Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9491225/Gau-45446.inp" -scrdir="/scratch/9491225/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 45451. 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 2-Apr-2018 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=2-ma-15-b04-avtz.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; ---- M004 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 2.09359 -0.10978 -0.76803 1 2.44005 -1.14966 -0.75689 1 1.96467 0.20585 -1.80924 1 2.86739 0.51963 -0.31527 6 0.77866 0.03871 0.00466 6 -0.33511 -0.76075 -0.71466 1 -0.00827 -1.80567 -0.80601 1 -0.42033 -0.36535 -1.73592 6 -1.73322 -0.75104 -0.05397 1 -1.68494 -1.19086 0.94996 1 -2.36442 -1.44391 -0.64297 6 -2.40615 0.58245 0.00187 1 -2.45971 1.20244 -0.89068 1 -3.06506 0.84201 0.82619 1 -0.41376 1.58242 0.31602 6 0.96658 -0.40756 1.46451 1 0.071 -0.20793 2.06427 1 1.18621 -1.48092 1.53019 1 1.79796 0.1446 1.91558 8 0.4879 1.44939 -0.03144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0961 estimate D2E/DX2 ! ! R2 R(1,3) 1.0956 estimate D2E/DX2 ! ! R3 R(1,4) 1.0954 estimate D2E/DX2 ! ! R4 R(1,5) 1.5324 estimate D2E/DX2 ! ! R5 R(5,6) 1.5482 estimate D2E/DX2 ! ! R6 R(5,16) 1.5381 estimate D2E/DX2 ! ! R7 R(5,20) 1.4408 estimate D2E/DX2 ! ! R8 R(6,7) 1.0987 estimate D2E/DX2 ! ! R9 R(6,8) 1.0984 estimate D2E/DX2 ! ! R10 R(6,9) 1.5464 estimate D2E/DX2 ! ! R11 R(9,10) 1.0971 estimate D2E/DX2 ! ! R12 R(9,11) 1.107 estimate D2E/DX2 ! ! R13 R(9,12) 1.4947 estimate D2E/DX2 ! ! R14 R(12,13) 1.0881 estimate D2E/DX2 ! ! R15 R(12,14) 1.0867 estimate D2E/DX2 ! ! R16 R(15,20) 0.9754 estimate D2E/DX2 ! ! R17 R(16,17) 1.0962 estimate D2E/DX2 ! ! R18 R(16,18) 1.0976 estimate D2E/DX2 ! ! R19 R(16,19) 1.0952 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.672 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.5196 estimate D2E/DX2 ! ! A3 A(2,1,5) 110.9794 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.0831 estimate D2E/DX2 ! ! A5 A(3,1,5) 110.5064 estimate D2E/DX2 ! ! A6 A(4,1,5) 110.0034 estimate D2E/DX2 ! ! A7 A(1,5,6) 109.4507 estimate D2E/DX2 ! ! A8 A(1,5,16) 110.221 estimate D2E/DX2 ! ! A9 A(1,5,20) 104.7979 estimate D2E/DX2 ! ! A10 A(6,5,16) 112.2752 estimate D2E/DX2 ! ! A11 A(6,5,20) 110.4114 estimate D2E/DX2 ! ! A12 A(16,5,20) 109.4221 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.4051 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.5717 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.6575 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.7461 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.0871 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.9552 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.4052 estimate D2E/DX2 ! ! A20 A(6,9,11) 106.515 estimate D2E/DX2 ! ! A21 A(6,9,12) 115.3789 estimate D2E/DX2 ! ! A22 A(10,9,11) 105.1331 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.0769 estimate D2E/DX2 ! ! A24 A(11,9,12) 108.7575 estimate D2E/DX2 ! ! A25 A(9,12,13) 119.991 estimate D2E/DX2 ! ! A26 A(9,12,14) 120.9562 estimate D2E/DX2 ! ! A27 A(13,12,14) 117.1469 estimate D2E/DX2 ! ! A28 A(5,16,17) 111.5093 estimate D2E/DX2 ! ! A29 A(5,16,18) 111.4076 estimate D2E/DX2 ! ! A30 A(5,16,19) 109.7172 estimate D2E/DX2 ! ! A31 A(17,16,18) 107.9892 estimate D2E/DX2 ! ! A32 A(17,16,19) 107.6395 estimate D2E/DX2 ! ! A33 A(18,16,19) 108.45 estimate D2E/DX2 ! ! A34 A(5,20,15) 108.1288 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -64.647 estimate D2E/DX2 ! ! D2 D(2,1,5,16) 59.304 estimate D2E/DX2 ! ! D3 D(2,1,5,20) 176.9384 estimate D2E/DX2 ! ! D4 D(3,1,5,6) 55.983 estimate D2E/DX2 ! ! D5 D(3,1,5,16) 179.934 estimate D2E/DX2 ! ! D6 D(3,1,5,20) -62.4316 estimate D2E/DX2 ! ! D7 D(4,1,5,6) 175.2465 estimate D2E/DX2 ! ! D8 D(4,1,5,16) -60.8026 estimate D2E/DX2 ! ! D9 D(4,1,5,20) 56.8319 estimate D2E/DX2 ! ! D10 D(1,5,6,7) 56.4468 estimate D2E/DX2 ! ! D11 D(1,5,6,8) -58.6345 estimate D2E/DX2 ! ! D12 D(1,5,6,9) 178.6664 estimate D2E/DX2 ! ! D13 D(16,5,6,7) -66.2902 estimate D2E/DX2 ! ! D14 D(16,5,6,8) 178.6286 estimate D2E/DX2 ! ! D15 D(16,5,6,9) 55.9294 estimate D2E/DX2 ! ! D16 D(20,5,6,7) 171.3086 estimate D2E/DX2 ! ! D17 D(20,5,6,8) 56.2274 estimate D2E/DX2 ! ! D18 D(20,5,6,9) -66.4718 estimate D2E/DX2 ! ! D19 D(1,5,16,17) 173.7779 estimate D2E/DX2 ! ! D20 D(1,5,16,18) -65.4876 estimate D2E/DX2 ! ! D21 D(1,5,16,19) 54.6188 estimate D2E/DX2 ! ! D22 D(6,5,16,17) -63.921 estimate D2E/DX2 ! ! D23 D(6,5,16,18) 56.8135 estimate D2E/DX2 ! ! D24 D(6,5,16,19) 176.9198 estimate D2E/DX2 ! ! D25 D(20,5,16,17) 59.039 estimate D2E/DX2 ! ! D26 D(20,5,16,18) 179.7735 estimate D2E/DX2 ! ! D27 D(20,5,16,19) -60.1202 estimate D2E/DX2 ! ! D28 D(1,5,20,15) 170.6371 estimate D2E/DX2 ! ! D29 D(6,5,20,15) 52.8753 estimate D2E/DX2 ! ! D30 D(16,5,20,15) -71.1847 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -60.9892 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -174.6188 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 64.592 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 61.3962 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -52.2334 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -173.0225 estimate D2E/DX2 ! ! D37 D(8,6,9,10) 177.0328 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 63.4032 estimate D2E/DX2 ! ! D39 D(8,6,9,12) -57.386 estimate D2E/DX2 ! ! D40 D(6,9,12,13) 48.683 estimate D2E/DX2 ! ! D41 D(6,9,12,14) -147.4753 estimate D2E/DX2 ! ! D42 D(10,9,12,13) 174.4329 estimate D2E/DX2 ! ! D43 D(10,9,12,14) -21.7254 estimate D2E/DX2 ! ! D44 D(11,9,12,13) -70.8799 estimate D2E/DX2 ! ! D45 D(11,9,12,14) 92.9618 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 108 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.093593 -0.109782 -0.768026 2 1 0 2.440052 -1.149661 -0.756894 3 1 0 1.964668 0.205852 -1.809237 4 1 0 2.867389 0.519625 -0.315267 5 6 0 0.778655 0.038705 0.004660 6 6 0 -0.335111 -0.760745 -0.714659 7 1 0 -0.008270 -1.805669 -0.806013 8 1 0 -0.420328 -0.365346 -1.735917 9 6 0 -1.733219 -0.751038 -0.053966 10 1 0 -1.684937 -1.190858 0.949958 11 1 0 -2.364422 -1.443907 -0.642970 12 6 0 -2.406153 0.582451 0.001872 13 1 0 -2.459710 1.202443 -0.890677 14 1 0 -3.065059 0.842011 0.826185 15 1 0 -0.413755 1.582421 0.316022 16 6 0 0.966576 -0.407557 1.464506 17 1 0 0.071000 -0.207929 2.064266 18 1 0 1.186208 -1.480920 1.530191 19 1 0 1.797956 0.144595 1.915575 20 8 0 0.487896 1.449393 -0.031443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096132 0.000000 3 H 1.095613 1.780683 0.000000 4 H 1.095401 1.778811 1.773501 0.000000 5 C 1.532369 2.180004 2.173658 2.167129 0.000000 6 C 2.514996 2.802600 2.724224 3.472012 1.548230 7 H 2.700982 2.535161 2.990846 3.730582 2.162905 8 H 2.705906 3.123365 2.453538 3.689242 2.151842 9 C 3.945324 4.250788 4.203687 4.780006 2.633751 10 H 4.289229 4.464367 4.783678 5.024960 2.911134 11 H 4.655043 4.814824 4.777332 5.597740 3.535038 12 C 4.617320 5.202080 4.746158 5.283443 3.230893 13 H 4.740205 5.436723 4.627317 5.401418 3.555689 14 H 5.482619 6.064581 5.713869 6.049858 4.011775 15 H 3.213332 4.093853 3.473984 3.506275 1.975309 16 C 2.518539 2.767032 3.477046 2.764118 1.538055 17 H 3.481723 3.802395 4.331422 3.743168 2.191707 18 H 2.825804 2.629185 3.821384 3.199104 2.191485 19 H 2.711793 3.038005 3.729044 2.502197 2.168360 20 O 2.356235 3.330507 2.624462 2.570411 