0.000783 -0.018840 0.003080 9 C -0.001185 -0.000101 -0.000090 -0.001817 0.013511 -0.001894 10 H -0.003429 0.000093 -0.000391 -0.000662 0.008471 -0.000638 11 H 0.001504 -0.000033 0.001016 0.001540 0.007620 0.000405 12 C 0.001012 -0.000025 -0.000029 -0.000207 -0.006470 0.000356 13 H 0.001245 -0.000057 0.000078 0.000141 -0.004077 0.000056 14 H 0.000376 -0.000006 0.000002 -0.000037 -0.001767 -0.000001 15 H -0.000265 0.000016 -0.000024 -0.000038 0.000983 0.000081 16 O -0.003116 -0.000139 -0.000041 -0.000523 0.009150 -0.002808 17 O -0.000203 0.000116 -0.000017 0.000013 0.000860 0.000355 18 H 0.000171 0.000009 0.000022 0.000033 -0.000662 0.000443 19 O 0.010125 -0.000292 0.001084 0.000616 -0.027135 0.002899 20 O -0.004889 -0.000373 -0.001167 -0.000490 0.003039 0.000743 7 8 9 10 11 12 1 C -0.007840 0.004269 -0.001185 -0.003429 0.001504 0.001012 2 H 0.001526 0.000260 -0.000101 0.000093 -0.000033 -0.000025 3 H 0.003450 0.000590 -0.000090 -0.000391 0.001016 -0.000029 4 H 0.004398 0.000783 -0.001817 -0.000662 0.001540 -0.000207 5 C 0.019918 -0.018840 0.013511 0.008471 0.007620 -0.006470 6 H 0.003200 0.003080 -0.001894 -0.000638 0.000405 0.000356 7 C 0.001029 0.020115 -0.027393 -0.038009 0.000980 0.002476 8 H 0.020115 0.035175 -0.020657 -0.010373 -0.000046 0.001665 9 C -0.027393 -0.020657 0.029057 0.015831 -0.005290 -0.003965 10 H -0.038009 -0.010373 0.015831 0.033235 -0.010239 0.000539 11 H 0.000980 -0.000046 -0.005290 -0.010239 -0.012231 0.009845 12 C 0.002476 0.001665 -0.003965 0.000539 0.009845 -0.004278 13 H 0.003770 0.000862 -0.001746 -0.002089 0.002394 -0.000256 14 H 0.001641 -0.000039 0.001606 -0.001006 0.002771 -0.002202 15 H -0.000835 0.000622 -0.000586 0.000475 -0.000797 0.000407 16 O -0.003465 -0.003613 0.001414 0.001179 -0.000506 -0.000302 17 O -0.000812 0.000512 -0.000108 -0.000146 0.000128 -0.000235 18 H 0.000130 0.000017 -0.000004 -0.000009 -0.000030 0.000062 19 O -0.017766 -0.012830 0.017205 0.011932 -0.000574 0.001176 20 O 0.014552 0.004438 -0.009162 -0.002030 0.000478 0.000201 13 14 15 16 17 18 1 C 0.001245 0.000376 -0.000265 -0.003116 -0.000203 0.000171 2 H -0.000057 -0.000006 0.000016 -0.000139 0.000116 0.000009 3 H 0.000078 0.000002 -0.000024 -0.000041 -0.000017 0.000022 4 H 0.000141 -0.000037 -0.000038 -0.000523 0.000013 0.000033 5 C -0.004077 -0.001767 0.000983 0.009150 0.000860 -0.000662 6 H 0.000056 -0.000001 0.000081 -0.002808 0.000355 0.000443 7 C 0.003770 0.001641 -0.000835 -0.003465 -0.000812 0.000130 8 H 0.000862 -0.000039 0.000622 -0.003613 0.000512 0.000017 9 C -0.001746 0.001606 -0.000586 0.001414 -0.000108 -0.000004 10 H -0.002089 -0.001006 0.000475 0.001179 -0.000146 -0.000009 11 H 0.002394 0.002771 -0.000797 -0.000506 0.000128 -0.000030 12 C -0.000256 -0.002202 0.000407 -0.000302 -0.000235 0.000062 13 H 0.001008 -0.000480 0.000315 -0.000601 0.000126 0.000022 14 H -0.000480 -0.001825 0.000775 -0.000043 0.000001 0.000006 15 H 0.000315 0.000775 -0.000751 0.000172 -0.000105 0.000014 16 O -0.000601 -0.000043 0.000172 0.007537 -0.000380 -0.000826 17 O 0.000126 0.000001 -0.000105 -0.000380 -0.000774 0.000487 18 H 0.000022 0.000006 0.000014 -0.000826 0.000487 0.000163 19 O -0.000197 -0.000071 -0.000134 -0.001619 -0.000018 0.000136 20 O 0.000007 0.000021 0.000132 0.001146 0.000339 -0.000060 19 20 1 C 0.010125 -0.004889 2 H -0.000292 -0.000373 3 H 0.001084 -0.001167 4 H 0.000616 -0.000490 5 C -0.027135 0.003039 6 H 0.002899 0.000743 7 C -0.017766 0.014552 8 H -0.012830 0.004438 9 C 0.017205 -0.009162 10 H 0.011932 -0.002030 11 H -0.000574 0.000478 12 C 0.001176 0.000201 13 H -0.000197 0.000007 14 H -0.000071 0.000021 15 H -0.000134 0.000132 16 O -0.001619 0.001146 17 O -0.000018 0.000339 18 H 0.000136 -0.000060 19 O 0.470079 -0.168466 20 O -0.168466 0.868981 Mulliken charges and spin densities: 1 2 1 C -0.969409 -0.000245 2 H 0.145348 0.000379 3 H 0.306283 0.000000 4 H 0.309031 0.000068 5 C 0.393820 0.008993 6 H 0.481333 0.000515 7 C 0.516570 -0.018936 8 H 0.345378 0.005989 9 C -0.388697 0.004626 10 H 0.229511 0.002735 11 H 0.130588 -0.001062 12 C -0.912933 -0.000231 13 H 0.331947 0.000520 14 H 0.192169 -0.000279 15 H 0.223774 0.000457 16 O -0.514477 0.002615 17 O -0.284308 0.000140 18 H 0.142467 0.000124 19 O -0.272229 0.286150 20 O -0.406168 0.707442 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.208746 0.000202 5 C 0.875152 0.009508 7 C 0.861948 -0.012946 9 C -0.028598 0.006298 12 C -0.165042 0.000467 16 O -0.514477 0.002615 17 O -0.141840 0.000264 19 O -0.272229 0.286150 20 O -0.406168 0.707442 APT charges: 1 1 C -0.005915 2 H 0.003885 3 H 0.019792 4 H 0.011723 5 C 0.420172 6 H -0.040688 7 C 0.319842 8 H -0.009613 9 C 0.058050 10 H -0.018981 11 H -0.015868 12 C 0.056587 13 H 0.008009 14 H -0.020999 15 H -0.005772 16 O -0.318858 17 O -0.296441 18 H 0.243751 19 O -0.290181 20 O -0.118494 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029485 5 C 0.379483 7 C 0.310229 9 C 0.023201 12 C 0.037825 16 O -0.318858 17 O -0.052690 19 O -0.290181 20 O -0.118494 Electronic spatial extent (au): = 1287.7721 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6460 Y= -0.0930 Z= 1.0161 Tot= 1.9366 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5170 YY= -47.3277 ZZ= -53.2434 XY= 3.3287 XZ= 1.0359 YZ= -0.2718 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.4877 YY= 7.7017 ZZ= 1.7860 XY= 3.3287 XZ= 1.0359 YZ= -0.2718 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.3508 YYY= -28.4737 ZZZ= -3.6761 XYY= -10.8692 XXY= -2.6290 XXZ= 0.7021 XZZ= 2.2017 YZZ= -4.5630 YYZ= -7.4437 XYZ= -5.2645 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.3129 YYYY= -519.5527 ZZZZ= -352.7234 XXXY= 29.0418 XXXZ= 8.7289 YYYX= 45.4207 YYYZ= 26.6522 ZZZX= -1.2231 ZZZY= 5.7916 XXYY= -192.8410 XXZZ= -168.1401 YYZZ= -149.6915 XXYZ= 5.2287 YYXZ= 12.1848 ZZXY= 8.3497 N-N= 5.099530846278D+02 E-N=-2.186808018678D+03 KE= 4.950175048587D+02 Exact polarizability: 85.259 -4.392 84.035 0.305 3.309 79.043 Approx polarizability: 87.384 -3.600 87.890 -0.293 6.046 87.068 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00026 -0.29322 -0.10463 -0.09781 2 H(1) 0.00007 0.31593 0.11273 0.10538 3 H(1) 0.00006 0.27456 0.09797 0.09158 4 H(1) 0.00029 1.31269 0.46840 0.43787 5 C(13) 0.00406 4.56239 1.62797 1.52185 6 H(1) -0.00010 -0.43160 -0.15400 -0.14397 7 C(13) -0.01016 -11.42613 -4.07713 -3.81135 8 H(1) 0.00314 14.02284 5.00370 4.67751 9 C(13) 0.00052 0.58221 0.20775 0.19420 10 H(1) -0.00010 -0.42832 -0.15284 -0.14287 11 H(1) -0.00012 -0.51814 -0.18489 -0.17283 12 C(13) -0.00034 -0.38666 -0.13797 -0.12898 13 H(1) 0.00004 0.20013 0.07141 0.06675 14 H(1) -0.00001 -0.05597 -0.01997 -0.01867 15 H(1) 0.00010 0.42902 0.15308 0.14310 16 O(17) 0.00030 -0.18136 -0.06471 -0.06050 17 O(17) 0.00074 -0.44881 -0.16015 -0.14971 18 H(1) 0.00011 0.47913 0.17097 0.15982 19 O(17) 0.04008 -24.29370 -8.66859 -8.10350 20 O(17) 0.03920 -23.76262 -8.47909 -7.92636 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002735 -0.003753 0.001017 2 Atom 0.000646 -0.001641 0.000995 3 Atom -0.001689 -0.004534 0.006223 4 Atom 0.001354 -0.001776 0.000422 5 Atom -0.002879 0.015473 -0.012594 6 Atom 0.009693 -0.002157 -0.007536 7 Atom 0.016507 -0.004684 -0.011823 8 Atom 0.012787 -0.007411 -0.005376 9 Atom 0.003048 0.000971 -0.004019 10 Atom -0.001604 0.006586 -0.004982 11 Atom -0.000004 0.002008 -0.002005 12 Atom 0.001136 0.000186 -0.001322 13 Atom 0.001876 -0.000550 -0.001326 14 Atom 0.000623 0.000415 -0.001038 15 Atom 0.001719 -0.000450 -0.001268 16 Atom -0.005656 0.012668 -0.007011 17 Atom 0.003960 -0.001405 -0.002555 18 Atom 0.002022 -0.000598 -0.001424 19 Atom -0.701017 -0.174181 0.875198 20 Atom -1.347002 -0.263952 1.610954 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000174 -0.004694 -0.000565 2 Atom 0.000936 -0.002702 -0.000950 3 Atom 0.000118 -0.005620 0.000001 4 Atom -0.000787 -0.002984 0.000828 5 Atom 0.009096 -0.007524 -0.014840 6 Atom 0.008320 -0.007975 -0.002467 7 Atom -0.005239 0.000505 -0.000441 8 Atom -0.005090 0.010622 -0.001308 9 Atom -0.008418 -0.002789 0.002558 10 Atom -0.006207 0.000668 -0.001518 11 Atom -0.005148 -0.002972 0.003450 12 Atom -0.002127 -0.000451 0.000218 13 Atom -0.001559 -0.000434 0.000214 14 Atom -0.001586 -0.000078 0.000011 15 Atom -0.001855 0.000895 -0.000526 16 Atom 0.012127 -0.005575 -0.009138 17 Atom 0.002504 0.000289 -0.000389 18 Atom 0.001731 0.000642 0.000445 19 Atom 0.216655 -0.333106 -1.084588 20 Atom 0.444330 -0.666949 -1.977771 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0039 -0.521 -0.186 -0.174 0.1647 0.9494 0.2673 1 C(13) Bbb -0.0028 -0.374 -0.134 -0.125 0.6211 -0.3104 0.7196 Bcc 0.0067 0.895 0.319 0.299 0.7662 0.0475 -0.6408 Baa -0.0020 -1.054 -0.376 -0.352 -0.3990 0.9142 -0.0705 2 H(1) Bbb -0.0019 -1.001 -0.357 -0.334 0.6306 0.3294 0.7027 Bcc 0.0039 2.055 0.733 0.686 -0.6657 -0.2359 0.7080 Baa -0.0047 -2.497 -0.891 -0.833 0.7237 -0.5806 0.3731 3 H(1) Bbb -0.0045 -2.379 -0.849 -0.794 0.5138 0.8142 0.2703 Bcc 0.0091 4.877 1.740 1.627 -0.4607 -0.0039 0.8876 Baa -0.0022 -1.172 -0.418 -0.391 0.4972 -0.4848 0.7195 4 H(1) Bbb -0.0019 -1.029 -0.367 -0.343 0.4469 0.8539 0.2665 Bcc 0.0041 2.202 0.786 0.734 0.7437 -0.1891 -0.6413 Baa -0.0198 -2.654 -0.947 -0.885 0.2327 0.3257 0.9164 5 C(13) Bbb -0.0065 -0.875 -0.312 -0.292 0.9017 -0.4254 -0.0777 Bcc 0.0263 3.529 1.259 1.177 0.3645 0.8444 -0.3927 Baa -0.0108 -5.742 -2.049 -1.915 0.4070 -0.1345 0.9035 6 H(1) Bbb -0.0060 -3.207 -1.144 -1.070 -0.3325 0.8994 0.2837 