1.440793 6 7 8 9 10 6 C 0.000000 7 H 1.098652 0.000000 8 H 1.098440 1.763248 0.000000 9 C 1.546388 2.157144 2.168271 0.000000 10 H 2.185858 2.504524 3.081336 1.097104 0.000000 11 H 2.142418 2.389332 2.477363 1.106983 1.750187 12 C 2.570371 3.479316 2.803878 1.494708 2.136269 13 H 2.898105 3.881425 2.707669 2.245877 3.117066 14 H 3.520745 4.360991 3.875136 2.255276 2.460206 15 H 2.561038 3.592010 2.829186 2.706087 3.115904 16 C 2.562790 2.839066 3.488265 3.116509 2.812266 17 H 2.862334 3.285964 3.835046 2.834974 2.300249 18 H 2.805782 2.643878 3.806957 3.400784 2.943515 19 H 3.505388 3.804343 4.302815 4.141310 3.853102 20 O 2.455369 3.382539 2.650166 3.126620 3.557426 11 12 13 14 15 11 H 0.000000 12 C 2.126897 0.000000 13 H 2.659625 1.088073 0.000000 14 H 2.806195 1.086748 1.855795 0.000000 15 H 3.726047 2.251284 2.405502 2.799623 0.000000 16 C 4.075662 3.807193 4.458522 4.268835 2.680362 17 H 3.845523 3.318803 4.138276 3.531301 2.548862 18 H 4.163048 4.415690 5.133591 4.895396 3.663079 19 H 5.137595 4.639882 5.207861 5.032104 3.085057 20 O 4.108633 3.021294 3.080203 3.705122 0.975399 16 17 18 19 20 16 C 0.000000 17 H 1.096184 0.000000 18 H 1.097570 1.774664 0.000000 19 H 1.095230 1.768830 1.779060 0.000000 20 O 2.432131 2.704166 3.393092 2.685076 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 2.093593 -0.109782 -0.768026 2 1 0 2.440052 -1.149661 -0.756894 3 1 0 1.964668 0.205852 -1.809237 4 1 0 2.867389 0.519625 -0.315267 5 6 0 0.778655 0.038705 0.004660 6 6 0 -0.335111 -0.760745 -0.714659 7 1 0 -0.008270 -1.805669 -0.806013 8 1 0 -0.420328 -0.365346 -1.735917 9 6 0 -1.733219 -0.751038 -0.053966 10 1 0 -1.684937 -1.190858 0.949958 11 1 0 -2.364422 -1.443907 -0.642970 12 6 0 -2.406153 0.582451 0.001872 13 1 0 -2.459710 1.202443 -0.890677 14 1 0 -3.065059 0.842011 0.826185 15 1 0 -0.413755 1.582421 0.316022 16 6 0 0.966576 -0.407557 1.464506 17 1 0 0.071000 -0.207929 2.064266 18 1 0 1.186208 -1.480920 1.530191 19 1 0 1.797956 0.144595 1.915575 20 8 0 0.487896 1.449393 -0.031443 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9212856 1.7486288 1.6956192 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 330.9007142123 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 = 330.8875728223 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.08D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 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) = -311.654712171 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0071 = 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.24017 -10.34425 -10.30339 -10.29835 -10.28761 Alpha occ. eigenvalues -- -10.27319 -10.26964 -1.11174 -0.90635 -0.86602 Alpha occ. eigenvalues -- -0.78677 -0.77897 -0.69573 -0.65280 -0.58626 Alpha occ. eigenvalues -- -0.55318 -0.54481 -0.52510 -0.50259 -0.49514 Alpha occ. eigenvalues -- -0.46595 -0.46259 -0.45724 -0.44082 -0.42910 Alpha occ. eigenvalues -- -0.41816 -0.39968 -0.35216 -0.29518 Alpha virt. eigenvalues -- 0.02832 0.03649 0.03792 0.03995 0.05326 Alpha virt. eigenvalues -- 0.05579 0.05670 0.05865 0.06215 0.07555 Alpha virt. eigenvalues -- 0.07956 0.08163 0.08397 0.10619 0.11250 Alpha virt. eigenvalues -- 0.11484 0.11904 0.12141 0.12296 0.12940 Alpha virt. eigenvalues -- 0.13471 0.13684 0.13978 0.14416 0.14720 Alpha virt. eigenvalues -- 0.14923 0.15350 0.15886 0.16281 0.16873 Alpha virt. eigenvalues -- 0.17350 0.17528 0.18685 0.19249 0.19820 Alpha virt. eigenvalues -- 0.20475 0.21761 0.22282 0.22897 0.23362 Alpha virt. eigenvalues -- 0.23760 0.24319 0.25049 0.25971 0.26278 Alpha virt. eigenvalues -- 0.26767 0.27006 0.27303 0.27678 0.28606 Alpha virt. eigenvalues -- 0.29584 0.30022 0.30619 0.30713 0.31354 Alpha virt. eigenvalues -- 0.31784 0.32042 0.33047 0.33146 0.33756 Alpha virt. eigenvalues -- 0.33971 0.34747 0.35401 0.35713 0.36742 Alpha virt. eigenvalues -- 0.36861 0.37011 0.37752 0.38170 0.38389 Alpha virt. eigenvalues -- 0.39511 0.39690 0.39832 0.40199 0.40410 Alpha virt. eigenvalues -- 0.40951 0.41439 0.41852 0.42623 0.42812 Alpha virt. eigenvalues -- 0.43271 0.43523 0.44090 0.44633 0.45066 Alpha virt. eigenvalues -- 0.45454 0.45759 0.45916 0.46591 0.47310 Alpha virt. eigenvalues -- 0.47623 0.47958 0.48523 0.48688 0.49234 Alpha virt. eigenvalues -- 0.50195 0.51653 0.51798 0.53053 0.53348 Alpha virt. eigenvalues -- 0.53828 0.54148 0.54480 0.55201 0.55278 Alpha virt. eigenvalues -- 0.55701 0.56950 0.57007 0.57717 0.58255 Alpha virt. eigenvalues -- 0.58983 0.59573 0.59838 0.60398 0.61084 Alpha virt. eigenvalues -- 0.61602 0.61649 0.62629 0.63268 0.64039 Alpha virt. eigenvalues -- 0.65051 0.65938 0.66246 0.67123 0.67625 Alpha virt. eigenvalues -- 0.68669 0.69785 0.70516 0.71655 0.71850 Alpha virt. eigenvalues -- 0.72982 0.73921 0.74070 0.75017 0.75558 Alpha virt. eigenvalues -- 0.76411 0.77154 0.77459 0.77938 0.78888 Alpha virt. eigenvalues -- 0.79969 0.80300 0.80739 0.81693 0.82174 Alpha virt. eigenvalues -- 0.82694 0.83155 0.83839 0.84999 0.85584 Alpha virt. eigenvalues -- 0.85751 0.86377 0.87058 0.88227 0.88868 Alpha virt. eigenvalues -- 0.89473 0.90009 0.90302 0.91098 0.91872 Alpha virt. eigenvalues -- 0.92110 0.92683 0.93440 0.93866 0.94774 Alpha virt. eigenvalues -- 0.94975 0.95757 0.95955 0.96608 0.97662 Alpha virt. eigenvalues -- 0.98862 0.99424 0.99912 1.00325 1.01301 Alpha virt. eigenvalues -- 1.01840 1.02313 1.03128 1.03782 1.05049 Alpha virt. eigenvalues -- 1.05250 1.06421 1.07055 1.07812 1.08660 Alpha virt. eigenvalues -- 1.08971 1.10304 1.11521 1.12055 1.12266 Alpha virt. eigenvalues -- 1.12743 1.13577 1.13702 1.15117 1.15518 Alpha virt. eigenvalues -- 1.15926 1.17257 1.18124 1.18494 1.19075 Alpha virt. eigenvalues -- 1.19406 1.19883 1.20540 1.21350 1.21915 Alpha virt. eigenvalues -- 1.23199 1.23529 1.24849 1.25104 1.25846 Alpha virt. eigenvalues -- 1.27120 1.27609 1.28456 1.29210 1.30599 Alpha virt. eigenvalues -- 1.31122 1.32274 1.33702 1.35126 1.35353 Alpha virt. eigenvalues -- 1.35607 1.36338 1.37646 1.38580 1.39330 Alpha virt. eigenvalues -- 1.39485 1.40477 1.40798 1.41103 1.43728 Alpha virt. eigenvalues -- 1.43872 1.45127 1.45332 1.45746 1.46131 Alpha virt. eigenvalues -- 1.47540 1.48865 1.49630 1.50138 1.50632 Alpha virt. eigenvalues -- 1.51267 1.51625 1.52029 1.53646 1.54447 Alpha virt. eigenvalues -- 1.55971 1.56249 1.56756 1.57505 1.58354 Alpha virt. eigenvalues -- 1.58870 1.59131 1.59636 1.61157 1.61344 Alpha virt. eigenvalues -- 1.62176 1.62286 1.63647 1.64117 1.64377 Alpha virt. eigenvalues -- 1.65914 1.66405 1.66635 1.67326 1.67540 Alpha virt. eigenvalues -- 1.69446 1.69977 1.70942 1.71949 1.72496 Alpha virt. eigenvalues -- 1.73606 1.74346 1.74816 1.75856 1.76195 Alpha virt. eigenvalues -- 1.76528 1.77787 1.78154 1.78358 1.79584 Alpha virt. eigenvalues -- 1.80953 1.81132 1.81870 1.82794 1.83587 Alpha virt. eigenvalues -- 1.84204 1.85677 1.86757 1.87978 1.89204 Alpha virt. eigenvalues -- 1.89593 1.90523 1.90783 1.91690 1.92677 Alpha virt. eigenvalues -- 1.94691 1.96051 1.96329 1.97676 1.99004 Alpha virt. eigenvalues -- 1.99218 2.00196 2.01808 2.02618 2.03286 Alpha virt. eigenvalues -- 2.03866 2.04840 2.06033 2.07717 2.08259 Alpha virt. eigenvalues -- 2.09552 2.11585 2.11956 2.13503 2.13988 Alpha virt. eigenvalues -- 2.15089 2.16515 2.17883 2.18736 2.19895 Alpha virt. eigenvalues -- 2.19956 2.21208 2.22321 2.23861 2.25020 Alpha virt. eigenvalues -- 2.25963 2.26785 2.28870 2.29397 2.30014 Alpha virt. eigenvalues -- 2.33110 2.33926 2.34857 2.37068 2.37736 Alpha virt. eigenvalues -- 2.38181 2.41717 2.42830 2.43564 2.45711 Alpha virt. eigenvalues -- 2.46977 2.50868 2.53037 2.55160 2.56127 Alpha virt. eigenvalues -- 2.62845 2.64723 2.65476 2.68497 2.69312 Alpha virt. eigenvalues -- 2.72171 2.73398 2.82713 2.86772 2.89230 Alpha virt. eigenvalues -- 2.89866 2.90130 2.94615 2.96303 3.00787 Alpha virt. eigenvalues -- 3.03492 3.03715 3.06779 3.09356 3.09591 Alpha virt. eigenvalues -- 3.12978 3.14931 3.17624 3.20089 3.21816 Alpha virt. eigenvalues -- 3.25944 3.28421 3.29244 3.31121 3.31516 Alpha virt. eigenvalues -- 3.32602 3.34646 3.35249 3.35530 3.38037 Alpha virt. eigenvalues -- 3.39463 3.41004 3.42935 3.44955 3.45559 Alpha virt. eigenvalues -- 3.46672 3.47839 3.48566 3.49495 3.49663 Alpha virt. eigenvalues -- 3.51879 3.53338 3.54346 3.54821 3.56244 Alpha virt. eigenvalues -- 3.58282 3.58799 3.59105 3.60687 3.62253 Alpha virt. eigenvalues -- 3.63660 3.63914 3.64884 3.66266 3.66655 Alpha virt. eigenvalues -- 3.67080 3.67949 3.68509 3.69446 3.71399 Alpha virt. eigenvalues -- 3.72180 3.72310 3.74315 3.76795 3.77385 Alpha virt. eigenvalues -- 3.77954 3.78640 3.79609 3.80755 3.81699 Alpha virt. eigenvalues -- 3.82506 3.83562 3.84587 3.85959 3.88174 Alpha virt. eigenvalues -- 3.89030 3.90003 3.91148 3.92014 3.93774 Alpha virt. eigenvalues -- 3.95705 3.97182 3.98136 3.99151 4.00260 Alpha virt. eigenvalues -- 4.01630 4.02623 4.03594 4.04511 4.05086 Alpha virt. eigenvalues -- 4.07876 4.08200 4.09521 4.09779 4.10284 Alpha virt. eigenvalues -- 4.12313 4.13054 4.14298 4.16583 4.17668 Alpha virt. eigenvalues -- 4.20073 4.21430 4.22260 4.24705 4.26643 Alpha virt. eigenvalues -- 4.28171 4.29246 4.30401 4.30814 4.31951 Alpha virt. eigenvalues -- 4.36348 4.36933 4.38624 4.39963 4.41386 Alpha virt. eigenvalues -- 4.42810 4.44760 4.46014 4.46892 4.48468 Alpha virt. eigenvalues -- 4.49045 4.51663 4.52625 4.53624 4.55597 Alpha virt. eigenvalues -- 4.56550 4.58627 4.59304 4.61458 4.63758 Alpha virt. eigenvalues -- 4.64247 4.64895 4.66726 4.67474 4.69283 Alpha virt. eigenvalues -- 4.71039 4.72529 4.73805 4.74902 4.75793 Alpha virt. eigenvalues -- 4.76623 4.78068 4.81223 4.81889 4.84120 Alpha virt. eigenvalues -- 4.85636 4.89533 4.90073 4.91675 4.93064 Alpha virt. eigenvalues -- 4.93635 4.96580 4.96731 4.98039 4.99203 Alpha virt. eigenvalues -- 4.99827 5.03008 5.05387 5.05816 5.08619 Alpha virt. eigenvalues -- 5.09904 5.10688 5.11903 5.13657 5.14816 Alpha virt. eigenvalues -- 5.15296 5.16272 5.17635 5.19795 5.20848 Alpha virt. eigenvalues -- 5.21720 5.24998 5.26269 5.27793 5.28487 Alpha virt. eigenvalues -- 5.29904 5.30790 5.31537 5.33158 5.34548 Alpha virt. eigenvalues -- 5.37015 5.37547 5.39934 5.40973 5.42228 Alpha virt. eigenvalues -- 5.43723 5.45506 5.49542 5.50452 5.53859 Alpha virt. eigenvalues -- 5.55381 5.56307 5.58704 5.60625 5.61856 Alpha virt. eigenvalues -- 5.65264 5.68365 5.77567 5.80702 5.82053 Alpha virt. eigenvalues -- 5.83718 5.84230 5.88303 5.90042 5.93202 Alpha virt. eigenvalues -- 5.95682 5.96710 5.99726 6.04074 6.07175 Alpha virt. eigenvalues -- 6.09783 6.13186 6.14105 6.30539 6.36870 Alpha virt. eigenvalues -- 6.46607 6.50351 6.57707 6.60185 6.63267 Alpha virt. eigenvalues -- 6.65754 6.69298 6.71191 6.76187 6.77214 Alpha virt. eigenvalues -- 6.83954 7.06104 7.09029 7.21193 7.26439 Alpha virt. eigenvalues -- 7.36746 7.54435 7.68374 7.97036 8.29591 Alpha virt. eigenvalues -- 16.16790 16.47062 17.17128 17.42081 17.88028 Alpha virt. eigenvalues -- 17.93494 19.13847 Beta occ. eigenvalues -- -19.23928 -10.34428 -10.29902 -10.29258 -10.28709 Beta occ. eigenvalues -- -10.27319 -10.26956 -1.10954 -0.90140 -0.85760 Beta occ. eigenvalues -- -0.78598 -0.76402 -0.67967 -0.65041 -0.58362 Beta occ. eigenvalues -- -0.54855 -0.54076 -0.52177 -0.49670 -0.48829 Beta occ. eigenvalues -- -0.46343 -0.45905 -0.45384 -0.43971 -0.42556 Beta occ. eigenvalues -- -0.41635 -0.39380 -0.35004 Beta virt. eigenvalues -- -0.00503 0.03209 0.03881 0.04066 0.04290 Beta virt. eigenvalues -- 0.05542 0.05767 0.05929 0.06093 0.06656 Beta virt. eigenvalues -- 0.07719 0.08217 0.08462 0.08633 0.10944 Beta virt. eigenvalues -- 0.11511 0.11693 0.12144 0.12342 0.12861 Beta virt. eigenvalues -- 0.13065 0.13660 0.13865 0.14201 0.14635 Beta virt. eigenvalues -- 0.14948 0.15260 0.15959 0.16244 0.16590 Beta virt. eigenvalues -- 0.17052 0.17506 0.17876 0.18849 0.19500 Beta virt. eigenvalues -- 0.19996 0.20678 0.21843 0.22512 0.23037 Beta virt. eigenvalues -- 0.23517 0.23989 0.24527 0.25195 0.26188 Beta virt. eigenvalues -- 0.26587 0.26874 0.27198 0.27591 0.27808 Beta virt. eigenvalues -- 0.28826 0.29686 0.30199 0.30771 0.30986 Beta virt. eigenvalues -- 0.31444 0.31989 0.32566 0.33249 0.33764 Beta virt. eigenvalues -- 0.34078 0.34374 0.35030 0.35503 0.35811 Beta virt. eigenvalues -- 0.36852 0.36935 0.37051 0.37859 0.38272 Beta virt. eigenvalues -- 0.38518 0.39624 0.39886 0.39958 0.40343 Beta virt. eigenvalues -- 0.40584 0.41063 0.41531 0.41882 0.42782 Beta virt. eigenvalues -- 0.42945 0.43378 0.43595 0.44300 0.44657 Beta virt. eigenvalues -- 0.45130 0.45518 0.45975 0.46112 0.46882 Beta virt. eigenvalues -- 0.47387 0.47753 0.47964 0.48627 0.48985 Beta virt. eigenvalues -- 0.49277 0.50374 0.51726 0.52017 0.53124 Beta virt. eigenvalues -- 0.53508 0.54083 0.54382 0.54521 0.55326 Beta virt. eigenvalues -- 0.55355 0.55773 0.56978 0.57035 0.57710 Beta virt. eigenvalues -- 0.58231 0.59004 0.59566 0.59839 0.60442 Beta virt. eigenvalues -- 0.61141 0.61719 0.61818 0.62648 0.63338 Beta virt. eigenvalues -- 0.64053 0.65257 0.65906 0.66380 0.67222 Beta virt. eigenvalues -- 0.67764 0.68766 0.69885 0.70635 0.71739 Beta virt. eigenvalues -- 0.72101 0.73263 0.74090 0.74563 0.75082 Beta virt. eigenvalues -- 0.75756 0.76565 0.77352 0.77613 0.77963 Beta virt. eigenvalues -- 0.79074 0.79988 0.80483 0.80805 0.81825 Beta virt. eigenvalues -- 0.82220 0.82726 0.83251 0.83895 0.85113 Beta virt. eigenvalues -- 0.85669 0.85809 0.86454 0.87225 0.88295 Beta virt. eigenvalues -- 0.88890 0.89659 0.90121 0.90455 0.91145 Beta virt. eigenvalues -- 0.92067 0.92234 0.92709 0.93507 0.93935 Beta virt. eigenvalues -- 0.94905 0.95058 0.95808 0.96017 0.96688 Beta virt. eigenvalues -- 0.97725 0.98953 0.99516 0.99998 1.00354 Beta virt. eigenvalues -- 1.01359 1.01866 1.02567 1.03201 1.03912 Beta virt. eigenvalues -- 1.05274 1.05392 1.06510 1.07150 1.07935 Beta virt. eigenvalues -- 1.08735 1.09046 1.10443 1.11478 1.12075 Beta virt. eigenvalues -- 1.12368 1.12877 1.13694 1.13806 1.15207 Beta virt. eigenvalues -- 1.15530 1.15951 1.17299 1.18230 1.18626 Beta virt. eigenvalues -- 1.19324 1.19459 1.19926 1.20589 1.21663 Beta virt. eigenvalues -- 1.21975 1.23311 1.23616 1.24900 1.25190 Beta virt. eigenvalues -- 1.26119 1.27121 1.27602 1.28489 1.29215 Beta virt. eigenvalues -- 1.30637 1.31133 1.32329 1.33745 1.35274 Beta virt. eigenvalues -- 1.35398 1.35668 1.36349 1.37770 1.38589 Beta virt. eigenvalues -- 1.39346 1.39482 1.40500 1.40826 1.41273 Beta virt. eigenvalues -- 1.43755 1.44127 1.45139 1.45409 1.45857 Beta virt. eigenvalues -- 1.46224 1.47536 1.48959 1.49686 1.50299 Beta virt. eigenvalues -- 1.50689 1.51365 1.51901 1.52160 1.53729 Beta virt. eigenvalues -- 1.54640 1.56020 1.56603 1.56808 1.57634 Beta virt. eigenvalues -- 1.58487 1.58940 