Bcc 0.0168 8.948 3.193 2.985 0.8508 0.4158 -0.3213 Baa -0.0119 -1.590 -0.567 -0.530 -0.0074 0.0560 0.9984 7 C(13) Bbb -0.0059 -0.791 -0.282 -0.264 0.2285 0.9721 -0.0528 Bcc 0.0177 2.381 0.850 0.794 0.9735 -0.2278 0.0200 Baa -0.0107 -5.685 -2.029 -1.896 -0.4489 -0.3780 0.8097 8 H(1) Bbb -0.0081 -4.295 -1.533 -1.433 0.0045 0.9052 0.4250 Bcc 0.0187 9.980 3.561 3.329 0.8936 -0.1944 0.4047 Baa -0.0065 -0.869 -0.310 -0.290 0.6546 0.7547 -0.0427 9 C(13) Bbb -0.0049 -0.663 -0.237 -0.221 0.2072 -0.1248 0.9703 Bcc 0.0114 1.532 0.547 0.511 0.7270 -0.6440 -0.2381 Baa -0.0052 -2.788 -0.995 -0.930 0.3262 0.2872 0.9006 10 H(1) Bbb -0.0049 -2.606 -0.930 -0.869 0.8200 0.3880 -0.4208 Bcc 0.0101 5.393 1.925 1.799 -0.4703 0.8757 -0.1089 Baa -0.0043 -2.282 -0.814 -0.761 0.8117 0.4931 0.3129 11 H(1) Bbb -0.0040 -2.128 -0.759 -0.710 -0.0203 -0.5116 0.8590 Bcc 0.0083 4.410 1.574 1.471 -0.5837 0.7036 0.4053 Baa -0.0016 -0.212 -0.076 -0.071 0.5892 0.6504 0.4794 12 C(13) Bbb -0.0013 -0.177 -0.063 -0.059 -0.2218 -0.4403 0.8700 Bcc 0.0029 0.389 0.139 0.130 0.7770 -0.6189 -0.1152 Baa -0.0014 -0.739 -0.264 -0.246 0.0986 -0.0702 0.9926 13 H(1) Bbb -0.0013 -0.700 -0.250 -0.234 0.4413 0.8971 0.0196 Bcc 0.0027 1.439 0.513 0.480 0.8919 -0.4361 -0.1195 Baa -0.0011 -0.588 -0.210 -0.196 0.5650 0.5861 0.5807 14 H(1) Bbb -0.0010 -0.537 -0.192 -0.179 -0.3847 -0.4355 0.8139 Bcc 0.0021 1.126 0.402 0.376 0.7299 -0.6832 -0.0206 Baa -0.0015 -0.815 -0.291 -0.272 0.1616 0.6436 0.7481 15 H(1) Bbb -0.0015 -0.804 -0.287 -0.268 -0.5132 -0.5927 0.6207 Bcc 0.0030 1.619 0.578 0.540 0.8429 -0.4843 0.2346 Baa -0.0122 0.885 0.316 0.295 0.8357 -0.2228 0.5020 16 O(17) Bbb -0.0103 0.747 0.266 0.249 -0.3450 0.4982 0.7954 Bcc 0.0226 -1.632 -0.582 -0.544 0.4273 0.8379 -0.3395 Baa -0.0029 0.213 0.076 0.071 -0.2471 0.5934 0.7660 17 O(17) Bbb -0.0020 0.145 0.052 0.048 -0.2701 0.7170 -0.6426 Bcc 0.0049 -0.358 -0.128 -0.119 0.9306 0.3656 0.0169 Baa -0.0016 -0.870 -0.310 -0.290 0.1152 -0.5501 0.8271 18 H(1) Bbb -0.0014 -0.740 -0.264 -0.247 -0.4604 0.7082 0.5352 Bcc 0.0030 1.610 0.574 0.537 0.8802 0.4425 0.1717 Baa -0.8548 61.854 22.071 20.632 -0.0743 0.8513 0.5194 19 O(17) Bbb -0.7684 55.604 19.841 18.548 0.9829 -0.0255 0.1824 Bcc 1.6233 -117.458 -41.912 -39.180 -0.1685 -0.5241 0.8348 Baa -1.5261 110.427 39.403 36.835 -0.4973 0.7777 0.3846 20 O(17) Bbb -1.4834 107.341 38.302 35.805 0.8485 0.3435 0.4025 Bcc 3.0095 -217.768 -77.705 -72.640 -0.1809 -0.5265 0.8307 --------------------------------------------------------------------------------- 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 --- -8.7229 -4.0145 -0.0010 -0.0003 0.0008 0.9773 Low frequencies --- 56.9330 90.6143 111.4461 Diagonal vibrational polarizability: 60.3158806 11.2297640 28.2335952 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 -- 56.9317 90.6137 111.4457 Red. masses -- 4.3588 3.1711 3.5910 Frc consts -- 0.0083 0.0153 0.0263 IR Inten -- 2.9282 1.4234 0.5882 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.16 0.00 -0.06 -0.05 0.06 0.12 -0.10 -0.05 2 1 0.20 -0.19 -0.03 -0.01 -0.08 0.04 0.24 -0.18 -0.08 3 1 0.22 -0.21 -0.08 -0.08 0.01 0.09 0.13 -0.04 -0.11 4 1 0.22 -0.16 0.11 -0.12 -0.10 0.07 0.06 -0.18 0.07 5 6 0.03 -0.06 -0.03 -0.02 -0.02 0.06 0.03 0.01 -0.07 6 1 -0.02 -0.08 -0.14 0.00 -0.01 0.05 0.04 0.04 -0.17 7 6 0.02 -0.03 0.00 -0.01 0.01 0.08 -0.04 0.08 -0.04 8 1 0.09 -0.04 -0.01 -0.03 0.04 0.08 -0.10 0.15 -0.05 9 6 -0.07 -0.05 -0.04 0.00 0.00 0.12 -0.02 0.06 0.09 10 1 -0.02 -0.03 0.04 0.17 0.01 0.31 0.08 0.11 0.25 11 1 -0.21 -0.04 -0.01 -0.22 -0.07 0.18 -0.15 -0.08 0.15 12 6 -0.04 -0.10 -0.22 0.10 0.09 -0.20 0.04 0.16 -0.06 13 1 -0.10 -0.09 -0.28 -0.08 0.00 -0.47 -0.07 0.00 -0.30 14 1 -0.08 -0.10 -0.28 0.08 0.07 -0.08 0.03 0.13 0.19 15 1 0.09 -0.14 -0.24 0.37 0.26 -0.31 0.21 0.43 -0.16 16 8 -0.01 0.03 0.09 -0.01 -0.03 0.03 0.02 -0.01 -0.02 17 8 -0.18 0.23 0.02 0.02 -0.06 0.04 -0.02 -0.15 0.03 18 1 -0.25 0.22 -0.10 0.03 -0.06 0.06 -0.01 -0.13 0.14 19 8 0.01 0.03 0.08 -0.01 -0.04 0.06 -0.02 0.10 -0.12 20 8 0.09 0.06 0.10 -0.02 0.10 -0.23 -0.10 -0.11 0.20 4 5 6 A A A Frequencies -- 131.3834 196.9762 215.5965 Red. masses -- 4.4841 2.2864 1.6600 Frc consts -- 0.0456 0.0523 0.0455 IR Inten -- 4.3836 7.4102 19.2108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.08 0.03 -0.10 0.05 0.03 -0.08 0.02 2 1 0.06 0.06 0.11 -0.11 -0.09 -0.05 -0.12 -0.04 -0.03 3 1 -0.05 0.19 0.10 0.07 -0.30 0.08 0.08 -0.28 0.03 4 1 -0.11 0.01 0.02 0.18 -0.01 0.14 0.19 0.03 0.06 5 6 0.06 0.00 0.10 0.00 0.04 0.02 -0.01 -0.02 0.01 6 1 0.15 0.05 0.16 -0.06 0.02 -0.05 0.03 0.01 -0.02 7 6 -0.04 0.01 0.04 0.02 0.05 0.06 -0.05 0.00 0.00 8 1 -0.15 0.01 0.06 -0.02 0.06 0.06 -0.03 -0.03 0.01 9 6 -0.05 0.00 0.05 -0.03 0.03 0.04 0.02 0.03 -0.08 10 1 -0.03 0.03 0.11 -0.04 0.05 0.05 0.03 -0.06 -0.16 11 1 -0.14 -0.01 0.07 -0.10 0.08 0.05 0.10 0.10 -0.11 12 6 -0.04 -0.06 -0.07 -0.04 -0.08 -0.05 0.03 0.13 -0.02 13 1 -0.08 -0.18 -0.21 -0.03 0.20 0.19 0.03 0.43 0.23 14 1 -0.14 -0.08 0.03 -0.03 -0.02 -0.50 0.20 0.20 -0.32 15 1 0.09 0.04 -0.12 -0.08 -0.52 0.07 -0.13 -0.15 0.09 16 8 0.09 -0.15 0.07 0.01 0.16 -0.05 -0.01 -0.10 0.03 17 8 0.15 0.26 -0.08 0.12 -0.03 0.01 0.01 0.01 -0.01 18 1 0.52 0.15 -0.37 -0.25 0.05 0.13 0.51 -0.09 -0.08 19 8 -0.01 0.00 -0.15 0.02 0.00 -0.02 -0.05 0.00 0.03 20 8 -0.16 -0.16 0.01 -0.10 -0.06 -0.03 -0.02 0.03 0.01 7 8 9 A A A Frequencies -- 237.4046 241.0975 249.1134 Red. masses -- 1.1227 1.4644 3.5382 Frc consts -- 0.0373 0.0502 0.1294 IR Inten -- 3.7435 67.9452 6.5872 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.03 0.03 0.02 -0.03 0.21 0.06 -0.04 2 1 0.45 -0.10 0.06 -0.07 0.04 -0.06 0.41 0.05 0.08 3 1 -0.07 0.51 -0.13 0.06 -0.12 -0.03 0.26 0.16 -0.27 4 1 -0.35 -0.25 -0.04 0.13 0.08 0.01 0.18 0.01 0.07 5 6 0.01 0.00 -0.03 -0.01 0.05 -0.04 -0.03 0.03 -0.04 6 1 0.02 0.01 -0.03 -0.02 0.05 -0.05 -0.01 0.05 -0.09 7 6 0.01 0.02 0.00 0.04 0.05 0.00 -0.03 0.03 -0.02 8 1 0.02 0.06 -0.01 0.07 0.08 -0.01 0.11 0.01 -0.03 9 6 0.01 0.01 0.05 0.01 0.03 0.03 -0.02 0.05 -0.08 10 1 0.02 0.03 0.09 -0.02 0.08 0.04 -0.06 0.02 -0.15 11 1 -0.04 -0.02 0.06 -0.03 0.03 0.03 0.03 0.10 -0.10 12 6 0.01 -0.01 0.00 -0.02 -0.09 0.00 -0.05 0.04 0.01 13 1 0.01 0.21 0.18 0.01 -0.23 -0.09 -0.01 -0.16 -0.11 14 1 0.07 0.04 -0.31 -0.15 -0.12 0.09 -0.11 0.00 0.27 15 1 -0.04 -0.30 0.08 0.06 -0.01 -0.04 -0.05 0.28 -0.05 16 8 0.00 -0.01 -0.01 -0.01 0.05 -0.02 -0.01 -0.03 -0.01 17 8 -0.04 -0.01 -0.01 -0.07 -0.02 0.02 0.14 0.00 -0.04 18 1 0.11 -0.03 -0.01 0.86 -0.18 0.08 -0.38 0.09 -0.07 19 8 0.00 -0.01 0.03 0.02 -0.04 0.06 -0.09 -0.14 0.23 20 8 -0.01 -0.01 0.00 -0.03 -0.02 -0.02 -0.12 -0.02 -0.04 10 11 12 A A A Frequencies -- 290.9702 314.9475 388.1348 Red. masses -- 2.1531 2.3260 3.6346 Frc consts -- 0.1074 0.1359 0.3226 IR Inten -- 8.1509 1.2798 1.1068 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.08 0.11 0.15 -0.04 0.07 0.00 0.06 2 1 0.34 -0.24 0.08 -0.03 0.31 0.13 0.25 -0.03 0.14 3 1 -0.04 0.22 0.00 0.21 -0.03 -0.18 0.16 0.02 -0.19 4 1 -0.25 -0.31 0.17 0.33 0.32 -0.08 0.11 -0.02 0.25 5 6 -0.04 -0.01 0.06 -0.04 -0.05 0.00 -0.16 0.04 0.04 6 1 -0.13 -0.06 0.03 -0.11 -0.11 0.06 -0.16 0.05 -0.01 7 6 -0.03 -0.09 -0.01 -0.05 -0.10 -0.02 -0.08 0.02 0.02 8 1 -0.05 -0.18 0.02 -0.06 -0.04 -0.03 -0.17 0.04 0.02 9 6 -0.04 -0.07 -0.10 -0.08 -0.13 0.14 0.18 0.03 0.01 10 1 -0.05 -0.12 -0.16 0.03 -0.08 0.32 0.18 -0.04 -0.07 11 1 0.04 -0.03 -0.12 -0.18 -0.28 0.19 0.24 0.05 0.00 12 6 -0.04 0.05 0.01 -0.01 0.04 0.01 0.19 -0.18 0.01 13 1 -0.05 -0.02 -0.06 -0.15 0.25 0.03 0.29 -0.34 -0.02 14 1 0.05 0.04 0.22 0.17 0.08 -0.15 -0.07 -0.22 -0.02 15 1 -0.09 0.26 -0.03 0.02 -0.06 0.03 0.29 -0.26 0.00 16 8 -0.04 0.16 -0.03 -0.05 0.05 -0.04 -0.16 -0.05 -0.01 17 8 0.09 0.02 0.02 0.04 0.00 -0.03 0.05 -0.01 -0.05 18 1 0.48 -0.04 0.10 0.20 -0.02 -0.01 -0.01 -0.01 -0.10 19 8 -0.02 0.00 -0.04 -0.04 -0.02 -0.03 -0.10 0.09 -0.08 20 8 0.05 0.01 0.00 0.07 0.02 0.02 0.00 0.09 0.04 13 14 15 A A A Frequencies -- 457.5126 466.0681 579.4984 Red. masses -- 6.2005 4.3197 4.1181 Frc consts -- 0.7647 0.5528 0.8148 IR Inten -- 11.0589 4.8382 1.9014 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.02 0.10 0.05 0.18 0.02 0.03 0.20 2 1 -0.07 0.16 0.12 0.24 0.12 0.40 0.03 -0.16 -0.09 3 1 -0.04 0.13 0.07 0.20 0.09 -0.10 0.01 -0.11 0.31 4 1 -0.01 0.08 -0.31 0.19 0.10 0.24 0.00 -0.05 0.46 5 6 0.17 -0.17 0.03 -0.02 -0.04 0.14 0.10 0.19 0.06 6 1 0.12 -0.21 0.09 -0.01 -0.04 0.19 0.26 0.26 0.20 7 6 0.03 -0.13 0.08 0.05 0.00 0.21 -0.09 0.02 -0.15 8 1 0.06 -0.20 0.09 -0.01 -0.06 0.23 -0.20 -0.08 -0.11 9 6 0.06 -0.18 -0.05 -0.04 0.07 -0.02 0.01 -0.02 0.00 10 1 0.08 -0.34 -0.19 -0.10 -0.05 -0.21 0.08 0.10 0.21 11 1 0.20 -0.06 -0.10 0.01 0.34 -0.09 -0.08 -0.29 0.08 12 6 0.14 -0.06 0.02 -0.08 0.06 -0.02 0.03 -0.02 0.01 13 1 0.09 -0.05 -0.03 -0.08 0.03 -0.05 0.06 -0.02 0.04 14 1 0.24 -0.05 0.11 -0.07 0.06 0.04 0.00 -0.02 -0.03 15 1 0.11 0.05 -0.01 -0.07 0.12 -0.04 0.01 -0.07 0.02 16 8 0.18 0.12 -0.09 -0.03 -0.05 -0.15 0.17 0.02 -0.08 17 8 -0.10 -0.01 -0.04 -0.16 -0.08 -0.19 -0.11 -0.04 -0.10 18 1 0.07 -0.03 0.10 -0.10 -0.08 -0.14 -0.10 -0.02 0.01 19 8 -0.10 0.19 0.07 0.16 0.03 -0.03 -0.19 -0.12 0.00 20 8 -0.33 0.13 0.02 0.02 -0.05 -0.03 0.07 0.01 0.02 16 17 18 A A A Frequencies -- 608.1094 784.0365 848.2637 Red. masses -- 2.9081 1.6756 1.6216 Frc consts -- 0.6336 0.6069 0.6875 IR Inten -- 2.3210 3.6178 3.9670 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.08 0.00 0.02 -0.07 -0.02 0.00 -0.11 2 1 -0.07 0.13 0.10 0.06 -0.14 -0.27 0.07 -0.05 -0.13 3 1 -0.04 0.11 -0.05 0.02 -0.09 -0.08 0.06 -0.08 -0.27 4 1 -0.01 0.05 -0.38 0.00 -0.04 0.17 0.05 0.01 0.08 5 6 0.07 -0.14 0.00 -0.01 0.15 -0.03 -0.03 0.07 0.02 6 1 0.07 -0.11 -0.11 0.06 0.19 0.02 0.07 0.12 0.05 7 6 -0.13 0.00 0.13 -0.04 0.01 0.09 -0.05 -0.01 0.15 8 1 -0.36 0.13 0.13 -0.09 0.05 0.09 -0.12 -0.10 0.18 9 6 0.02 0.15 0.06 -0.04 -0.12 0.05 0.00 -0.02 -0.06 10 1 -0.04 -0.09 -0.26 -0.27 -0.27 -0.37 0.30 -0.06 0.23 11 1 0.19 0.46 -0.05 0.32 0.20 -0.09 -0.43 -0.05 0.03 12 6 -0.01 0.01 -0.01 0.01 -0.03 0.02 0.03 -0.01 -0.04 13 1 0.02 -0.12 -0.09 -0.30 0.14 -0.18 0.32 -0.06 0.24 14 1 -0.24 -0.02 -0.07 0.27 0.02 -0.06 0.05 -0.04 0.22 15 1 0.16 -0.08 -0.03 0.26 0.07 -0.07 -0.43 0.06 0.05 16 8 0.09 0.07 -0.02 0.02 -0.02 0.01 0.05 -0.01 -0.01 17 8 0.00 0.01 0.02 0.00 0.00 0.01 -0.01 0.01 0.02 18 1 0.05 0.01 0.08 -0.03 0.01 0.00 -0.02 0.01 0.02 19 8 -0.14 -0.10 -0.05 0.02 0.00 0.00 0.01 0.00 -0.01 20 8 0.11 -0.01 0.02 0.01 -0.01 0.00 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 905.8359 954.0442 964.9829 Red. masses -- 1.8479 1.6810 5.3001 Frc consts -- 0.8934 0.9015 2.9079 IR Inten -- 5.1152 5.7727 23.2501 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 0.03 -0.03 -0.03 0.07 0.04 0.03 -0.10 2 1 -0.23 0.04 -0.14 0.01 0.13 0.36 0.01 -0.17 -0.45 3 1 -0.15 0.16 0.59 0.02 0.06 -0.13 -0.02 -0.08 0.13 4 1 -0.15 -0.08 -0.38 0.07 0.08 -0.04 -0.08 -0.11 0.05 5 6 0.12 0.04 -0.01 -0.05 -0.04 -0.04 0.05 0.07 0.06 6 1 0.02 0.06 -0.32 -0.01 0.00 -0.15 -0.12 -0.08 0.26 7 6 -0.07 0.05 0.05 0.09 0.11 0.00 0.42 -0.11 0.12 8 1 -0.12 0.09 0.05 0.01 0.28 -0.03 0.19 -0.14 0.15 9 6 -0.03 -0.04 -0.02 -0.05 -0.02 -0.02 0.10 0.04 0.04 10 1 0.04 -0.09 0.01 -0.22 0.15 -0.04 -0.01 0.18 0.06 11 1 -0.16 0.04 -0.01 -0.21 0.18 -0.03 -0.03 0.21 0.04 12 6 0.04 -0.04 -0.02 0.06 -0.10 -0.01 -0.12 0.02 -0.03 13 1 0.09 0.03 0.09 -0.10 0.21 0.07 -0.19 0.12 -0.02 14 1 0.20 -0.03 0.13 0.59 -0.03 0.17 0.01 0.04 0.02 15 1 -0.17 0.07 0.01 -0.15 0.22 -0.04 -0.19 0.12 -0.04 16 8 -0.12 0.01 0.05 0.03 -0.01 -0.03 -0.09 0.00 0.09 17 8 0.01 -0.03 -0.07 0.00 0.01 0.04 0.00 -0.03 -0.08 18 1 0.01 -0.03 -0.05 0.00 0.01 0.01 0.00 -0.03 -0.06 19 8 0.01 -0.01 0.01 -0.07 -0.02 -0.02 -0.25 -0.04 -0.10 20 8 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.04 0.02 22 23 24 A A A Frequencies -- 1021.6169 1049.1497 1052.8851 Red. masses -- 5.6561 1.9256 1.6252 Frc consts -- 3.4781 1.2488 1.0615 IR Inten -- 3.9790 1.7261 1.1305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.06 -0.09 -0.02 -0.08 0.04 -0.02 0.07 0.06 2 1 0.10 0.02 0.16 -0.06 0.20 0.45 0.05 -0.09 -0.13 3 1 0.08 -0.07 -0.54 -0.01 0.16 -0.14 0.01 -0.09 0.10 4 1 0.11 0.08 -0.05 0.09 0.10 -0.29 -0.04 -0.02 0.35 5 6 -0.02 -0.03 0.09 -0.04 0.08 -0.04 -0.03 -0.07 -0.11 6 1 0.03 -0.02 0.21 0.04 0.20 -0.40 -0.10 -0.15 0.07 7 6 -0.05 0.04 -0.06 0.01 0.04 0.04 -0.01 0.00 -0.02 8 1 -0.06 -0.14 -0.01 -0.07 -0.04 0.07 0.05 0.52 -0.15 9 6 -0.09 0.05 -0.04 0.16 -0.09 0.01 0.04 -0.05 0.07 10 1 -0.21 0.25 0.03 0.24 -0.12 0.07 0.18 -0.38 -0.14 11 1 -0.11 -0.06 -0.01 0.27 -0.27 0.02 0.04 0.27 0.00 12 6 0.09 -0.04 0.04 -0.14 0.02 -0.03 -0.04 0.02 -0.07 13 1 -0.03 0.04 -0.03 -0.20 0.04 -0.07 0.16 -0.04 0.11 14 1 0.21 -0.02 -0.02 -0.14 0.03 -0.05 -0.10 -0.02 0.13 15 1 0.20 0.00 0.01 -0.13 0.03 -0.04 -0.33 0.03 0.00 16 8 0.06 0.14 0.36 0.04 0.01 0.04 0.04 0.03 0.07 17 8 0.00 -0.11 -0.32 0.00 -0.01 -0.03 0.01 -0.01 -0.05 18 1 0.07 -0.05 0.15 0.00 0.00 0.04 0.02 -0.01 0.04 19 8 0.03 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 20 8 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1111.8187 1150.8816 1198.8474 Red. masses -- 2.2868 2.2696 2.2506 Frc consts -- 1.6655 1.7712 1.9058 IR Inten -- 3.2276 28.4236 3.8192 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.07 -0.08 -0.07 -0.04 0.07 -0.09 -0.02 2 1 0.07 -0.09 -0.18 0.12 0.05 0.28 -0.20 0.09 0.08 3 1 0.03 -0.10 -0.09 0.05 0.01 -0.39 -0.04 0.19 0.09 4 1 -0.02 -0.03 0.03 0.17 0.12 -0.08 -0.03 -0.05 -0.47 5 6 0.07 -0.07 0.14 0.17 0.05 0.10 -0.12 0.12 0.07 6 1 0.13 -0.08 0.39 0.22 0.07 0.22 -0.20 0.04 0.23 7 6 -0.10 0.06 -0.07 0.07 0.08 -0.07 0.00 -0.11 -0.12 8 1 -0.24 0.13 -0.07 -0.09 0.24 -0.09 0.03 -0.18 -0.11 9 6 0.17 0.03 0.02 -0.07 -0.09 0.06 -0.01 0.05 0.14 10 1 0.07 0.16 0.05 0.01 -0.36 -0.14 -0.16 -0.06 -0.14 11 1 0.13 -0.06 0.05 0.10 0.12 -0.03 0.04 0.43 0.04 12 6 -0.11 -0.10 -0.04 0.04 0.07 -0.04 0.02 -0.02 -0.08 13 1 -0.33 0.26 0.01 0.31 -0.16 0.07 0.17 0.06 0.15 14 1 0.41 -0.02 0.08 -0.25 0.00 0.07 0.04 -0.04 0.19 15 1 -0.26 0.27 -0.10 -0.12 -0.14 0.05 -0.30 0.06 -0.01 16 8 -0.05 0.01 -0.04 -0.11 0.00 -0.03 0.07 -0.02 -0.01 17 8 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 -0.01 18 1 -0.01 0.00 -0.03 -0.01 -0.01 -0.08 -0.02 0.01 0.04 19 8 0.05 -0.01 0.03 -0.03 -0.01 0.01 0.04 0.01 0.01 20 8 -0.01 0.02 0.01 0.01 -0.01 0.00 -0.02 0.02 0.01 28 29 30 A A A Frequencies -- 1214.9322 1270.8832 1288.7686 Red. masses -- 2.2169 7.2967 1.3764 Frc consts -- 1.9280 6.9437 1.3469 IR Inten -- 8.3688 9.0580 5.3867 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.02 -0.05 0.01 -0.03 -0.01 0.00 0.04 -0.01 2 1 -0.17 0.00 -0.20 -0.04 0.02 0.02 0.02 -0.03 -0.10 3 1 -0.02 0.05 0.19 -0.01 0.06 0.00 0.01 -0.08 0.05 4 1 -0.14 -0.14 -0.31 0.01 -0.01 -0.10 -0.06 -0.04 0.10 5 6 -0.15 -0.03 0.13 -0.02 0.02 0.02 -0.03 -0.06 0.02 6 1 -0.15 -0.09 0.42 -0.11 -0.07 0.24 0.00 0.00 -0.21 7 6 0.04 0.15 0.02 0.02 0.03 0.02 0.01 0.08 0.02 8 1 0.04 0.51 -0.06 0.01 0.39 -0.07 -0.05 -0.26 0.11 9 6 -0.02 -0.10 -0.08 -0.01 -0.05 -0.08 -0.03 -0.03 0.05 10 1 0.07 -0.09 0.03 0.05 0.00 0.03 -0.43 0.28 -0.07 11 1 0.06 -0.29 -0.05 -0.40 0.16 -0.05 0.49 -0.34 0.02 12 6 0.00 0.04 0.03 0.00 0.04 0.07 0.03 0.03 -0.09 13 1 0.01 -0.10 -0.07 -0.08 -0.10 -0.12 0.26 -0.02 0.12 14 1 -0.15 0.02 -0.09 -0.09 0.04 -0.15 -0.07 -0.02 0.17 15 1 0.12 -0.11 0.03 0.24 -0.09 0.04 -0.26 -0.05 0.00 16 8 0.06 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 17 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 0.05 -0.01 0.00 0.00 0.01 0.00 0.02 19 8 -0.04 0.03 0.01 0.19 -0.38 -0.19 0.01 -0.04 -0.02 20 8 0.03 -0.04 -0.02 -0.17 0.36 0.18 -0.01 0.03 0.02 31 32 33 A A A Frequencies -- 1322.9106 1360.3468 1368.0559 Red. masses -- 1.1579 1.2755 1.4380 Frc consts -- 1.1939 1.3907 1.5857 IR Inten -- 7.4172 2.3200 4.0588 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.02 0.01 0.01 -0.05 -0.01 2 1 -0.01 0.02 0.03 -0.03 0.03 0.05 -0.02 0.11 0.23 3 1 0.00 0.01 0.00 -0.01 0.03 0.02 -0.09 0.16 0.14 4 1 0.00 0.00 -0.05 0.01 0.00 -0.04 0.12 0.03 0.06 5 6 0.00 -0.01 0.00 -0.02 -0.01 -0.04 0.04 0.06 -0.13 6 1 0.26 0.12 0.14 0.50 0.25 0.19 -0.16 -0.20 0.60 7 6 -0.06 0.02 0.04 -0.03 -0.09 0.04 0.00 -0.04 0.06 8 1 0.87 -0.06 -0.07 0.06 0.33 -0.07 -0.22 0.17 0.05 9 6 -0.03 0.04 0.02 0.07 -0.06 -0.01 -0.05 0.06 -0.02 10 1 0.14 -0.16 -0.01 -0.43 0.45 -0.03 0.00 0.07 0.04 11 1 0.17 -0.12 0.01 -0.16 0.06 0.01 0.32 -0.40 0.01 12 6 -0.01 -0.03 -0.01 0.02 0.04 0.00 0.00 -0.02 -0.02 13 1 0.00 0.04 0.05 0.02 -0.03 -0.06 0.06 0.03 0.08 14 1 0.10 -0.02 0.05 -0.17 0.01 -0.03 0.08 -0.01 0.04 15 1 0.00 0.04 -0.03 -0.09 -0.05 0.04 -0.01 0.05 -0.04 16 8 -0.02 0.01 0.00 -0.03 0.01 0.00 -0.01 0.00 0.01 17 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.01 18 1 0.00 0.02 0.08 0.00 0.04 0.18 -0.01 -0.03 -0.16 19 8 -0.02 -0.02 -0.04 0.00 0.02 0.01 0.01 0.00 0.00 20 8 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1389.8123 1408.2347 1421.3669 Red. masses -- 1.2391 1.2418 1.3148 Frc consts -- 1.4102 1.4509 1.5651 IR Inten -- 5.8407 34.3660 37.3744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.02 -0.01 -0.03 0.02 0.02 0.11 2 1 0.02 -0.13 -0.16 -0.04 0.10 0.11 -0.16 -0.16 -0.32 3 1 0.08 0.00 -0.25 -0.06 0.04 0.15 0.21 -0.06 -0.39 4 1 0.02 0.08 -0.18 0.01 -0.05 0.14 -0.19 -0.03 -0.37 5 6 0.06 0.05 0.05 -0.03 -0.03 -0.03 -0.04 -0.03 -0.04 6 1 -0.42 -0.17 -0.23 0.16 0.05 0.18 0.40 0.21 0.07 7 6 -0.05 -0.06 0.03 -0.01 0.07 -0.01 0.05 -0.02 0.00 8 1 0.29 0.36 -0.10 0.07 -0.31 0.06 -0.24 0.02 0.03 9 6 0.02 0.00 -0.01 0.04 -0.05 0.02 -0.05 0.04 -0.01 10 1 -0.18 0.22 0.01 -0.07 0.01 -0.05 0.17 -0.12 0.06 11 1 0.02 -0.09 0.00 -0.19 0.18 0.01 0.17 -0.09 -0.02 12 6 0.01 0.01 -0.01 -0.01 0.02 0.00 0.02 -0.02 0.00 13 1 -0.01 0.00 -0.03 0.00 -0.03 -0.03 -0.05 0.08 0.02 14 1 -0.04 0.00 0.00 -0.03 0.01 0.01 -0.03 -0.03 0.01 15 1 -0.08 -0.01 0.02 0.02 -0.06 0.02 -0.03 0.06 -0.01 16 8 0.02 0.01 0.00 0.01 0.05 0.02 -0.01 0.03 0.01 17 8 -0.01 -0.02 0.02 0.00 -0.03 0.03 0.00 -0.01 0.01 18 1 -0.01 -0.10 -0.48 -0.02 -0.16 -0.79 -0.01 -0.05 -0.27 19 8 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 37 38 39 A A A Frequencies -- 1432.2599 1436.5331 1491.8852 Red. masses -- 1.2667 1.4291 1.0471 Frc consts -- 1.5310 1.7375 1.3731 IR Inten -- 1.8323 6.3821 8.3347 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 -0.08 0.01 -0.04 0.01 2 1 0.08 0.07 0.13 0.07 0.11 0.14 -0.34 -0.09 -0.32 3 1 -0.07 -0.04 0.17 -0.11 -0.01 0.24 -0.11 0.66 -0.13 4 1 0.03 -0.02 0.13 0.06 -0.03 0.23 0.35 0.17 0.29 5 6 -0.01 0.00 0.03 -0.05 -0.01 0.09 0.00 -0.03 0.01 6 1 0.05 0.06 -0.11 0.28 0.27 -0.37 0.04 0.01 -0.07 7 6 0.01 -0.01 0.00 0.04 -0.10 -0.01 0.00 0.01 0.00 8 1 0.00 0.09 -0.02 -0.10 0.41 -0.11 0.01 -0.03 0.00 9 6 -0.04 0.03 0.00 -0.05 0.05 -0.01 -0.01 -0.01 0.00 10 1 0.09 -0.09 0.01 0.12 -0.04 0.06 0.04 0.05 0.11 11 1 0.08 -0.08 -0.01 0.18 -0.11 -0.02 0.10 0.10 -0.04 12 6 0.12 -0.05 0.03 -0.05 -0.01 -0.02 0.00 -0.01 0.01 13 1 -0.37 0.28 -0.21 0.18 -0.07 0.17 0.03 -0.04 0.00 14 1 -0.48 -0.10 -0.18 0.23 0.03 0.06 -0.01 0.01 -0.12 15 1 -0.45 0.28 0.07 0.23 -0.02 -0.07 -0.05 0.11 -0.01 16 8 0.01 0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 18 1 0.00 -0.02 -0.09 -0.01 -0.06 -0.26 0.00 0.01 0.03 19 8 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.3324 1505.6813 1512.4125 Red. masses -- 1.0495 1.0367 1.0586 Frc consts -- 1.3900 1.3847 1.4267 IR Inten -- 3.6171 8.3450 6.3130 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 -0.01 -0.01 0.00 -0.03 0.00 0.01 2 1 0.34 -0.18 -0.04 0.00 -0.05 -0.06 0.35 -0.20 -0.07 3 1 -0.08 -0.05 0.21 -0.04 0.11 0.02 -0.07 -0.06 0.18 4 1 0.20 0.21 -0.20 0.11 0.07 0.03 0.20 0.23 -0.24 5 6 -0.02 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.01 6 1 0.04 0.02 0.05 0.00 0.00 -0.01 0.01 0.00 0.05 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 8 1 0.00 -0.03 0.00 -0.02 0.02 0.00 0.01 -0.04 0.01 9 6 -0.03 -0.02 -0.02 0.01 0.00 -0.02 0.00 -0.04 0.00 10 1 0.17 0.15 0.37 0.04 -0.01 0.00 -0.03 0.06 0.07 11 1 0.29 0.29 -0.13 -0.07 0.00 -0.01 0.01 0.10 -0.03 12 6 0.01 0.02 0.00 0.01 0.00 -0.04 -0.02 -0.03 0.00 13 1 -0.12 -0.17 -0.28 -0.23 0.48 0.12 0.20 0.19 0.40 14 1 0.19 0.03 0.10 -0.25 -0.12 0.62 -0.25 -0.03 -0.19 15 1 -0.19 -0.28 0.12 0.27 -0.35 0.00 0.27 0.43 -0.18 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 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 -- 1527.0430 3049.4285 3059.6471 Red. masses -- 1.0863 1.0845 1.0371 Frc consts -- 1.4925 5.9417 5.7200 IR Inten -- 6.4695 13.8991 21.7415 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 2 1 -0.25 0.21 0.15 -0.02 -0.03 0.02 0.00 -0.01 0.00 3 1 0.09 -0.11 -0.14 0.01 0.01 0.00 0.01 0.00 0.00 4 1 -0.28 -0.26 0.16 0.05 -0.07 -0.01 -0.01 0.01 0.00 5 6 0.03 0.01 0.00 0.04 -0.07 -0.01 0.00 0.00 0.00 6 1 -0.07 -0.05 0.02 -0.50 0.84 0.16 0.00 0.00 0.00 7 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.05 0.01 -0.01 -0.01 -0.01 -0.05 0.00 0.00 0.00 9 6 -0.03 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.13 0.24 0.44 0.03 0.03 -0.03 -0.01 -0.02 0.01 11 1 0.31 0.40 -0.18 0.01 0.01 0.06 0.01 0.01 0.03 12 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.04 -0.01 0.02 13 1 0.04 0.12 0.15 0.00 0.00 0.00 -0.28 -0.23 0.28 14 1 -0.13 -0.03 0.00 0.00 0.00 0.00 -0.08 0.57 0.07 15 1 0.12 0.11 -0.06 0.00 0.00 -0.01 -0.14 -0.17 -0.64 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3061.6980 3066.4234 3096.2659 Red. masses -- 1.0580 1.0379 1.0999 Frc consts -- 5.8434 5.7500 6.2128 IR Inten -- 13.6954 11.9270 7.0789 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 -0.01 -0.05 0.00 0.00 0.00 2 1 0.06 0.14 -0.08 -0.17 -0.41 0.25 -0.01 -0.03 0.02 3 1 -0.17 -0.04 -0.06 0.50 0.12 0.18 0.03 0.01 0.01 4 1 0.12 -0.16 -0.04 -0.35 0.46 0.10 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.05 -0.08 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 8 1 0.00 -0.01 -0.03 0.00 0.00 0.00 -0.05 -0.08 -0.36 9 6 -0.04 -0.04 -0.02 -0.02 -0.02 0.00 0.02 0.02 -0.08 10 1 0.39 0.37 -0.37 0.15 0.14 -0.14 -0.39 -0.38 0.35 11 1 0.12 0.13 0.65 0.03 0.04 0.19 0.12 0.13 0.59 12 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 13 1 -0.02 -0.01 0.02 0.00 0.00 0.01 0.12 0.10 -0.11 14 1 0.01 -0.07 -0.01 0.00 -0.04 0.00 0.01 -0.07 0.00 15 1 -0.01 -0.01 -0.04 0.00 0.00 0.00 -0.03 -0.03 -0.11 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 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 -- 3117.2829 3130.2742 3144.7460 Red. masses -- 1.0889 1.1019 1.1023 Frc consts -- 6.2344 6.3613 6.4226 IR Inten -- 6.6393 29.5459 14.4728 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.06 0.02 2 1 -0.01 -0.02 0.01 -0.01 -0.02 0.01 0.11 0.21 -0.13 3 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.52 -0.14 -0.19 4 1 0.01 -0.02 0.00 0.01 -0.02 0.00 -0.45 0.59 0.14 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 -0.02 0.03 0.01 0.00 0.00 0.00 -0.04 0.07 0.02 7 6 -0.01 -0.02 -0.07 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.12 0.20 0.88 0.02 0.03 0.14 0.00 0.00 0.01 9 6 0.01 0.01 -0.03 0.00 0.00 -0.02 0.00 0.00 0.00 10 1 -0.13 -0.12 0.11 -0.06 -0.06 0.05 0.00 0.00 0.00 11 1 0.04 0.06 0.23 0.04 0.05 0.21 0.01 0.01 0.03 12 6 -0.01 0.01 0.02 0.00 -0.06 -0.06 0.00 -0.01 0.00 13 1 0.08 0.07 -0.08 -0.06 -0.06 0.04 0.06 0.04 -0.05 14 1 0.02 -0.11 -0.01 -0.10 0.67 0.07 -0.01 0.05 0.01 15 1 -0.03 -0.04 -0.16 0.14 0.15 0.63 0.00 0.00 -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 -- 3147.2681 3150.7196 3825.2832 Red. masses -- 1.1018 1.1030 1.0686 Frc consts -- 6.4303 6.4511 9.2125 IR Inten -- 22.6278 11.2926 41.0044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.06 -0.07 0.01 0.00 0.00 0.00 2 1 0.01 0.02 -0.01 0.27 0.64 -0.40 0.00 0.00 0.00 3 1 0.08 0.02 0.03 0.53 0.11 0.20 0.00 0.00 0.00 4 1 0.04 -0.05 -0.01 -0.10 0.10 0.03 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 -0.01 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 -0.04 0.00 0.00 0.02 0.00 0.00 0.00 9 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.11 0.10 -0.09 -0.01 -0.01 0.01 0.00 0.00 0.00 11 1 -0.02 -0.02 -0.10 0.01 0.01 0.03 0.00 0.00 0.00 12 6 -0.03 -0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.54 0.42 -0.50 -0.03 -0.02 0.03 0.00 0.00 0.00 14 1 -0.07 0.40 0.06 0.00 -0.02 0.00 0.00 0.00 0.00 15 1 -0.06 -0.07 -0.21 0.01 0.01 0.02 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 0.01 0.06 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 -0.97 0.16 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 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1094.044691357.050661679.42118 X 0.99810 -0.06061 0.01065 Y 0.06097 0.99741 -0.03809 Z -0.00832 0.03867 0.99922 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07917 0.06383 0.05157 Rotational constants (GHZ): 1.64960 1.32990 1.07462 Zero-point vibrational energy 436503.3 (Joules/Mol) 104.32680 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 81.91 130.37 160.35 189.03 283.40 (Kelvin) 310.19 341.57 346.89 358.42 418.64 453.14 558.44 658.26 670.57 833.77 874.93 1128.05 1220.46 1303.29 1372.66 1388.39 1469.88 1509.49 1514.86 1599.66 1655.86 1724.87 1748.01 1828.52 1854.25 1903.37 1957.23 1968.32 1999.63 2026.13 2045.03 2060.70 2066.85 2146.49 2157.20 2166.34 2176.02 2197.07 4387.44 4402.14 4405.10 4411.89 4454.83 4485.07 4503.76 4524.58 4528.21 4533.18 5503.72 Zero-point correction= 0.166255 (Hartree/Particle) Thermal correction to Energy= 0.177202 Thermal correction to Enthalpy= 0.178146 Thermal correction to Gibbs Free Energy= 0.129265 Sum of electronic and zero-point Energies= -497.696110 Sum of electronic and thermal Energies= -497.685163 Sum of electronic and thermal Enthalpies= -497.684219 Sum of electronic and thermal Free Energies= -497.733101 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.196 38.395 102.881 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.301 Vibrational 109.419 32.434 31.588 Vibration 1 0.596 1.975 4.561 Vibration 2 0.602 1.956 3.647 Vibration 3 0.607 1.940 3.244 Vibration 4 0.612 1.922 2.926 Vibration 5 0.636 1.844 2.161 Vibration 6 0.645 1.817 1.996 Vibration 7 0.656 1.783 1.822 Vibration 8 0.658 1.777 1.795 Vibration 9 0.662 1.764 1.737 Vibration 10 0.687 1.691 1.468 Vibration 11 0.702 1.645 1.336 Vibration 12 0.756 1.496 1.007 Vibration 13 0.816 1.344 0.773 Vibration 14 0.823 1.325 0.749 Vibration 15 0.936 1.076 0.486 Vibration 16 0.967 1.015 0.436 Q Log10(Q) Ln(Q) Total Bot 0.348777D-59 -59.457453 -136.905844 Total V=0 0.103403D+18 17.014535 39.177415 Vib (Bot) 0.500038D-73 -73.300997 -168.781784 Vib (Bot) 1 0.362847D+01 0.559723 1.288810 Vib (Bot) 2 0.226878D+01 0.355793 0.819244 Vib (Bot) 3 0.183720D+01 0.264157 0.608244 Vib (Bot) 4 0.155114D+01 0.190652 0.438992 Vib (Bot) 5 0.101344D+01 0.005800 0.013354 Vib (Bot) 6 0.919151D+00 -0.036613 -0.084305 Vib (Bot) 7 0.826908D+00 -0.082543 -0.190062 Vib (Bot) 8 0.812877D+00 -0.089975 -0.207176 Vib (Bot) 9 0.783794D+00 -0.105798 -0.243609 Vib (Bot) 10 0.656878D+00 -0.182515 -0.420256 Vib (Bot) 11 0.598661D+00 -0.222819 -0.513060 Vib (Bot) 12 0.463165D+00 -0.334264 -0.769672 Vib (Bot) 13 0.372531D+00 -0.428838 -0.987436 Vib (Bot) 14 0.363105D+00 -0.439967 -1.013062 Vib (Bot) 15 0.263087D+00 -0.579900 -1.335269 Vib (Bot) 16 0.243497D+00 -0.613506 -1.412649 Vib (V=0) 0.148248D+04 3.170990 7.301475 Vib (V=0) 1 0.416275D+01 0.619381 1.426177 Vib (V=0) 2 0.282323D+01 0.450746 1.037881 Vib (V=0) 3 0.240403D+01 0.380939 0.877145 Vib (V=0) 4 0.212974D+01 0.328326 0.755998 Vib (V=0) 5 0.163007D+01 0.212207 0.488626 Vib (V=0) 6 0.154634D+01 0.189306 0.435894 Vib (V=0) 7 0.146632D+01 0.166229 0.382757 Vib (V=0) 8 0.145434D+01 0.162667 0.374554 Vib (V=0) 9 0.142970D+01 0.155243 0.357461 Vib (V=0) 10 0.132552D+01 0.122387 0.281808 Vib (V=0) 11 0.128000D+01 0.107209 0.246858 Vib (V=0) 12 0.118156D+01 0.072455 0.166834 Vib (V=0) 13 0.112352D+01 0.050581 0.116468 Vib (V=0) 14 0.111794D+01 0.048417 0.111485 Vib (V=0) 15 0.106499D+01 0.027346 0.062966 Vib (V=0) 16 0.105614D+01 0.023721 0.054620 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.565252D+06 5.752242 13.245026 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001237 -0.000000971 0.000001522 2 1 -0.000000074 -0.000001188 0.000000884 3 1 0.000000528 -0.000001448 -0.000000175 4 1 0.000002905 -0.000002959 0.000001612 5 6 0.000005137 -0.000003311 -0.000002994 6 1 -0.000002286 0.000001630 0.000001091 7 6 0.000006016 -0.000004086 -0.000000584 8 1 -0.000000603 -0.000000052 -0.000003381 9 6 -0.000002679 0.000002435 -0.000002892 10 1 0.000000470 0.000001059 0.000000557 11 1 0.000004127 0.000001288 0.000000463 12 6 0.000000561 0.000003742 0.000000260 13 1 0.000001478 0.000001019 -0.000000471 14 1 0.000001983 -0.000001204 0.000000570 15 1 -0.000001730 0.000000727 0.000001797 16 8 -0.000008007 -0.000002149 0.000012254 17 8 0.000003443 -0.000003367 -0.000013446 18 1 -0.000000568 0.000005134 0.000004483 19 8 0.000001675 -0.000017513 -0.000013961 20 8 -0.000013613 0.000021216 0.000012410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021216 RMS 0.000005752 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028693 RMS 0.000004798 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 --- 0.00196 0.00243 0.00377 0.00448 0.00626 Eigenvalues --- 0.00679 0.01076 0.03364 0.03763 0.03909 Eigenvalues --- 0.04234 0.04445 0.04519 0.04558 0.04608 Eigenvalues --- 0.05242 0.06003 0.06733 0.07140 0.07284 Eigenvalues --- 0.11172 0.12334 0.12454 0.12973 0.14091 Eigenvalues --- 0.14994 0.15834 0.16309 0.18545 0.19191 Eigenvalues --- 0.19510 0.20339 0.22720 0.25737 0.27244 Eigenvalues --- 0.29246 0.30127 0.31005 0.32658 0.32780 Eigenvalues --- 0.33547 0.33979 0.34060 0.34249 0.34404 Eigenvalues --- 0.34512 0.34597 0.34890 0.35009 0.35081 Eigenvalues --- 0.35961 0.43698 0.52460 0.53487 Angle between quadratic step and forces= 72.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011207 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05601 0.00000 0.00000 0.00001 0.00001 2.05602 R2 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 R3 2.05847 0.00000 0.00000 -0.00001 -0.00001 2.05847 R4 2.86195 0.00000 0.00000 0.00001 0.00001 2.86195 R5 2.06726 0.00000 0.00000 -0.00001 -0.00001 2.06725 R6 2.90296 0.00001 0.00000 0.00001 0.00001 2.90298 R7 2.68616 0.00000 0.00000 0.00001 0.00001 2.68617 R8 2.05820 0.00000 0.00000 0.00001 0.00001 2.05821 R9 2.86711 0.00001 0.00000 0.00001 0.00001 2.86712 R10 2.75539 -0.00001 0.00000 -0.00003 -0.00003 2.75536 R11 2.06194 0.00000 0.00000 0.00000 0.00000 2.06195 R12 2.06242 0.00000 0.00000 0.00001 0.00001 2.06242 R13 2.88195 0.00000 0.00000 -0.00001 -0.00001 2.88194 R14 2.05579 0.00000 0.00000 0.00000 0.00000 2.05579 R15 2.05816 0.00000 0.00000 -0.00001 -0.00001 2.05816 R16 2.06043 0.00000 0.00000 0.00000 0.00000 2.06042 R17 2.68897 0.00001 0.00000 0.00005 0.00005 2.68902 R18 1.81937 0.00000 0.00000 -0.00001 -0.00001 1.81936 R19 2.45869 -0.00003 0.00000 -0.00005 -0.00005 2.45864 A1 1.89603 0.00000 0.00000 -0.00001 -0.00001 1.89602 A2 1.89329 0.00000 0.00000 -0.00001 -0.00001 1.89328 A3 1.92324 0.00000 0.00000 -0.00001 -0.00001 1.92323 A4 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A5 1.91328 0.00000 0.00000 0.00000 0.00000 1.91327 A6 1.94117 0.00000 0.00000 0.00003 0.00003 1.94120 A7 1.92209 0.00000 0.00000 -0.00003 -0.00003 1.92206 A8 1.99863 0.00001 0.00000 0.00004 0.00004 1.99867 A9 1.84032 0.00000 0.00000 0.00002 0.00002 1.84034 A10 1.85965 0.00000 0.00000 -0.00001 -0.00001 1.85964 A11 1.89906 0.00000 0.00000 -0.00001 -0.00001 1.89905 A12 1.94316 0.00000 0.00000 -0.00001 -0.00001 1.94315 A13 1.89116 0.00000 0.00000 -0.00001 -0.00001 1.89115 A14 2.05274 0.00001 0.00000 0.00005 0.00005 2.05279 A15 1.87170 0.00000 0.00000 -0.00001 -0.00001 1.87169 A16 1.93788 0.00000 0.00000 -0.00001 -0.00001 1.93787 A17 1.86015 0.00000 0.00000 0.00000 0.00000 1.86015 A18 1.83937 -0.00001 0.00000 -0.00003 -0.00003 1.83934 A19 1.86847 0.00000 0.00000 -0.00002 -0.00002 1.86845 A20 1.91414 0.00000 0.00000 -0.00001 -0.00001 1.91413 A21 1.98134 0.00001 0.00000 0.00004 0.00004 1.98137 A22 1.85731 0.00000 0.00000 -0.00003 -0.00003 1.85728 A23 1.91126 0.00000 0.00000 -0.00001 -0.00001 1.91126 A24 1.92638 0.00000 0.00000 0.00002 0.00002 1.92639 A25 1.95348 0.00000 0.00000 0.00000 0.00000 1.95348 A26 1.92013 0.00000 0.00000 -0.00001 -0.00001 1.92012 A27 1.93770 0.00000 0.00000 0.00001 0.00001 1.93771 A28 1.89100 0.00000 0.00000 0.00001 0.00001 1.89101 A29 1.87289 0.00000 0.00000 -0.00001 -0.00001 1.87289 A30 1.88644 0.00000 0.00000 0.00000 0.00000 1.88644 A31 1.89994 -0.00001 0.00000 -0.00006 -0.00006 1.89988 A32 1.77356 -0.00001 0.00000 -0.00006 -0.00006 1.77350 A33 1.96237 -0.00001 0.00000 0.00000 0.00000 1.96237 D1 -0.92185 0.00000 0.00000 -0.00012 -0.00012 -0.92197 D2 -3.01690 0.00000 0.00000 -0.00011 -0.00011 -3.01701 D3 1.12410 0.00000 0.00000 -0.00014 -0.00014 1.12396 D4 1.16399 0.00000 0.00000 -0.00014 -0.00014 1.16386 D5 -0.93105 0.00000 0.00000 -0.00013 -0.00013 -0.93118 D6 -3.07324 0.00000 0.00000 -0.00016 -0.00016 -3.07340 D7 -3.02211 0.00000 0.00000 -0.00012 -0.00012 -3.02223 D8 1.16603 0.00000 0.00000 -0.00011 -0.00011 1.16592 D9 -0.97615 0.00000 0.00000 -0.00014 -0.00014 -0.97630 D10 -2.98589 0.00000 0.00000 -0.00012 -0.00012 -2.98601 D11 -0.77122 0.00000 0.00000 -0.00009 -0.00009 -0.77132 D12 1.29554 0.00000 0.00000 -0.00011 -0.00011 1.29543 D13 1.16783 0.00000 0.00000 -0.00010 -0.00010 1.16773 D14 -2.90069 0.00000 0.00000 -0.00007 -0.00007 -2.90076 D15 -0.83392 0.00000 0.00000 -0.00009 -0.00009 -0.83401 D16 -0.90038 0.00000 0.00000 -0.00007 -0.00007 -0.90045 D17 1.31429 0.00000 0.00000 -0.00004 -0.00004 1.31424 D18 -2.90213 0.00000 0.00000 -0.00006 -0.00006 -2.90219 D19 -2.98660 0.00000 0.00000 0.00005 0.00005 -2.98655 D20 -0.92513 0.00000 0.00000 0.00002 0.00002 -0.92511 D21 1.11927 0.00000 0.00000 0.00000 0.00000 1.11927 D22 3.01561 0.00000 0.00000 -0.00003 -0.00003 3.01558 D23 1.00739 0.00000 0.00000 0.00002 0.00002 1.00741 D24 -1.15638 0.00000 0.00000 -0.00003 -0.00003 -1.15640 D25 -1.07573 0.00000 0.00000 0.00000 0.00000 -1.07574 D26 -3.08395 0.00000 0.00000 0.00004 0.00004 -3.08391 D27 1.03546 0.00000 0.00000 0.00000 0.00000 1.03547 D28 0.93170 0.00000 0.00000 -0.00002 -0.00002 0.93168 D29 -1.07652 0.00000 0.00000 0.00003 0.00003 -1.07649 D30 3.04290 0.00000 0.00000 -0.00002 -0.00002 3.04288 D31 1.24558 -0.00001 0.00000 -0.00003 -0.00003 1.24555 D32 -0.77683 0.00000 0.00000 -0.00002 -0.00002 -0.77685 D33 -2.83728 0.00001 0.00000 0.00000 0.00000 -2.83728 D34 1.14722 0.00000 0.00000 -0.00001 -0.00001 1.14722 D35 -3.03259 0.00000 0.00000 -0.00001 -0.00001 -3.03260 D36 -0.94519 0.00000 0.00000 -0.00001 -0.00001 -0.94520 D37 -3.04899 0.00000 0.00000 -0.00001 -0.00001 -3.04900 D38 -0.94563 0.00000 0.00000 -0.00001 -0.00001 -0.94563 D39 1.14178 0.00000 0.00000 -0.00001 -0.00001 1.14177 D40 -1.00988 0.00000 0.00000 -0.00004 -0.00004 -1.00992 D41 1.09349 0.00000 0.00000 -0.00004 -0.00004 1.09345 D42 -3.10229 0.00000 0.00000 -0.00004 -0.00004 -3.10233 D43 1.78620 0.00000 0.00000 0.00022 0.00022 1.78642 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000517 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-3.968706D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.088 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0892 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5145 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0939 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5362 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4215 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0892 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5172 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4581 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0911 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0914 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5251 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0879 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0903 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4229 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9628 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3011 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6343 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4774 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.1936 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6336 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.6226 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.2209 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.1277 -DE/DX = 0.0 ! ! A8 A(1,5,7) 114.5132 -DE/DX = 0.0 ! ! A9 A(1,5,16) 105.4425 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.5503 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.8084 -DE/DX = 0.0 ! ! A12 A(7,5,16) 111.3348 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.3553 -DE/DX = 0.0 ! ! A14 A(5,7,9) 117.6133 -DE/DX = 0.0 ! ! A15 A(5,7,19) 107.2407 -DE/DX = 0.0 ! ! A16 A(8,7,9) 111.0322 -DE/DX = 0.0 ! ! A17 A(8,7,19) 106.579 -DE/DX = 0.0 ! ! A18 A(9,7,19) 105.3883 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.0553 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.672 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.5221 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4159 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.5074 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.3734 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.9263 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.0156 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.0219 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.3465 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.3088 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.085 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.8583 