1.59226 1.59780 1.61242 Beta virt. eigenvalues -- 1.61563 1.62292 1.62343 1.63876 1.64146 Beta virt. eigenvalues -- 1.64584 1.66040 1.66555 1.66721 1.67552 Beta virt. eigenvalues -- 1.67629 1.69594 1.70136 1.71062 1.72279 Beta virt. eigenvalues -- 1.72523 1.73823 1.74518 1.75129 1.76057 Beta virt. eigenvalues -- 1.76204 1.76673 1.78056 1.78240 1.78679 Beta virt. eigenvalues -- 1.79743 1.81216 1.81305 1.82000 1.83146 Beta virt. eigenvalues -- 1.83781 1.84525 1.85791 1.86906 1.88092 Beta virt. eigenvalues -- 1.89276 1.89795 1.90607 1.90838 1.91809 Beta virt. eigenvalues -- 1.92895 1.94765 1.96183 1.96442 1.97866 Beta virt. eigenvalues -- 1.99054 1.99328 2.00343 2.01926 2.02683 Beta virt. eigenvalues -- 2.03389 2.04288 2.04956 2.06344 2.07939 Beta virt. eigenvalues -- 2.08376 2.09599 2.11749 2.12161 2.13602 Beta virt. eigenvalues -- 2.14235 2.15290 2.16707 2.18071 2.18947 Beta virt. eigenvalues -- 2.19986 2.20251 2.21394 2.22402 2.23907 Beta virt. eigenvalues -- 2.25259 2.26057 2.26957 2.29049 2.29581 Beta virt. eigenvalues -- 2.30091 2.33208 2.34114 2.35031 2.37107 Beta virt. eigenvalues -- 2.37918 2.38499 2.41788 2.42885 2.43723 Beta virt. eigenvalues -- 2.45784 2.47132 2.51035 2.53042 2.55315 Beta virt. eigenvalues -- 2.56202 2.62945 2.64791 2.65914 2.68648 Beta virt. eigenvalues -- 2.69453 2.72389 2.73564 2.82807 2.87016 Beta virt. eigenvalues -- 2.89759 2.90342 2.90652 2.94974 2.96467 Beta virt. eigenvalues -- 3.01367 3.03665 3.05087 3.07175 3.09595 Beta virt. eigenvalues -- 3.10336 3.13372 3.15539 3.18158 3.20801 Beta virt. eigenvalues -- 3.22404 3.26574 3.28725 3.29659 3.31420 Beta virt. eigenvalues -- 3.32050 3.33094 3.35278 3.35843 3.36132 Beta virt. eigenvalues -- 3.38298 3.40035 3.41189 3.43566 3.45193 Beta virt. eigenvalues -- 3.45841 3.47714 3.48449 3.48883 3.50059 Beta virt. eigenvalues -- 3.50409 3.52368 3.53796 3.54711 3.55430 Beta virt. eigenvalues -- 3.56507 3.58517 3.59185 3.59477 3.61021 Beta virt. eigenvalues -- 3.62533 3.64044 3.64270 3.65853 3.66740 Beta virt. eigenvalues -- 3.67353 3.67436 3.68719 3.69475 3.69671 Beta virt. eigenvalues -- 3.71900 3.72491 3.72740 3.74737 3.77130 Beta virt. eigenvalues -- 3.77958 3.78753 3.79007 3.80179 3.80906 Beta virt. eigenvalues -- 3.82126 3.82712 3.84077 3.85234 3.87268 Beta virt. eigenvalues -- 3.88308 3.89473 3.90413 3.91646 3.92336 Beta virt. eigenvalues -- 3.94081 3.95837 3.97415 3.98544 3.99409 Beta virt. eigenvalues -- 4.00662 4.02044 4.02922 4.03953 4.04731 Beta virt. eigenvalues -- 4.05579 4.08119 4.08505 4.09811 4.10133 Beta virt. eigenvalues -- 4.10378 4.12466 4.13197 4.14574 4.16767 Beta virt. eigenvalues -- 4.18304 4.20242 4.21605 4.22627 4.24942 Beta virt. eigenvalues -- 4.26835 4.28471 4.29357 4.30774 4.31001 Beta virt. eigenvalues -- 4.32373 4.36416 4.37073 4.38677 4.40306 Beta virt. eigenvalues -- 4.41556 4.42965 4.44878 4.46374 4.46980 Beta virt. eigenvalues -- 4.48702 4.49179 4.51819 4.53011 4.53661 Beta virt. eigenvalues -- 4.55703 4.56755 4.58758 4.59388 4.61568 Beta virt. eigenvalues -- 4.64105 4.64371 4.64996 4.66930 4.67675 Beta virt. eigenvalues -- 4.69353 4.71221 4.72835 4.73951 4.75168 Beta virt. eigenvalues -- 4.76017 4.76743 4.78195 4.81350 4.82245 Beta virt. eigenvalues -- 4.84239 4.85708 4.89632 4.90260 4.92271 Beta virt. eigenvalues -- 4.93163 4.94152 4.96799 4.96966 4.98203 Beta virt. eigenvalues -- 4.99469 5.00005 5.03147 5.05506 5.06025 Beta virt. eigenvalues -- 5.09065 5.10163 5.10984 5.12407 5.13702 Beta virt. eigenvalues -- 5.15166 5.15711 5.16483 5.17858 5.19974 Beta virt. eigenvalues -- 5.21319 5.22064 5.25170 5.26457 5.28120 Beta virt. eigenvalues -- 5.28792 5.30153 5.30880 5.31683 5.33323 Beta virt. eigenvalues -- 5.34652 5.37076 5.37894 5.40076 5.41180 Beta virt. eigenvalues -- 5.42526 5.43830 5.45677 5.49661 5.50659 Beta virt. eigenvalues -- 5.53872 5.55444 5.56429 5.58910 5.60778 Beta virt. eigenvalues -- 5.61909 5.65350 5.68420 5.77840 5.80733 Beta virt. eigenvalues -- 5.82210 5.83801 5.84374 5.88333 5.90197 Beta virt. eigenvalues -- 5.93306 5.95843 5.96775 5.99805 6.04196 Beta virt. eigenvalues -- 6.07442 6.09879 6.13879 6.14467 6.30783 Beta virt. eigenvalues -- 6.37143 6.47088 6.50531 6.57722 6.60202 Beta virt. eigenvalues -- 6.63283 6.65900 6.69351 6.71283 6.76253 Beta virt. eigenvalues -- 6.77322 6.84052 7.06210 7.09132 7.21352 Beta virt. eigenvalues -- 7.26696 7.36960 7.54543 7.68518 7.97222 Beta virt. eigenvalues -- 8.29857 16.17843 16.47534 17.17151 17.42350 Beta virt. eigenvalues -- 17.88257 17.93762 19.13869 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.993422 0.443825 0.459261 0.450584 -0.641681 -0.016275 2 H 0.443825 0.342829 0.008596 0.006251 -0.069778 -0.007223 3 H 0.459261 0.008596 0.364966 0.002533 -0.021866 -0.023003 4 H 0.450584 0.006251 0.002533 0.373303 -0.085229 0.005999 5 C -0.641681 -0.069778 -0.021866 -0.085229 5.482412 0.004982 6 C -0.016275 -0.007223 -0.023003 0.005999 0.004982 5.991610 7 H -0.008797 -0.001571 -0.001570 0.004836 0.004121 0.305230 8 H -0.097375 -0.006028 -0.020920 -0.006975 -0.073406 0.428869 9 C 0.012412 0.004593 0.003302 -0.001496 0.074493 0.121291 10 H -0.001379 0.000312 -0.000379 -0.000140 -0.007832 -0.019521 11 H 0.003935 0.000342 0.000156 0.000262 0.000506 -0.021430 12 C 0.011479 0.000388 0.000481 0.001709 -0.059299 0.045903 13 H 0.003873 0.000168 -0.000157 0.000299 -0.005928 -0.000372 14 H 0.000755 -0.000016 0.000262 -0.000005 0.000828 0.007278 15 H -0.040207 -0.000461 -0.003556 -0.005626 0.051990 0.012572 16 C -0.115387 -0.011828 0.005382 -0.037418 -0.197889 -0.080431 17 H 0.027745 0.000804 0.002797 -0.001760 -0.072748 -0.047123 18 H -0.026109 -0.000737 -0.002697 -0.002027 0.015725 0.002585 19 H -0.048574 -0.003738 -0.001893 -0.012709 -0.061971 0.003958 20 O 0.025702 0.001524 -0.004693 0.034317 -0.595566 0.094445 7 8 9 10 11 12 1 C -0.008797 -0.097375 0.012412 -0.001379 0.003935 0.011479 2 H -0.001571 -0.006028 0.004593 0.000312 0.000342 0.000388 3 H -0.001570 -0.020920 0.003302 -0.000379 0.000156 0.000481 4 H 0.004836 -0.006975 -0.001496 -0.000140 0.000262 0.001709 5 C 0.004121 -0.073406 0.074493 -0.007832 0.000506 -0.059299 6 C 0.305230 0.428869 0.121291 -0.019521 -0.021430 0.045903 7 H 0.551127 -0.067794 -0.137285 0.008534 -0.021471 0.023661 8 H -0.067794 0.509695 -0.007455 0.001613 -0.007148 -0.029192 9 C -0.137285 -0.007455 5.522958 0.449528 0.439536 0.051001 10 H 0.008534 0.001613 0.449528 0.447857 -0.031165 0.007212 11 H -0.021471 -0.007148 0.439536 -0.031165 0.441567 -0.071338 12 C 0.023661 -0.029192 0.051001 0.007212 -0.071338 6.068043 13 H 0.000603 0.001952 -0.023017 0.006104 -0.007487 0.411561 14 H -0.000815 0.000046 -0.038488 -0.010473 0.005673 0.343456 15 H -0.002114 0.011874 0.013208 0.004324 -0.000753 -0.010891 16 C 0.013443 0.020721 -0.052320 0.016453 -0.004024 -0.008770 17 H 0.000423 -0.003253 -0.004804 -0.013634 0.000100 0.004999 18 H -0.001557 0.006448 -0.004130 -0.000127 -0.000634 0.001429 19 H -0.001272 0.004700 0.002156 0.002665 -0.000264 -0.002365 20 O 0.007887 -0.014681 -0.014136 0.001879 -0.001438 0.007730 13 14 15 16 17 18 1 C 0.003873 0.000755 -0.040207 -0.115387 0.027745 -0.026109 2 H 0.000168 -0.000016 -0.000461 -0.011828 0.000804 -0.000737 3 H -0.000157 0.000262 -0.003556 0.005382 0.002797 -0.002697 4 H 0.000299 -0.000005 -0.005626 -0.037418 -0.001760 -0.002027 5 C -0.005928 0.000828 0.051990 -0.197889 -0.072748 0.015725 6 C -0.000372 0.007278 0.012572 -0.080431 -0.047123 0.002585 7 H 0.000603 -0.000815 -0.002114 0.013443 0.000423 -0.001557 8 H 0.001952 0.000046 0.011874 0.020721 -0.003253 0.006448 9 C -0.023017 -0.038488 0.013208 -0.052320 -0.004804 -0.004130 10 H 0.006104 -0.010473 0.004324 0.016453 -0.013634 -0.000127 11 H -0.007487 0.005673 -0.000753 -0.004024 0.000100 -0.000634 12 C 0.411561 0.343456 -0.010891 -0.008770 0.004999 0.001429 13 H 0.342868 -0.005985 0.001474 -0.001357 -0.000551 -0.000036 14 H -0.005985 0.374504 -0.007165 0.001732 0.003309 0.000100 15 H 0.001474 -0.007165 0.672123 0.013370 -0.005344 -0.006494 16 C -0.001357 0.001732 0.013370 6.463317 0.391263 0.356564 17 H -0.000551 0.003309 -0.005344 0.391263 0.383579 -0.006112 18 H -0.000036 0.000100 -0.006494 0.356564 -0.006112 0.347766 19 H -0.000293 0.000104 0.014439 0.524390 -0.005361 -0.000098 20 O -0.002067 -0.003430 0.078994 0.109970 0.013068 0.000859 19 20 1 C -0.048574 0.025702 2 H -0.003738 0.001524 3 H -0.001893 -0.004693 4 H -0.012709 0.034317 5 C -0.061971 -0.595566 6 C 0.003958 0.094445 7 H -0.001272 0.007887 8 H 0.004700 -0.014681 9 C 0.002156 -0.014136 10 H 0.002665 0.001879 11 H -0.000264 -0.001438 12 C -0.002365 0.007730 13 H -0.000293 -0.002067 14 H 0.000104 -0.003430 15 H 0.014439 0.078994 16 C 0.524390 0.109970 17 H -0.005361 0.013068 18 H -0.000098 0.000859 19 H 0.410561 -0.007479 20 O -0.007479 9.196791 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.015825 -0.001544 -0.002208 0.005153 -0.027239 0.013493 2 H -0.001544 0.000620 0.000293 -0.001252 0.002961 -0.000810 3 H -0.002208 0.000293 0.000451 -0.001000 0.003986 -0.001423 4 H 0.005153 -0.001252 -0.001000 0.004111 -0.010538 0.003110 5 C -0.027239 0.002961 0.003986 -0.010538 0.050144 -0.029315 6 C 0.013493 -0.000810 -0.001423 0.003110 -0.029315 0.042090 7 H -0.002590 0.000246 0.000408 -0.000349 0.006898 -0.005757 8 H 0.006073 -0.000279 -0.000349 0.000548 -0.012336 0.003001 9 C -0.004634 0.000164 0.000335 -0.000635 -0.002099 0.020611 10 H -0.002525 0.000059 -0.000019 -0.000190 0.001976 0.005167 11 H 0.001229 0.000006 0.000010 0.000122 -0.002350 -0.003232 12 C 0.004962 -0.000125 -0.000038 0.000728 0.002969 0.002201 13 H 0.000442 -0.000025 -0.000026 0.000058 -0.002120 0.003575 14 H 0.000824 -0.000011 0.000078 0.000054 -0.000004 0.000674 15 H -0.005138 0.000204 0.000074 -0.001158 0.002392 -0.001516 16 C 0.001266 0.000019 -0.000142 -0.000415 0.007650 0.000480 17 H 0.004558 0.000054 0.000028 0.000502 -0.003905 0.001206 18 H 0.000346 -0.000501 -0.000051 0.000267 -0.003284 0.001374 19 H -0.000454 0.000255 -0.000044 -0.000330 0.002432 -0.000653 20 O 0.001785 -0.000699 0.000204 0.002272 -0.003445 -0.000392 7 8 9 10 11 12 1 C -0.002590 0.006073 -0.004634 -0.002525 0.001229 0.004962 2 H 0.000246 -0.000279 0.000164 0.000059 0.000006 -0.000125 3 H 0.000408 -0.000349 0.000335 -0.000019 0.000010 -0.000038 4 H -0.000349 0.000548 -0.000635 -0.000190 0.000122 0.000728 5 C 0.006898 -0.012336 -0.002099 0.001976 -0.002350 0.002969 6 C -0.005757 0.003001 0.020611 0.005167 -0.003232 0.002201 7 H 0.003190 -0.009465 0.002599 0.002822 -0.003367 0.002245 8 H -0.009465 0.016218 -0.000714 -0.003268 0.003816 -0.008516 9 C 0.002599 -0.000714 -0.036502 -0.007331 0.039921 -0.138663 10 H 0.002822 -0.003268 -0.007331 0.012062 -0.003468 -0.010659 11 H -0.003367 0.003816 0.039921 -0.003468 0.049041 -0.010364 12 C 0.002245 -0.008516 -0.138663 -0.010659 -0.010364 1.308681 13 H -0.000326 -0.000250 -0.002050 -0.000591 0.000246 0.014566 14 H -0.000593 0.001577 0.007360 -0.003718 0.002218 -0.017757 15 H 0.001684 -0.003319 -0.000990 0.000929 0.000060 -0.022653 16 C -0.000623 0.000247 0.000862 0.001089 0.000246 -0.004112 17 H -0.001610 0.001049 -0.000389 -0.002688 0.000290 0.008247 18 H -0.000422 0.000470 -0.001025 -0.000611 -0.000036 0.000568 19 H 0.000221 -0.000143 0.000549 0.000384 -0.000038 -0.000701 20 O 0.000326 -0.001225 0.003854 0.001902 -0.000502 -0.016280 13 14 15 16 17 18 1 C 0.000442 0.000824 -0.005138 0.001266 0.004558 0.000346 2 H -0.000025 -0.000011 0.000204 0.000019 0.000054 -0.000501 3 H -0.000026 0.000078 0.000074 -0.000142 0.000028 -0.000051 4 H 0.000058 0.000054 -0.001158 -0.000415 0.000502 0.000267 5 C -0.002120 -0.000004 0.002392 0.007650 -0.003905 -0.003284 6 C 0.003575 0.000674 -0.001516 0.000480 0.001206 0.001374 7 H -0.000326 -0.000593 0.001684 -0.000623 -0.001610 -0.000422 8 H -0.000250 0.001577 -0.003319 0.000247 0.001049 0.000470 9 C -0.002050 0.007360 -0.000990 0.000862 -0.000389 -0.001025 10 H -0.000591 -0.003718 0.000929 0.001089 -0.002688 -0.000611 11 H 0.000246 0.002218 0.000060 0.000246 0.000290 -0.000036 12 C 0.014566 -0.017757 -0.022653 -0.004112 0.008247 0.000568 13 H -0.042250 -0.002666 -0.002375 0.000045 0.000115 0.000095 14 H -0.002666 -0.049289 -0.002815 -0.000653 0.000983 -0.000057 15 H -0.002375 -0.002815 -0.022465 0.000577 -0.001118 -0.000071 16 C 0.000045 -0.000653 0.000577 0.001378 -0.003944 0.000563 17 H 0.000115 0.000983 -0.001118 -0.003944 0.004088 0.000197 18 H 0.000095 -0.000057 -0.000071 0.000563 0.000197 0.002909 19 H -0.000061 0.000021 0.000017 -0.000984 -0.000958 -0.000804 20 O 0.000882 -0.002491 0.016848 -0.002913 -0.002767 0.000053 19 20 1 C -0.000454 0.001785 2 H 0.000255 -0.000699 3 H -0.000044 0.000204 4 H -0.000330 0.002272 5 C 0.002432 -0.003445 6 C -0.000653 -0.000392 7 H 0.000221 0.000326 8 H -0.000143 -0.001225 9 C 0.000549 0.003854 10 H 0.000384 0.001902 11 H -0.000038 -0.000502 12 C -0.000701 -0.016280 13 H -0.000061 0.000882 14 H 0.000021 -0.002491 15 H 0.000017 0.016848 16 C -0.000984 -0.002913 17 H -0.000958 -0.002767 18 H -0.000804 0.000053 19 H 0.000670 0.000094 20 O 0.000094 0.038373 Mulliken charges and spin densities: 1 2 1 C -1.437207 0.009626 2 H 0.291750 -0.000366 3 H 0.232998 0.000567 4 H 0.273293 0.001056 5 C 2.258134 -0.015226 6 C -0.809344 0.053881 7 H 0.324380 -0.004462 8 H 0.348309 -0.006865 9 C -0.411346 -0.118778 10 H 0.138169 -0.008676 11 H 0.275073 0.073849 12 C -0.797196 1.115301 13 H 0.278347 -0.032716 14 H 0.328328 -0.066264 15 H 0.208245 -0.040832 16 C -1.407182 0.000635 17 H 0.332602 0.003939 18 H 0.319279 -0.000019 19 H 0.183044 -0.000527 20 O -0.929676 0.035877 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.639166 0.010883 5 C 2.258134 -0.015226 6 C -0.136655 0.042554 9 C 0.001897 -0.053605 12 C -0.190521 1.016321 16 C -0.572257 0.004028 20 O -0.721431 -0.004955 Electronic spatial extent (au): = 889.7170 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1637 Y= -1.6866 Z= 0.2936 Tot= 2.0700 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7867 YY= -48.3303 ZZ= -45.5415 XY= -2.3948 XZ= -0.2314 YZ= 0.6563 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4328 YY= -2.1108 ZZ= 0.6780 XY= -2.3948 XZ= -0.2314 YZ= 0.6563 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9195 YYY= -1.7746 ZZZ= -1.5404 XYY= -4.0505 XXY= 2.7927 XXZ= 2.1484 XZZ= -1.3161 YZZ= 2.5732 YYZ= 0.7673 XYZ= -0.1646 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -745.5561 YYYY= -245.9030 ZZZZ= -247.4538 XXXY= 4.4271 XXXZ= -3.6155 YYYX= -8.3344 YYYZ= 1.9868 ZZZX= -2.0677 ZZZY= -1.2035 XXYY= -160.0399 XXZZ= -159.4590 YYZZ= -82.9092 XXYZ= 2.6243 YYXZ= 1.5046 ZZXY= 1.2855 N-N= 3.308875728223D+02 E-N=-1.386268254048D+03 KE= 3.094478465221D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00454 