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.6175 -DE/DX = 0.0 ! ! A33 A(7,19,20) 112.4353 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -52.8181 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -172.8554 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 64.4063 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 66.692 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -53.3453 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -176.0836 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -173.1539 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 66.8088 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -55.9294 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -171.0787 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -44.1879 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 74.2293 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 66.9119 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -166.1973 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -47.7802 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -51.5877 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 75.3031 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -166.2798 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -171.1197 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -53.0058 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 64.1296 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 172.7817 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 57.7192 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -66.2556 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -61.635 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) -176.6975 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 59.3277 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 53.3826 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -61.6798 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 174.3453 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) 71.3665 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) -44.5089 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) -162.5642 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 65.731 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -173.7549 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -54.1554 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -174.6945 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -54.1803 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 65.4191 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -57.8618 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 62.6523 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) -177.7483 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 102.3416 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE222\Freq\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\14-Nov-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\C,-0.1687895852,-0.6526069276,1.9363125963\H,-0.5472 051329,-1.5579461215,2.4063058209\H,0.8462519146,-0.4754288743,2.28924 56424\H,-0.7951990393,0.1837903165,2.243913405\C,-0.1635125458,-0.8085 835373,0.4298976246\H,0.3690369889,-1.7215745367,0.14783898\C,0.512439 5374,0.3441261609,-0.3278643767\H,0.3219039939,0.2132699024,-1.3922060 287\C,0.1906046552,1.7597758566,0.1129098258\H,0.8517804393,2.42622318 51,-0.4432085471\H,0.4442698727,1.8829252638,1.1672378815\C,-1.2603206 601,2.1591988674,-0.1342498233\H,-1.9506840456,1.5789537606,0.47418332 14\H,-1.4014619345,3.2137951686,0.0983824487\H,-1.5368402094,2.0027142 198,-1.1772599265\O,-1.5291181453,-0.9412375558,0.0583308526\O,-1.5988 81097,-1.2982890183,-1.3173206271\H,-1.7856651333,-2.2412391461,-1.263 6505001\O,1.951270892,0.1986258749,-0.1418072838\O,2.4374102342,-0.812 505859,-0.8006692858\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.86236 52\S2=0.754639\S2-1=0.\S2A=0.750014\RMSD=4.025e-09\RMSF=5.752e-06\Zero Point=0.1662553\Thermal=0.1772023\Dipole=-0.6361237,-0.0602344,0.41502 16\DipoleDeriv=-0.0069876,-0.0609573,-0.0499681,-0.035149,0.0690687,-0 .0070105,-0.0326999,0.0000879,-0.0798246,0.0617823,-0.0527567,0.051226 5,-0.0524928,-0.062723,0.0903036,0.0353138,0.0479497,0.012596,-0.05347 73,-0.0223278,-0.055479,-0.0296808,0.0719082,-0.0262949,-0.0357594,-0. 0229299,0.0409446,0.0174118,0.0840275,0.0394711,0.0796505,-0.0311666,- 0.0555394,0.0049291,-0.0215752,0.0489237,0.6244641,0.1874934,0.1523411 ,0.1568895,0.2703834,-0.0306731,0.0378429,0.0013655,0.3656671,-0.01969 24,0.0080396,-0.0317144,0.050681,-0.1032573,-0.0241824,0.0376145,-0.03 80666,0.0008852,0.42154,-0.1152443,-0.1107475,-0.1855066,0.3741647,0.0 229965,0.0137227,-0.0077295,0.1638201,0.0086227,0.0454408,0.0458997,0. 0278936,0.0214404,-0.000851,-0.0197489,0.0108052,-0.0589019,0.0160553, 0.0004164,0.0237932,0.0244574,0.0298219,-0.0038089,-0.0083504,-0.00282 13,0.1282713,-0.0291826,-0.0597979,0.0468576,-0.0596996,-0.0427071,0.0 503254,0.07468,0.0630687,0.014947,0.0181182,0.0260372,-0.0516243,0.029 2531,0.0458948,-0.0035793,-0.0610271,-0.0359105,-0.1116163,0.0378789,- 0.0198363,0.0039067,0.0314592,0.0627379,-0.004968,0.0187021,-0.0023359 ,0.0691441,-0.0286911,-0.0349848,0.0393865,-0.0680409,0.052449,0.06512 14,0.0619496,0.0574487,0.0002694,0.0266772,0.0356035,-0.0022534,0.0703 706,-0.1583853,-0.0401363,0.0014911,-0.0493726,0.0687121,0.0213595,0.0 158555,-0.0199453,-0.0072925,0.070802,-0.0474641,-0.0637969,-0.0110824 ,-0.1094777,-0.5325234,-0.0864406,-0.0336403,-0.0694205,-0.2820407,0.1 246859,0.026991,0.0373366,-0.1420114,-0.3858965,-0.0183927,-0.070359,- 0.0766096,-0.1603753,-0.1647649,-0.1518136,-0.0887739,-0.3430506,0.327 8719,0.0154558,0.0235913,0.0129076,0.1838165,0.0486021,0.0048412,0.059 7449,0.2195652,-0.2743568,0.0974322,0.0569274,0.1183674,-0.3934101,-0. 1363538,0.0606631,-0.0916029,-0.2027773,-0.2509743,-0.0450635,-0.05766 99,-0.0180376,-0.0184221,0.1435918,-0.0055446,0.0943935,-0.086086\Pola r=85.0447966,-4.3175659,83.5522397,-0.2092323,3.8733195,79.7401168\PG= C01 [X(C5H11O4)]\NImag=0\\0.58698685,0.00469207,0.58646551,-0.00042806 ,-0.01171591,0.48636517,-0.07981145,-0.07894090,0.04119599,0.08191278, -0.07919066,-0.24019488,0.09763945,0.08673496,0.25630215,0.03961174,0. 09490333,-0.09519050,-0.04514713,-0.10485266,0.10577829,-0.28378012,-0 .04102355,-0.08242295,-0.00869013,-0.00034643,-0.00292799,0.30595759,- 0.04118697,-0.05301052,-0.01441491,-0.02497219,-0.00339088,-0.01033268 ,0.04542969,0.05369983,-0.07987874,-0.01386015,-0.07534612,0.01384171, 0.00104424,0.00467219,0.08953006,0.01565067,0.08203140,-0.13644737,0.1 1936088,0.04360106,0.00727684,-0.00966582,-0.00433597,-0.01514170,0.02 348491,0.00906245,0.14430112,0.11985830,-0.20740399,-0.05604565,0.0161 3398,-0.01897039,-0.00767729,-0.00415854,0.00503932,0.00270699,-0.1310 3571,0.22429227,0.04166977,-0.05464416,-0.06830998,-0.00921653,0.01014 675,0.00364434,-0.00554419,0.00960479,0.00257163,-0.04780406,0.0616880 2,0.07484988,-0.08009410,0.00180427,0.00726724,-0.00184969,0.00224721, 0.01300325,0.00044040,-0.00329070,-0.03328762,-0.00084582,0.00096735,0 .02135195,0.49369838,0.00534773,-0.08547909,-0.01570202,0.00029805,0.0 0419732,0.03034350,0.00061109,-0.00269210,-0.00413458,-0.00124151,-0.0 0278749,-0.02916029,-0.06143710,0.55016397,0.01662063,-0.01311484,-0.1 9742431,-0.00048823,-0.00328039,-0.01599930,0.00066616,-0.00029161,-0. 00647416,-0.00043346,-0.00238939,-0.00960251,-0.04636384,0.04114309,0. 53076312,0.00287102,-0.00204237,0.00045473,-0.00011561,0.00030172,0.00 035262,0.00018400,0.00003096,0.00051366,0.00063020,-0.00020596,-0.0011 4378,-0.09688583,0.09554305,0.02797127,0.12569367,0.00010225,-0.000947 13,-0.00008973,-0.00011527,0.00097069,-0.00025639,-0.00004061,-0.00009 587,-0.00046556,-0.00030072,0.00116151,0.00017437,0.09751353,-0.235801 76,-0.05616063,-0.10598103,0.25122929,0.01651471,-0.02728635,-0.010472 35,0.00030898,0.00041591,0.00125458,-0.00050184,0.00018590,0.00095483, -0.00031274,-0.00046291,-0.00617848,0.03392050,-0.05752516,-0.06840616 ,-0.03310589,0.05864309,0.07532163,0.00259711,0.00156496,0.00313826,0. 00035465,-0.00034107,-0.00194788,-0.00026131,0.00005393,-0.00070787,-0 .00036369,-0.00061198,-0.00002415,-0.06798531,-0.01852712,0.01602862,0 .00598109,0.01070626,-0.00498196,0.39165202,0.00155623,0.00304309,0.00 354031,0.00050298,0.00031517,-0.00235290,-0.00041606,0.00033986,0.0005 7640,0.00091228,0.00010628,-0.00109138,-0.01530454,-0.13955618,0.03516 932,-0.01097761,-0.02711372,0.01721736,0.00645007,0.51348996,0.0149452 0,0.02848095,-0.01857574,0.00000607,-0.00149544,-0.00631891,-0.0005906 1,0.00020865,0.00025671,0.00011422,0.00002205,0.00100060,0.02025467,0. 