5.10177 1.82044 1.70177 2 H(1) 0.00002 0.07276 0.02596 0.02427 3 H(1) -0.00002 -0.06824 -0.02435 -0.02276 4 H(1) -0.00001 -0.03047 -0.01087 -0.01016 5 C(13) -0.00162 -1.82281 -0.65042 -0.60802 6 C(13) 0.01755 19.73170 7.04076 6.58179 7 H(1) -0.00049 -2.18129 -0.77834 -0.72760 8 H(1) -0.00052 -2.33147 -0.83193 -0.77769 9 C(13) -0.02568 -28.87027 -10.30163 -9.63009 10 H(1) 0.00302 13.49639 4.81585 4.50191 11 H(1) 0.03094 138.29746 49.34797 46.13107 12 C(13) 0.03835 43.10834 15.38213 14.37939 13 H(1) -0.01227 -54.84991 -19.57181 -18.29596 14 H(1) -0.01252 -55.95251 -19.96524 -18.66375 15 H(1) -0.00308 -13.75849 -4.90937 -4.58934 16 C(13) -0.00010 -0.10787 -0.03849 -0.03598 17 H(1) 0.00010 0.45258 0.16149 0.15096 18 H(1) 0.00006 0.25973 0.09268 0.08664 19 H(1) -0.00002 -0.08018 -0.02861 -0.02675 20 O(17) 0.00168 -1.02101 -0.36432 -0.34057 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004915 -0.002921 -0.001994 2 Atom 0.001743 -0.000449 -0.001294 3 Atom 0.001753 -0.001529 -0.000224 4 Atom 0.002628 -0.001170 -0.001458 5 Atom 0.009566 -0.003652 -0.005914 6 Atom 0.033093 -0.017875 -0.015218 7 Atom 0.001635 0.002798 -0.004433 8 Atom 0.001088 -0.004239 0.003151 9 Atom 0.000952 0.011948 -0.012900 10 Atom -0.005296 0.010161 -0.004865 11 Atom -0.006594 0.013367 -0.006773 12 Atom 0.471000 -0.165203 -0.305797 13 Atom -0.026129 -0.006958 0.033087 14 Atom 0.021587 -0.046430 0.024843 15 Atom 0.041434 -0.018337 -0.023097 16 Atom 0.003244 -0.001845 -0.001399 17 Atom 0.001938 -0.002729 0.000792 18 Atom 0.001387 -0.000332 -0.001055 19 Atom 0.002087 -0.001496 -0.000592 20 Atom 0.159824 -0.079274 -0.080550 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001687 -0.003166 0.000726 2 Atom -0.001277 -0.000553 0.000298 3 Atom -0.000346 -0.001954 0.000256 4 Atom -0.000155 -0.000277 0.000120 5 Atom -0.002745 0.000069 0.000355 6 Atom -0.005710 -0.022904 0.003109 7 Atom -0.005015 -0.002078 0.002149 8 Atom -0.002741 -0.007353 0.002497 9 Atom 0.003134 0.007176 0.010618 10 Atom -0.005978 0.003765 -0.009577 11 Atom -0.001098 0.002582 0.007833 12 Atom 0.619970 0.486140 0.296610 13 Atom 0.026860 0.023330 -0.053995 14 Atom 0.008086 -0.041802 0.041557 15 Atom 0.015130 -0.007363 0.003182 16 Atom -0.002389 0.002407 -0.000866 17 Atom -0.002630 0.005320 -0.002409 18 Atom -0.001965 0.001530 -0.001006 19 Atom -0.000603 0.001926 -0.000404 20 Atom 0.029633 -0.028963 -0.005425 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0033 -0.446 -0.159 -0.149 -0.0534 0.8170 -0.5742 1 C(13) Bbb -0.0032 -0.427 -0.152 -0.142 0.4014 0.5441 0.7368 Bcc 0.0065 0.873 0.311 0.291 0.9143 -0.1912 -0.3570 Baa -0.0014 -0.749 -0.267 -0.250 0.1053 -0.1655 0.9806 2 H(1) Bbb -0.0010 -0.550 -0.196 -0.184 0.4329 0.8953 0.1046 Bcc 0.0024 1.299 0.464 0.433 0.8952 -0.4135 -0.1659 Baa -0.0016 -0.842 -0.300 -0.281 -0.0424 0.9688 -0.2441 3 H(1) Bbb -0.0014 -0.756 -0.270 -0.252 0.5288 0.2291 0.8172 Bcc 0.0030 1.598 0.570 0.533 0.8477 -0.0944 -0.5220 Baa -0.0015 -0.807 -0.288 -0.269 0.0519 -0.3110 0.9490 4 H(1) Bbb -0.0011 -0.609 -0.217 -0.203 0.0615 0.9495 0.3078 Bcc 0.0027 1.416 0.505 0.472 0.9968 -0.0424 -0.0684 Baa -0.0060 -0.803 -0.287 -0.268 -0.0387 -0.1944 0.9802 5 C(13) Bbb -0.0041 -0.554 -0.198 -0.185 0.1917 0.9612 0.1982 Bcc 0.0101 1.357 0.484 0.453 0.9807 -0.1956 -0.0001 Baa -0.0245 -3.281 -1.171 -1.094 0.3557 -0.1288 0.9257 6 C(13) Bbb -0.0185 -2.477 -0.884 -0.826 0.1454 0.9860 0.0814 Bcc 0.0429 5.758 2.055 1.921 0.9232 -0.1056 -0.3694 Baa -0.0052 -2.752 -0.982 -0.918 0.1935 -0.1403 0.9710 7 H(1) Bbb -0.0028 -1.508 -0.538 -0.503 0.7360 0.6751 -0.0492 Bcc 0.0080 4.260 1.520 1.421 -0.6487 0.7242 0.2339 Baa -0.0057 -3.018 -1.077 -1.007 0.6771 0.6253 0.3880 8 H(1) Bbb -0.0048 -2.567 -0.916 -0.856 -0.3607 0.7416 -0.5657 Bcc 0.0105 5.585 1.993 1.863 -0.6415 0.2431 0.7276 Baa -0.0185 -2.487 -0.887 -0.829 -0.2898 -0.2882 0.9127 9 C(13) Bbb 0.0008 0.108 0.039 0.036 0.9008 -0.4043 0.1584 Bcc 0.0177 2.378 0.849 0.793 0.3234 0.8680 0.3767 Baa -0.0098 -5.210 -1.859 -1.738 -0.2973 0.3397 0.8923 10 H(1) Bbb -0.0073 -3.877 -1.383 -1.293 0.9063 0.3944 0.1519 Bcc 0.0170 9.087 3.242 3.031 -0.3003 0.8539 -0.4251 Baa -0.0112 -5.961 -2.127 -1.988 -0.5217 -0.2805 0.8057 11 H(1) Bbb -0.0049 -2.606 -0.930 -0.869 0.8531 -0.1616 0.4961 Bcc 0.0161 8.567 3.057 2.858 -0.0090 0.9461 0.3236 Baa -0.5439 -72.991 -26.045 -24.347 -0.5396 0.8401 0.0553 12 C(13) Bbb -0.5393 -72.364 -25.821 -24.138 -0.2920 -0.2484 0.9236 Bcc 1.0832 145.355 51.866 48.485 0.7896 0.4823 0.3793 Baa -0.0719 -38.369 -13.691 -12.799 -0.6122 0.6396 0.4649 13 H(1) Bbb 0.0011 0.583 0.208 0.194 0.7895 0.5273 0.3141 Bcc 0.0708 37.787 13.483 12.604 0.0442 -0.5594 0.8277 Baa -0.0728 -38.869 -13.869 -12.965 -0.2817 0.8336 -0.4751 14 H(1) Bbb 0.0021 1.114 0.398 0.372 0.7417 0.5033 0.4433 Bcc 0.0708 37.754 13.472 12.594 -0.6087 0.2275 0.7601 Baa -0.0277 -14.772 -5.271 -4.927 0.2144 -0.6073 0.7650 15 H(1) Bbb -0.0180 -9.584 -3.420 -3.197 -0.1151 0.7620 0.6372 Bcc 0.0456 24.356 8.691 8.124 0.9699 0.2247 -0.0935 Baa -0.0028 -0.376 -0.134 -0.126 0.4193 0.8921 -0.1683 16 C(13) Bbb -0.0024 -0.319 -0.114 -0.106 -0.2658 0.2980 0.9168 Bcc 0.0052 0.696 0.248 0.232 0.8680 -0.3397 0.3621 Baa -0.0040 -2.135 -0.762 -0.712 -0.5155 0.3848 0.7657 17 H(1) Bbb -0.0039 -2.086 -0.744 -0.696 0.4874 0.8666 -0.1074 Bcc 0.0079 4.221 1.506 1.408 0.7048 -0.3178 0.6342 Baa -0.0018 -0.963 -0.343 -0.321 -0.3053 0.2246 0.9254 18 H(1) Bbb -0.0016 -0.863 -0.308 -0.288 0.5541 0.8322 -0.0192 Bcc 0.0034 1.825 0.651 0.609 0.7744 -0.5069 0.3786 Baa -0.0017 -0.896 -0.320 -0.299 -0.2225 0.7176 0.6599 19 H(1) Bbb -0.0015 -0.814 -0.290 -0.271 0.4303 0.6797 -0.5940 Bcc 0.0032 1.710 0.610 0.570 0.8748 -0.1518 0.4600 Baa -0.0854 6.181 2.205 2.062 0.0218 0.6005 0.7993 20 O(17) Bbb -0.0815 5.899 2.105 1.968 -0.1678 0.7904 -0.5892 Bcc 0.1669 -12.079 -4.310 -4.029 0.9856 0.1212 -0.1180 --------------------------------------------------------------------------------- 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 -0.000828615 -0.000238205 0.000501223 2 1 -0.001645967 0.003420220 0.000220509 3 1 -0.000143820 -0.001092912 0.003685443 4 1 -0.003029478 -0.002118723 -0.001104422 5 6 -0.001274626 0.004627756 -0.000243218 6 6 -0.000325722 0.000317008 0.000784980 7 1 -0.000821058 0.003849477 0.000681268 8 1 0.000416954 -0.000834619 0.003592181 9 6 0.000795033 0.000101078 -0.000243575 10 1 0.000325173 0.001792864 -0.003383975 11 1 0.002381039 0.003134352 0.002281486 12 6 0.000150516 -0.001733297 -0.000625033 13 1 0.001117588 -0.002260964 0.002780619 14 1 0.002723644 -0.001291292 -0.002569260 15 1 0.010619789 -0.002402964 -0.004188290 16 6 -0.000225313 -0.000110413 -0.000924258 17 1 0.002463438 -0.000248964 -0.002623810 18 1 -0.000882145 0.003779726 -0.000996099 19 1 -0.002815589 -0.001705218 -0.002037766 20 8 -0.009000841 -0.006984910 0.004411995 ------------------------------------------------------------------- Cartesian Forces: Max 0.010619789 RMS 0.002882416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011636030 RMS 0.002677886 Search for a local minimum. Step number 1 out of a maximum of 108 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 0.00230 0.00263 0.00338 0.00836 Eigenvalues --- 0.01025 0.01152 0.03085 0.03737 0.04291 Eigenvalues --- 0.04668 0.05376 0.05384 0.05536 0.05574 Eigenvalues --- 0.05657 0.05673 0.06779 0.08917 