03842829,-0.11336244,-0.00184051,-0.00719015,0.00444360,0.03093169,0.0 4891824,0.61266440,-0.00149297,-0.00320013,0.00073430,-0.00007898,0.00 009302,0.00108497,-0.00001571,0.00004580,-0.00022425,0.00004351,0.0001 0545,-0.00015989,0.00475971,0.00198529,0.01479632,0.00040938,-0.000110 84,-0.00060569,-0.05021057,-0.00189565,-0.03286068,0.06844909,-0.00256 662,-0.00388530,0.00091919,-0.00016160,0.00020565,0.00147065,0.0001544 2,-0.00004909,-0.00034864,-0.00017812,0.00002845,0.00009974,0.00301298 ,0.00254188,0.02700937,0.00053308,0.00068094,-0.00039689,-0.00544624,- 0.05417709,-0.03220928,0.00573720,0.06130149,0.00116057,0.00280425,0.0 0026645,0.00002298,-0.00018974,-0.00090406,-0.00006533,-0.00007276,0.0 0026641,0.00000178,-0.00008356,0.00007678,-0.00116939,-0.00122141,-0.0 1750680,-0.00007585,0.00013475,0.00049425,-0.04181504,-0.02808667,-0.3 1046221,0.04688879,0.03270195,0.33095526,-0.00066559,-0.00008599,-0.00 029685,0.00011682,-0.00020079,-0.00015648,-0.00004696,0.00032672,0.000 16404,0.00032071,-0.00039813,0.00066762,0.00982174,-0.01530826,-0.0057 6831,-0.00194540,-0.00347403,0.00234789,-0.07723065,0.00304671,0.00022 927,0.00257373,-0.00484242,-0.00088913,0.51662839,-0.00028053,0.000338 10,-0.00026183,0.00011829,-0.00011631,-0.00098866,-0.00019796,0.000269 16,0.00023344,0.00031734,-0.00073848,0.00073195,0.00442187,-0.02442352 ,-0.00390630,-0.00179587,-0.00145900,0.00144907,0.01602731,-0.18108396 ,-0.03688092,0.00020334,-0.00478346,-0.00129093,0.03739970,0.50522557, -0.00026084,0.00085580,0.00072099,-0.00006671,-0.00036621,-0.00026210, -0.00025727,0.00040117,-0.00000178,0.00077203,0.00063614,-0.00037247,- 0.00802589,0.01620234,0.00812686,0.00167204,0.00387532,-0.00174825,0.0 0736178,-0.03634011,-0.10091084,0.00849832,-0.03069545,-0.00672683,-0. 01090890,-0.01977800,0.59636676,0.00005589,0.00018069,0.00012378,-0.00 000549,0.00004130,0.00001695,0.00004476,-0.00008097,0.00000527,-0.0000 9997,0.00002414,-0.00010407,-0.00077007,0.00152679,0.00006756,0.000247 32,0.00035339,-0.00011608,0.00307195,0.00497817,-0.00345550,0.00022944 ,-0.00052186,-0.00018388,-0.13889788,-0.09771263,0.08136905,0.15577379 ,0.00011424,0.00017468,-0.00070205,-0.00002537,0.00003656,0.00009869,0 .00002688,0.00001297,0.00003266,-0.00000775,0.00015080,0.00003457,0.00 425848,-0.00418836,-0.00323937,-0.00091577,-0.00164503,0.00098380,-0.0 1936836,-0.02493536,0.01815610,-0.00024724,0.00100044,-0.00031603,-0.0 9581708,-0.14598160,0.08184532,0.10191592,0.16253043,0.00034072,0.0001 1773,-0.00009798,-0.00010993,0.00026932,0.00018707,0.00010473,-0.00014 404,0.00005724,-0.00037849,0.00009136,0.00024977,0.00164316,-0.0018100 3,-0.00081797,-0.00024963,-0.00051388,0.00038239,-0.00696202,-0.008169 82,0.00526281,-0.00063768,0.00035053,0.00062207,0.08135825,0.08331133, -0.12185386,-0.08874962,-0.08914005,0.12688477,0.00066323,-0.00029236, -0.00008450,-0.00021979,0.00023063,0.00005854,-0.00003887,0.00007596,- 0.00011281,-0.00066275,-0.00061566,0.00051961,-0.00017054,-0.00040826, -0.00083350,0.00003875,0.00002754,0.00013072,0.00027627,0.00119205,0.0 0710039,0.00001210,0.00137899,-0.00004938,-0.06002749,-0.00721813,-0.0 5481209,0.00439875,0.00280343,0.01902608,0.06685479,-0.00056586,-0.000 86112,0.00042380,0.00007866,0.00026836,0.00007444,0.00024730,-0.000415 39,0.00037571,-0.00080175,-0.00092711,0.00091074,-0.00017348,0.0017105 2,-0.00085648,0.00015459,0.00024945,0.00012578,-0.00748082,-0.00453232 ,-0.03504597,0.00226259,-0.00539806,-0.00089281,-0.00623536,-0.0536873 9,-0.02507878,0.00502221,0.00232079,0.01962654,0.00505278,0.05919090,0 .00057456,0.00110312,-0.00033973,-0.00004134,0.00038341,0.00040379,0.0 0019364,-0.00012505,-0.00004107,-0.00002056,0.00108494,-0.00031400,0.0 0059643,0.00066139,-0.00057190,-0.00002732,-0.00011395,0.00006410,-0.0 0195546,-0.00263867,-0.01049411,0.00055478,-0.00152229,0.00094919,-0.0 5524640,-0.02756044,-0.29319835,-0.00371232,-0.00177076,-0.01622392,0. 06105234,0.02987031,0.31970832,-0.00049303,-0.00038357,-0.00037328,-0. 00001952,-0.00006072,0.00006929,-0.00012927,0.00027360,-0.00003649,0.0 0041618,-0.00020986,0.00036181,0.00180305,-0.00025016,-0.00022731,-0.0 0030254,-0.00022095,0.00017770,-0.00923838,0.00824014,0.00060462,0.001 07366,-0.00118067,0.00013144,-0.18786356,0.02543648,-0.01830232,-0.021 99257,0.00711231,-0.00463789,-0.00848977,0.00207736,-0.00102774,0.4894 9633,0.00009408,-0.00012079,0.00002318,-0.00008559,0.00011050,0.000066 80,-0.00002869,-0.00003292,-0.00005465,0.00005124,-0.00033973,0.000394 73,-0.00092761,0.00078882,-0.00004358,0.00031690,0.00038754,-0.0001741 0,0.03131389,-0.00562871,0.00735635,-0.00017678,0.00128624,0.00022755, 0.02847783,-0.08757898,0.00377271,-0.01866760,0.00653610,-0.00415816,- 0.00322527,0.00100235,-0.00008113,0.02990165,0.57593243,-0.00025018,0. 00011333,-0.00029362,0.00008241,0.00004228,0.00008238,0.00019109,-0.00 006366,0.00007138,-0.00023730,0.00013893,-0.00019162,-0.00037591,0.000 30989,-0.00025948,0.00008121,-0.00007804,0.00002875,0.00818679,0.00080 269,0.00125005,0.00099022,-0.00032213,0.00051541,-0.01901986,0.0049851 4,-0.08349371,0.01709032,-0.00589421,0.00362077,-0.03257847,0.00938701 ,-0.00297291,-0.01891376,0.00573001,0.57170774,-0.00005305,0.00035493, 0.00026595,0.00012776,-0.00013440,-0.00003918,0.00012534,-0.00021099,0 .00004433,-0.00012725,0.00018160,-0.00070667,-0.00131295,0.00099248,0. 00039821,0.00009250,0.00004100,-0.00016575,0.00060596,-0.00120525,0.00 036963,-0.00005427,0.00005753,-0.00009032,-0.01999124,-0.01754002,0.01 836873,-0.00555035,0.00258585,-0.00147041,0.00143519,-0.00042752,-0.00 023978,-0.15361906,-0.08982979,0.09577036,0.16946981,0.00007223,-0.000 17577,0.00018081,-0.00001171,0.00000535,-0.00000908,-0.00004784,0.0000 0012,-0.00004578,0.00011181,0.00017142,0.00018260,0.00098139,-0.000111 08,0.00028194,-0.00010082,0.00006195,-0.00000820,-0.00001388,0.0007732 8,-0.00070172,0.00001089,0.00000688,0.00000700,0.00659285,0.00607037,- 0.00700651,0.00256254,0.00028567,0.00017341,-0.00082272,0.00014375,-0. 00006991,-0.09240833,-0.12668049,0.08469911,0.09827456,0.13494270,-0.0 0037665,0.00016065,0.00002600,0.00005896,-0.00006996,-0.00000718,-0.00 000020,-0.00000400,-0.00007191,-0.00008507,0.00003995,-0.00019840,0.00 097418,-0.00000176,0.00057219,-0.00015885,0.00000722,-0.00005358,0.000 50244,0.00034614,-0.00008692,0.00002382,0.00012316,-0.00000497,-0.0049 6649,-0.00510364,0.00408683,-0.00197147,0.00032038,0.00077068,0.000371 51,-0.00057463,0.00066669,0.09634181,0.08272669,-0.13580910,-0.1036511 7,-0.09219721,0.14299148,0.00007822,0.00012257,0.00006509,0.00002048,- 0.00000916,-0.00007198,0.00003006,-0.00001803,0.00006514,-0.00000240,- 0.00005161,-0.00009371,-0.00088972,-0.00026875,0.00003652,0.00009900,0 .00007953,-0.00004330,-0.00532990,-0.00132789,-0.00267442,-0.00007216, -0.00024278,0.00007609,-0.00564077,0.03366096,0.00816178,0.00139695,-0 .00025010,0.00070839,0.00116932,-0.00036634,-0.00033407,-0.05004207,0. 02871735,0.00675735,0.00302339,-0.01906460,-0.00626132,0.05678288,0.00 001695,0.00003790,0.00005015,-0.00000540,-0.00002360,0.00002460,0.0000 3281,-0.00003533,0.00000004,-0.00001729,-0.00005562,-0.00011917,-0.000 54550,0.00043955,-0.00022419,0.00007839,-0.00002909,0.00000195,0.00113 478,0.00194509,0.00091930,-0.00006396,0.00011575,0.00006420,0.00014464 ,-0.00679982,-0.00162503,0.00021249,0.00081725,-0.00025694,0.00015238, 0.00002530,0.00044935,0.03079733,-0.30083339,-0.05631989,0.00248772,-0 .01529268,-0.00443991,-0.03485382,0.32438615,0.00000344,-0.00007285,-0 .00006846,-0.00000915,0.00000962,-0.00000180,-0.00002932,0.00004791,0. 00001095,0.00001636,0.00005426,0.00010570,0.00020803,-0.00023363,-0.00 003162,-0.00002187,0.00000438,-0.00001121,-0.00091990,-0.00042098,-0.0 0018399,-0.00008557,0.00032591,0.00027502,-0.00091965,0.00668126,0.000 47407,0.00036748,-0.00041029,0.00006826,0.00042901,0.00028724,0.000111 97,0.00734439,-0.05641486,-0.06084895,-0.00378622,0.01842069,0.0044388 0,-0.00668892,0.06178668,0.06015349,-0.00005510,0.00002906,0.00005281, 0.00005815,0.00003536,0.00005523,0.00010376,-0.00010890,0.00002990,-0. 00014241,0.00002955,-0.00008337,-0.00011505,0.00017288,0.00014332,0.00 000617,0.00006133,-0.00004456,0.00108894,-0.00103069,-0.00138650,-0.00 011414,0.00064905,0.00062528,-0.00867814,-0.00420713,-0.03254355,0.001 02300,-0.00064398,0.00026178,-0.00610466,0.00203844,-0.00047703,-0.062 74940,-0.00910178,-0.06006450,0.00524377,0.00414775,0.01985830,-0.0000 0910,-0.00003479,0.00426578,0.07021296,0.00003935,0.00009227,0.0000902 6,0.00001841,-0.00003551,-0.00002110,0.00000186,-0.00007556,-0.0000485 6,-0.00001795,0.00007431,-0.00019551,0.00037171,-0.00001484,0.00027725 ,-0.00006395,-0.00001835,-0.00002345,0.00022600,0.00064266,0.00171198, 0.00004884,0.00003427,-0.00032468,0.00229336,0.00027154,0.00951146,-0. 00041378,-0.00000172,-0.00050651,0.00212261,0.00005988,0.00045929,-0.0 0943763,-0.05375685,-0.03818107,0.00507941,0.00242741,0.01764094,-0.00 788580,-0.00318113,-0.03084658,0.00809755,0.05306534,0.00010280,-0.000 11811,-0.00009173,-0.00004467,0.00007016,0.00001437,0.00000016,0.00003 653,0.00004407,-0.00003221,-0.00006880,0.00019899,-0.00045028,-0.00010 046,-0.00034136,0.00009016,0.00004757,0.00002187,0.00041490,-0.0004440 2,0.00040694,-0.00043230,0.00068885,0.00004903,-0.00123999,-0.00014884 ,-0.00385790,-0.00038460,-0.00003796,0.00049705,-0.00078848,0.00005375 ,0.00140458,-0.06134149,-0.03711821,-0.29301777,-0.00454234,-0.0036173 5,-0.01705413,-0.00065034,-0.00024332,-0.00523078,0.06894184,0.0410268 2,0.31621284,-0.00273482,-0.00102266,-0.01131566,0.00064454,0.00014863 ,0.00058169,0.00078731,0.00031961,0.00243084,0.00101586,0.00031582,0.0 0067241,-0.22292356,0.00622511,0.02429343,-0.03991914,-0.00038122,-0.0 1230414,-0.03747133,-0.00588602,-0.00894357,0.00074713,0.00127656,-0.0 0010449,0.00031344,0.00019071,0.00077076,0.00029849,-0.00049237,0.0000 6716,0.00003119,-0.00009377,0.00004416,-0.00011752,-0.00024825,0.00017 483,0.00056787,0.00003663,-0.00058082,0.00059683,0.00012907,-0.0000473 6,-0.00004838,-0.00021141,0.00023164,0.35291164,-0.00661922,0.00044760 ,-0.00519996,0.00056990,0.00014460,0.00024320,-0.00027621,-0.00024472, -0.00115875,-0.00068963,0.00002306,0.00025253,-0.01146227,-0.06193895, -0.00559082,0.02802447,0.00898779,0.00578609,-0.02721365,0.00391512,-0 .00718320,0.00097187,0.00154058,-0.00065596,0.00235981,0.00155435,-0.0 0113789,-0.00013147,0.00059283,0.00027656,-0.00020325,-0.00028962,-0.0 0013405,0.00143551,-0.00391237,-0.00189957,-0.00092909,-0.00267416,0.0 0139944,-0.00074744,-0.00087234,0.00036198,0.00018860,0.00051332,-0.00 031853,0.02242621,0.11889130,-0.03922020,-0.00529993,-0.02345364,-0.00 082833,-0.00003217,0.00177445,0.00000696,-0.00082482,-0.00599540,-0.00 049181,-0.00004591,0.00169073,-0.02299886,-0.00520361,-0.07492186,0.00 340822,0.00036964,0.00057076,0.00859395,-0.00535842,0.00758844,-0.0002 7546,-0.00097113,-0.00077189,-0.00058424,-0.00051104,-0.00003487,0.000 05552,-0.00009421,-0.00007013,0.00007475,0.00010625,0.00007188,0.00035 197,0.00024631,0.00032412,-0.00010260,-0.00055791,0.00002374,0.0000523 0,0.00010593,0.00006242,-0.00004754,-0.00008084,0.00009533,0.02883261, 0.09969759,0.36144621,-0.00740681,-0.00249215,-0.00152701,-0.00008175, 0.00033062,0.00004318,0.00043291,-0.00014315,-0.00217201,-0.00014614,- 0.00035338,-0.00050726,0.00588136,-0.00863568,-0.04519549,0.00383675,- 0.00093121,0.00041922,0.00020912,-0.00185420,0.00128527,-0.00151270,-0 .00085233,-0.00168445,-0.00046210,0.00021537,-0.00060004,0.00007106,-0 .00005574,0.00002911,0.00011763,-0.00019091,-0.00007815,-0.00022969,-0 .00004169,0.00008806,0.00002544,-0.00015029,-0.00016819,0.00013405,0.0 0002310,-0.00002648,-0.00004293,-0.00002077,0.00009415,-0.05144528,-0. 00465418,0.01459564,0.07028194,-0.00276868,0.00049520,0.00102055,0.000 03402,0.00018394,-0.00047439,0.00016596,0.00082753,-0.00078185,0.00005 522,0.00026425,0.00076651,0.00374385,-0.00633032,-0.00964197,-0.001431 52,0.00237460,0.00249496,-0.00163260,-0.00147926,-0.00106504,-0.001109 68,-0.00074777,-0.00117487,-0.00014626,0.00012549,-0.00052903,-0.00001 714,-0.00000081,0.00007561,0.00008365,-0.00005820,-0.00001951,0.000241 14,-0.00010516,0.00001059,-0.00022218,0.00018175,-0.00010494,0.0000236 7,-0.00002560,0.00014776,-0.00004813,-0.00014232,0.00015222,-0.0180893 7,-0.06218735,-0.08271836,0.12081223,0.56762101,-0.00976017,-0.0017858 2,0.00294856,0.00027720,0.00012548,0.00067010,0.00068186,-0.00040276,- 0.00265544,0.00032825,0.00007764,0.00049906,-0.00390570,-0.00475685,-0 .03463450,0.00258306,0.00156921,0.00240795,0.00106056,0.00072338,0.001 47543,-0.00023679,-0.00072746,0.00097691,-0.00013339,0.00013012,-0.000 26617,0.00002471,-0.00007840,0.00007573,0.00016173,0.00015214,0.000075 76,-0.00004857,0.00016628,-0.00005187,-0.00008987,0.00011355,-0.000252 77,0.00007545,0.00004779,0.00008962,-0.00003982,-0.00014974,0.00023550 ,-0.01381893,-0.03592799,-0.24411602,0.02078948,0.01086657,0.31636246, -0.00052880,0.00049904,-0.00014342,0.00006751,-0.00005526,-0.00006894, 0.00000668,0.00001704,-0.00007746,-0.00000216,0.00008574,0.00024130,-0 .00012772,-0.00441202,-0.00156277,-0.00082647,0.00057132,-0.00047441,- 0.00039111,-0.00008166,0.00014253,0.00015595,0.00002599,-0.00031323,0. 00008427,0.00009636,-0.00023107,-0.00001697,0.00009263,0.00002023,-0.0 0000735,-0.00005686,-0.00001440,0.00002247,0.00005937,0.00002814,0.000 02888,-0.00007151,0.00000676,-0.00001011,0.00004220,-0.00000800,0.0000 0702,-0.00002764,-0.00002640,-0.00088086,0.00170856,0.00375226,-0.0204 1444,-0.10000415,0.00159096,0.02287547,0.00084306,0.00024248,0.0001904 3,-0.00004574,0.00000159,-0.00003112,0.00003847,0.00004944,0.00031597, -0.00003620,-0.00004257,-0.00000296,-0.00303010,0.00017261,0.00031677, -0.00005100,-0.00069891,-0.00043107,0.00042102,-0.00031809,0.00039600, -0.00000120,-0.00009025,-0.00013024,0.00000493,-0.00006855,0.00002496, 0.00002242,0.00002780,-0.00001293,-0.00002536,0.00000093,0.00000923,0. 00002093,0.00001801,0.00016643,0.00003075,-0.00003792,-0.00005480,0.00 001154,0.00004989,-0.00003170,-0.00003579,0.00000878,-0.00004428,0.001 53353,-0.00038794,-0.00208539,-0.10131904,-0.50141213,0.02927506,0.101 31301,0.50227955,-0.00103724,-0.00002974,-0.00006717,-0.00001369,0.000 07366,-0.00020854,0.00002339,0.00025181,-0.00029184,-0.00002570,0.0001 1652,0.00021861,0.00308330,-0.00394957,-0.00249886,-0.00064831,0.00072 265,0.00064027,-0.00011264,0.00035662,-0.00088125,-0.00013713,-0.00001 265,0.00035099,0.00010236,-0.00000525,-0.00001334,-0.00000999,0.000035 20,0.00000914,-0.00000146,0.00003866,0.00004507,0.00005669,0.00002157, -0.00015838,-0.00008636,0.00002604,-0.00001798,0.00000809,0.00000600,0 .00010530,0.00000723,-0.00014759,0.00011069,-0.01389779,-0.05073104,-0 .02243517,0.01544725,0.08088951,-0.04459009,-0.00287908,-0.02765131,0. 06948261,0.00103128,0.00054393,-0.00007614,0.00016558,-0.00012844,-0.0 0024222,-0.00007111,-0.00003901,0.00039921,-0.00017096,-0.00016926,-0. 00031058,-0.04249873,-0.00287735,-0.00184529,0.00116469,0.00128324,-0. 00147827,-0.13432564,-0.03529744,-0.05595802,-0.03040396,0.00269984,-0 .00446952,-0.01807660,0.01253583,-0.00047790,0.00044552,-0.00122267,0. 00005364,0.00094656,-0.00089076,-0.00027549,0.00143711,0.00063596,0.00 087209,-0.00011731,-0.00000223,0.00003770,-0.00033709,0.00000202,0.000 13276,0.00024167,-0.00011799,0.00017192,-0.00296589,-0.00558296,0.0050 8704,0.00100422,0.00052574,0.00055613,-0.00024436,0.00023514,0.0001785 6,0.33032521,0.00033409,0.00038663,0.00005453,-0.00006782,-0.00004074, -0.00016543,-0.00014124,-0.00006911,0.00033459,-0.00007284,-0.00004842 ,0.00005626,-0.01889844,0.00576627,-0.00705142,-0.00075601,-0.00016408 ,-0.00114419,-0.01572205,-0.06656600,-0.01468397,-0.00004067,-0.001284 16,-0.00248401,0.04041880,-0.00962417,0.00471986,0.00105494,0.00211027 ,0.00032240,-0.00013430,0.00128367,0.00005238,-0.00057603,-0.00569471, -0.00287008,0.00033866,-0.00009855,-0.00019321,0.00189928,-0.00052518, 0.00019902,-0.00026830,0.00002597,0.00013175,-0.00578715,-0.00507710,0 .00240742,0.00018031,0.00048503,0.00078296,0.00011949,0.00017425,-0.00 005321,-0.09810965,0.36084406,-0.00055888,-0.00008720,-0.00072789,0.00 026004,0.00003587,0.00029788,0.00094318,0.00032654,0.00022854,0.000380 67,0.00015406,0.00022622,0.01484768,-0.00317934,0.00256009,-0.00019534 ,-0.00033969,0.00074749,-0.03464350,-0.02233565,-0.07132200,-0.0366301 6,0.00203079,-0.00157076,0.01518950,-0.00329587,0.00152172,-0.00006469 ,0.00051235,0.00042923,0.00055357,0.00059655,0.00042995,0.00003055,-0. 00232379,-0.00062776,-0.00017799,0.00007821,-0.00003606,0.00066738,-0. 00021335,0.00042797,0.00032237,-0.00015251,0.00028653,0.00237834,0.001 81157,-0.00237952,-0.00090453,-0.00014813,0.00078787,0.00005530,-0.000 21983,0.00018454,-0.01285723,0.21087681,0.19875464,-0.00072041,0.00033 126,-0.00023134,0.00012731,-0.00003073,0.00006033,0.00006236,-0.000007 31,0.00041064,0.00014819,0.00010815,0.00021379,0.00006444,0.00066373,0 .00169617,-0.00125957,0.00081649,0.00031490,-0.02302923,0.04839839,0.0 3172624,0.00550176,0.00046699,0.00200308,-0.01033271,-0.00167130,-0.00 048789,0.00027638,0.00013669,-0.00041759,-0.00022257,0.00034950,0.0004 3413,0.00103755,0.00276478,0.00112709,0.00007961,-0.00009671,0.0000447 6,-0.00099788,0.00026690,-0.00022481,0.00007389,-0.00010217,-0.0001144 6,0.00059248,0.00082444,-0.00026220,-0.00025264,-0.00021579,-0.0000961 6,0.00020210,0.00006963,-0.00005749,-0.10755019,0.09622893,0.05040372, 0.13619914,0.00010796,0.00035513,-0.00000059,-0.00005767,0.00003042,-0 .00006349,-0.00003136,-0.00012674,-0.00037220,-0.00022839,0.00000215,0 .00016992,-0.00425291,-0.00245725,0.00159324,-0.00066125,0.00186917,0. 00014842,0.02845958,-0.01917982,-0.00814223,-0.00461816,0.00167262,0.0 0098396,0.00544295,0.00249068,0.00071193,-0.00034954,0.00015629,0.0000 9758,-0.00017471,-0.00008668,-0.00003765,-0.00080854,-0.00137789,-0.00 075675,0.00007475,-0.00000001,-0.00002051,0.00057142,-0.00014309,0.000 10420,0.00002990,0.00001055,0.00005224,-0.00038965,0.00097401,0.000850 60,0.00013309,-0.00006988,-0.00020117,0.00007835,0.00003102,0.00004210 ,0.12597608,-0.28188394,-0.18412740,-0.14930189,0.29773324,0.00022682, -0.00052410,0.00013207,-0.00008863,0.00003042,0.00011294,-0.00000156,- 0.00003768,-0.00028762,-0.00011945,-0.00003735,-0.00016485,-0.00057292 ,-0.00010981,0.00083095,0.00034038,-0.00034018,-0.00046243,0.01785143, -0.00041182,-0.00175056,-0.00128593,0.00148578,0.00214974,0.00007075,0 .00220940,0.00144326,-0.00036843,-0.00033574,-0.00005310,-0.00021756,0 .00041975,0.00022468,-0.00056141,-0.00036369,0.00012458,-0.00006855,0. 00005030,0.00001662,0.00014449,-0.00001417,0.00005325,0.00012304,-0.00 003986,0.00001588,0.00053491,0.00010880,0.00053042,0.00007224,0.000233 81,-0.00003807,-0.00003832,0.00000078,0.00001540,0.07050160,-0.1912924 5,-0.13021868,-0.08654291,0.18896779,0.12732553\\-0.00000124,0.0000009 7,-0.00000152,0.00000007,0.00000119,-0.00000088,-0.00000053,0.00000145 ,0.00000017,-0.00000291,0.00000296,-0.00000161,-0.00000514,0.00000331, 0.00000299,0.00000229,-0.00000163,-0.00000109,-0.00000602,0.00000409,0 .00000058,0.00000060,0.00000005,0.00000338,0.00000268,-0.00000243,0.00 000289,-0.00000047,-0.00000106,-0.00000056,-0.00000413,-0.00000129,-0. 00000046,-0.00000056,-0.00000374,-0.00000026,-0.00000148,-0.00000102,0 .00000047,-0.00000198,0.00000120,-0.00000057,0.00000173,-0.00000073,-0 .00000180,0.00000801,0.00000215,-0.00001225,-0.00000344,0.00000337,0.0 0001345,0.00000057,-0.00000513,-0.00000448,-0.00000168,0.00001751,0.00 001396,0.00001361,-0.00002122,-0.00001241\\\@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 2 days 17 hours 50 minutes 52.9 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 22:15:09 2017.