0.09849 Eigenvalues --- 0.12629 0.13187 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16118 0.16352 0.21946 0.22006 Eigenvalues --- 0.27802 0.27960 0.28692 0.29206 0.32922 Eigenvalues --- 0.32939 0.33832 0.33855 0.33952 0.34004 Eigenvalues --- 0.34108 0.34113 0.34172 0.34196 0.34215 Eigenvalues --- 0.35036 0.35191 0.39477 0.52289 RFO step: Lambda=-2.27984266D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05210956 RMS(Int)= 0.00052993 Iteration 2 RMS(Cart)= 0.00082817 RMS(Int)= 0.00003761 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07139 -0.00376 0.00000 -0.01096 -0.01096 2.06043 R2 2.07041 -0.00380 0.00000 -0.01105 -0.01105 2.05936 R3 2.07001 -0.00381 0.00000 -0.01108 -0.01108 2.05893 R4 2.89576 -0.00651 0.00000 -0.02211 -0.02211 2.87364 R5 2.92573 -0.00798 0.00000 -0.02848 -0.02848 2.89725 R6 2.90650 -0.00692 0.00000 -0.02395 -0.02395 2.88256 R7 2.72270 -0.00952 0.00000 -0.02399 -0.02399 2.69872 R8 2.07615 -0.00396 0.00000 -0.01163 -0.01163 2.06452 R9 2.07575 -0.00367 0.00000 -0.01078 -0.01078 2.06497 R10 2.92225 -0.00753 0.00000 -0.02670 -0.02670 2.89555 R11 2.07323 -0.00380 0.00000 -0.01110 -0.01110 2.06212 R12 2.09189 -0.00453 0.00000 -0.01368 -0.01368 2.07822 R13 2.82459 -0.00653 0.00000 -0.01969 -0.01969 2.80490 R14 2.05616 -0.00363 0.00000 -0.01028 -0.01028 2.04588 R15 2.05366 -0.00391 0.00000 -0.01104 -0.01104 2.04262 R16 1.84324 -0.01164 0.00000 -0.02216 -0.02216 1.82108 R17 2.07149 -0.00349 0.00000 -0.01018 -0.01018 2.06131 R18 2.07411 -0.00393 0.00000 -0.01151 -0.01151 2.06260 R19 2.06968 -0.00384 0.00000 -0.01113 -0.01113 2.05855 A1 1.89668 0.00054 0.00000 0.00283 0.00282 1.89950 A2 1.89402 0.00055 0.00000 0.00318 0.00317 1.89719 A3 1.93696 -0.00056 0.00000 -0.00381 -0.00382 1.93313 A4 1.88641 0.00066 0.00000 0.00482 0.00481 1.89122 A5 1.92870 -0.00058 0.00000 -0.00349 -0.00349 1.92521 A6 1.91992 -0.00055 0.00000 -0.00311 -0.00311 1.91681 A7 1.91027 0.00012 0.00000 0.00071 0.00072 1.91099 A8 1.92372 0.00027 0.00000 0.00264 0.00263 1.92635 A9 1.82907 0.00034 0.00000 0.00780 0.00780 1.83687 A10 1.95957 -0.00063 0.00000 -0.00801 -0.00802 1.95156 A11 1.92704 -0.00009 0.00000 -0.00222 -0.00224 1.92480 A12 1.90978 0.00007 0.00000 0.00018 0.00014 1.90992 A13 1.89203 0.00109 0.00000 0.00390 0.00392 1.89594 A14 1.87748 0.00074 0.00000 -0.00112 -0.00115 1.87633 A15 2.03606 -0.00388 0.00000 -0.01993 -0.01995 2.01611 A16 1.86307 -0.00034 0.00000 0.00741 0.00737 1.87044 A17 1.88648 0.00123 0.00000 0.00647 0.00645 1.89293 A18 1.90163 0.00138 0.00000 0.00546 0.00536 1.90699 A19 1.92693 0.00053 0.00000 -0.00116 -0.00122 1.92571 A20 1.85904 0.00092 0.00000 0.00650 0.00652 1.86555 A21 2.01374 -0.00265 0.00000 -0.01385 -0.01388 1.99986 A22 1.83492 -0.00010 0.00000 0.00627 0.00625 1.84117 A23 1.92120 0.00081 0.00000 -0.00021 -0.00028 1.92092 A24 1.89818 0.00073 0.00000 0.00471 0.00474 1.90292 A25 2.09424 -0.00057 0.00000 -0.00083 -0.00101 2.09323 A26 2.11108 -0.00025 0.00000 0.00117 0.00099 2.11207 A27 2.04460 0.00090 0.00000 0.00834 0.00815 2.05275 A28 1.94620 -0.00102 0.00000 -0.00661 -0.00663 1.93958 A29 1.94443 -0.00077 0.00000 -0.00483 -0.00484 1.93958 A30 1.91493 -0.00036 0.00000 -0.00182 -0.00182 1.91311 A31 1.88477 0.00089 0.00000 0.00476 0.00474 1.88951 A32 1.87866 0.00072 0.00000 0.00453 0.00452 1.88319 A33 1.89281 0.00066 0.00000 0.00467 0.00466 1.89747 A34 1.88720 -0.00149 0.00000 -0.00921 -0.00921 1.87800 D1 -1.12830 0.00025 0.00000 0.00547 0.00547 -1.12283 D2 1.03505 -0.00029 0.00000 -0.00237 -0.00238 1.03267 D3 3.08816 0.00011 0.00000 0.00346 0.00346 3.09162 D4 0.97709 0.00018 0.00000 0.00418 0.00418 0.98127 D5 3.14044 -0.00036 0.00000 -0.00366 -0.00367 3.13677 D6 -1.08964 0.00004 0.00000 0.00217 0.00218 -1.08746 D7 3.05863 0.00028 0.00000 0.00599 0.00599 3.06462 D8 -1.06121 -0.00026 0.00000 -0.00185 -0.00186 -1.06307 D9 0.99190 0.00014 0.00000 0.00398 0.00398 0.99589 D10 0.98518 0.00000 0.00000 -0.02575 -0.02575 0.95943 D11 -1.02336 -0.00054 0.00000 -0.03580 -0.03577 -1.05914 D12 3.11832 -0.00025 0.00000 -0.02818 -0.02820 3.09012 D13 -1.15698 0.00000 0.00000 -0.02415 -0.02416 -1.18114 D14 3.11766 -0.00053 0.00000 -0.03421 -0.03418 3.08348 D15 0.97615 -0.00024 0.00000 -0.02659 -0.02660 0.94955 D16 2.98990 0.00042 0.00000 -0.01718 -0.01719 2.97271 D17 0.98135 -0.00012 0.00000 -0.02723 -0.02721 0.95414 D18 -1.16015 0.00017 0.00000 -0.01961 -0.01964 -1.17979 D19 3.03300 0.00024 0.00000 -0.00072 -0.00073 3.03227 D20 -1.14297 0.00014 0.00000 -0.00255 -0.00255 -1.14552 D21 0.95328 0.00023 0.00000 -0.00101 -0.00102 0.95226 D22 -1.11563 0.00014 0.00000 -0.00348 -0.00349 -1.11912 D23 0.99158 0.00004 0.00000 -0.00531 -0.00531 0.98628 D24 3.08783 0.00013 0.00000 -0.00377 -0.00378 3.08406 D25 1.03042 -0.00035 0.00000 -0.01168 -0.01168 1.01874 D26 3.13764 -0.00046 0.00000 -0.01351 -0.01350 3.12414 D27 -1.04929 -0.00037 0.00000 -0.01197 -0.01197 -1.06127 D28 2.97818 -0.00018 0.00000 -0.00842 -0.00843 2.96975 D29 0.92285 -0.00047 0.00000 -0.01253 -0.01253 0.91031 D30 -1.24241 0.00035 0.00000 -0.00103 -0.00103 -1.24343 D31 -1.06446 0.00010 0.00000 -0.03139 -0.03140 -1.09586 D32 -3.04767 -0.00053 0.00000 -0.04165 -0.04166 -3.08933 D33 1.12734 -0.00045 0.00000 -0.04369 -0.04367 1.08367 D34 1.07157 -0.00020 0.00000 -0.03510 -0.03513 1.03644 D35 -0.91164 -0.00083 0.00000 -0.04536 -0.04539 -0.95704 D36 -3.01981 -0.00076 0.00000 -0.04740 -0.04740 -3.06721 D37 3.08981 0.00079 0.00000 -0.01998 -0.01997 3.06983 D38 1.10659 0.00016 0.00000 -0.03025 -0.03024 1.07636 D39 -1.00157 0.00023 0.00000 -0.03229 -0.03225 -1.03382 D40 0.84968 -0.00012 0.00000 -0.02316 -0.02319 0.82649 D41 -2.57393 0.00035 0.00000 0.01415 0.01415 -2.55978 D42 3.04443 -0.00081 0.00000 -0.03588 -0.03588 3.00855 D43 -0.37918 -0.00034 0.00000 0.00143 0.00145 -0.37773 D44 -1.23709 -0.00008 0.00000 -0.02588 -0.02588 -1.26297 D45 1.62249 0.00038 0.00000 0.01143 0.01145 1.63394 Item Value Threshold Converged? Maximum Force 0.011636 0.000450 NO RMS Force 0.002678 0.000300 NO Maximum Displacement 0.186299 0.001800 NO RMS Displacement 0.052148 0.001200 NO Predicted change in Energy=-1.173932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.078338 -0.113035 -0.754968 2 1 0 2.420976 -1.147658 -0.723653 3 1 0 1.963509 0.188171 -1.795969 4 1 0 2.836992 0.520247 -0.296172 5 6 0 0.760175 0.040937 -0.012564 6 6 0 -0.328036 -0.766920 -0.729321 7 1 0 0.010137 -1.801512 -0.823174 8 1 0 -0.422680 -0.365453 -1.741220 9 6 0 -1.703570 -0.765531 -0.054249 10 1 0 -1.642832 -1.230276 0.931198 11 1 0 -2.352498 -1.423874 -0.649999 12 6 0 -2.337965 0.572145 0.051922 13 1 0 -2.366952 1.226263 -0.810275 14 1 0 -2.966474 0.825182 0.894129 15 1 0 -0.442145 1.552191 0.253891 16 6 0 0.917524 -0.386762 1.443153 17 1 0 0.011800 -0.178551 2.014255 18 1 0 1.131582 -1.454381 1.518634 19 1 0 1.736455 0.167148 1.900527 20 8 0 0.458693 1.435752 -0.067980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090333 0.000000 3 H 1.089768 1.773013 0.000000 4 H 1.089539 1.771360 1.767098 0.000000 5 C 1.520667 2.162561 2.156438 2.150196 0.000000 6 C 2.493765 2.775259 2.702058 3.444099 1.533159 7 H 2.670780 2.499915 2.953105 3.695863 2.148084 8 H 2.700278 3.119883 2.450183 3.673974 2.133671 9 C 3.901229 4.195951 4.170204 4.725299 2.592714 10 H 4.235386 4.388610 4.738684 4.963828 2.877692 11 H 4.621864 4.782026 4.747615 5.552981 3.498675 12 C 4.541396 5.119254 4.697321 5.186911 3.144012 13 H 4.642993 5.344835 4.560935 5.276722 3.438061 14 H 5.389796 5.961035 5.652180 5.932117 3.914721 15 H 3.184903 4.054903 3.442332 3.481410 1.949477 16 C 2.500830 2.744883 3.452035 2.744499 1.525384 17 H 3.455932 3.773518 4.296680 3.715925 2.171689 18 H 2.804429 2.604702 3.791658 3.178223 2.172208 19 H 2.692032 3.013902 3.703522 2.482206 2.151504 20 O 2.343916 3.309754 2.608999 2.558618 1.428101 6 7 8 9 10 6 C 0.000000 7 H 1.092497 0.000000 8 H 1.092737 1.758523 0.000000 9 C 1.532258 2.145062 2.155601 0.000000 10 H 2.168112 2.477184 3.062436 1.091230 0.000000 11 H 2.129865 2.398884 2.456668 1.099746 1.743929 12 C 2.538355 3.451612 2.786174 1.484287 2.122512 13 H 2.852457 3.849434 2.679630 2.231344 3.097040 14 H 3.483063 4.325374 3.851436 2.241587 2.445057 15 H 2.521507 3.551331 2.767346 2.656686 3.105240 16 C 2.532900 2.821543 3.454972 3.042336 2.743909 17 H 2.826459 3.268793 3.785142 2.750590 2.239854 18 H 2.767019 2.619581 3.772022 3.314598 2.844764 19 H 3.471413 3.778140 4.267066 4.065072 3.783117 20 O 2.430653 3.354310 2.611683 3.085647 3.538710 11 12 13 14 15 11 H 0.000000 12 C 2.115891 0.000000 13 H 2.655018 1.082633 0.000000 14 H 2.796345 1.080908 1.850752 0.000000 15 H 3.650127 2.143692 2.223412 2.703828 0.000000 16 C 4.018697 3.667865 4.297391 4.105566 2.650015 17 H 3.773457 3.152093 3.950941 3.336507 2.510063 18 H 4.103987 4.277360 4.984919 4.730801 3.621556 19 H 5.075043 4.492467 5.030718 4.854214 3.062034 20 O 4.052036 2.929418 2.929020 3.609739 0.963674 16 17 18 19 20 16 C 0.000000 17 H 1.090800 0.000000 18 H 1.091480 1.768416 0.000000 19 H 1.089337 1.762633 1.772306 0.000000 20 O 2.411557 2.672338 3.364966 2.667781 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 2.092997 -0.207298 -0.692380 2 1 0 2.430423 -1.230708 -0.526243 3 1 0 1.998746 -0.037652 -1.764728 4 1 0 2.845839 0.476538 -0.301622 5 6 0 0.762040 0.040556 0.000114 6 6 0 -0.316307 -0.847892 -0.631080 7 1 0 0.018968 -1.886828 -0.589206 8 1 0 -0.390470 -0.575185 -1.686639 9 6 0 -1.704054 -0.759689 0.012500 10 1 0 -1.663581 -1.098401 1.049041 11 1 0 -2.344771 -1.485653 -0.508940 12 6 0 -2.334385 0.582128 -0.060419 13 1 0 -2.344552 1.124003 -0.997629 14 1 0 -2.977217 0.939250 0.731789 15 1 0 -0.438306 1.575722 0.053911 16 6 0 0.890585 -0.203116 1.500413 17 1 0 -0.024603 0.076393 2.024006 18 1 0 1.098493 -1.253505 1.712041 19 1 0 1.703369 0.401662 1.900764 20 8 0 0.467800 1.418278 -0.233929 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9782715 1.8161933 1.7563490 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 334.8019113072 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 = 334.7886048896 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.98D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-15-b04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997897 0.064313 0.008119 0.000525 Ang= 7.43 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -311.655555963 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0062 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 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 0.000579357 -0.000237986 0.000043872 2 1 0.000113032 0.000075416 -0.000069980 3 1 0.000093645 -0.000030408 -0.000068454 4 1 0.000192808 -0.000029693 -0.000155132 5 6 0.000449043 0.002709775 -0.000319384 6 6 -0.000626319 -0.000988869 -0.000525311 7 1 0.000050571 0.000143740 -0.000274795 8 1 0.000001703 -0.000233167 -0.000163219 9 6 -0.000474037 -0.000549410 -0.000356931 10 1 -0.000179417 -0.000231402 -0.000323429 11 1 -0.000353181 0.000135824 0.000344410 12 6 -0.001523654 0.000105376 0.000239064 13 1 -0.000449673 -0.000230074 -0.000339366 14 1 -0.000011350 0.000061169 -0.000102420 15 1 0.000427130 0.000882989 0.000491773 16 6 0.000492358 -0.000358906 0.001031490 17 1 0.000396906 0.000149574 0.000106028 18 1 0.000005556 -0.000015832 0.000186211 19 1 -0.000025859 -0.000132781 0.000195685 20 8 0.000841381 -0.001225336 0.000059887 ------------------------------------------------------------------- Cartesian Forces: Max 0.002709775 RMS 0.000562462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005036295 RMS 0.000970443 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.44D-04 DEPred=-1.17D-03 R= 7.19D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 5.0454D-01 5.1752D-01 Trust test= 7.19D-01 RLast= 1.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00253 0.00262 0.00338 0.00841 Eigenvalues --- 0.00994 0.01161 0.03209 0.03865 0.04309 Eigenvalues --- 0.04777 0.05421 0.05438 0.05577 0.05609 Eigenvalues --- 0.05688 0.05857 0.06702 0.08709 0.09722 Eigenvalues --- 0.12495 0.13051 0.15855 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16047 0.16185 0.16380 0.21935 0.22420 Eigenvalues --- 0.27709 0.28288 0.28971 0.31101 0.32857 Eigenvalues --- 0.33294 0.33838 0.33894 0.33966 0.34046 Eigenvalues --- 0.34097 0.34137 0.34184 0.34208 0.34906 Eigenvalues --- 0.35140 0.36188 0.38619 0.51223 RFO step: Lambda=-4.66353358D-04 EMin= 2.26829242D-03 Quartic linear search produced a step of -0.21238. Iteration 1 RMS(Cart)= 0.05304011 RMS(Int)= 0.00093044 Iteration 2 RMS(Cart)= 0.00144590 RMS(Int)= 0.00001947 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00001945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06043 -0.00004 0.00233 -0.00491 -0.00258 2.05785 R2 2.05936 0.00005 0.00235 -0.00475 -0.00241 2.05695 R3 2.05893 0.00005 0.00235 -0.00476 -0.00240 2.05653 R4 2.87364 0.00099 0.00470 -0.00707 -0.00237 2.87127 R5 2.89725 0.00417 0.00605 -0.00074 0.00531 2.90256 R6 2.88256 0.00164 0.00509 -0.00605 -0.00096 2.88159 R7 2.69872 -0.00062 0.00509 -0.01179 -0.00669 2.69202 R8 2.06452 -0.00010 0.00247 -0.00535 -0.00288 2.06165 R9 2.06497 0.00007 0.00229 -0.00459 -0.00230 2.06267 R10 2.89555 0.00245 0.00567 -0.00488 0.00079 2.89634 R11 2.06212 -0.00020 0.00236 -0.00536 -0.00300 2.05912 R12 2.07822 -0.00006 0.00290 -0.00616 -0.00326 2.07496 R13 2.80490 0.00078 0.00418 -0.00681 -0.00262 2.80227 R14 2.04588 0.00014 0.00218 -0.00420 -0.00202 2.04386 R15 2.04262 -0.00006 0.00234 -0.00499 -0.00264 2.03998 R16 1.82108 -0.00013 0.00471 -0.00991 -0.00521 1.81587 R17 2.06131 -0.00025 0.00216 -0.00504 -0.00288 2.05843 R18 2.06260 0.00003 0.00244 -0.00499 -0.00255 2.06005 R19 2.05855 -0.00001 0.00236 -0.00491 -0.00255 2.05600 A1 1.89950 -0.00013 -0.00060 0.00037 -0.00023 1.89927 A2 1.89719 -0.00020 -0.00067 0.00059 -0.00008 1.89711 A3 1.93313 0.00013 0.00081 -0.00109 -0.00028 1.93286 A4 1.89122 -0.00018 -0.00102 0.00132 0.00030 1.89151 A5 1.92521 0.00006 0.00074 -0.00133 -0.00059 1.92462 A6 1.91681 0.00030 0.00066 0.00023 0.00089 1.91770 A7 1.91099 -0.00085 -0.00015 -0.00613 -0.00628 1.90471 A8 1.92635 0.00002 -0.00056 -0.00431 -0.00488 1.92147 A9 1.83687 -0.00028 -0.00166 -0.00055 -0.00218 1.83468 A10 1.95156 0.00038 0.00170 -0.00043 0.00123 1.95278 A11 1.92480 0.00118 0.00048 0.01160 0.01207 1.93688 A12 1.90992 -0.00048 -0.00003 -0.00013 -0.00019 1.90973 A13 1.89594 -0.00196 -0.00083 -0.00955 -0.01035 1.88560 A14 1.87633 -0.00103 0.00024 0.00256 0.00270 1.87904 A15 2.01611 0.00504 0.00424 0.01136 0.01556 2.03167 A16 1.87044 0.00058 -0.00157 -0.00241 -0.00397 1.86647 A17 1.89293 -0.00146 -0.00137 -0.00546 -0.00677 1.88615 A18 1.90699 -0.00142 -0.00114 0.00262 0.00139 1.90838 A19 1.92571 -0.00101 0.00026 -0.00123 -0.00100 1.92472 A20 1.86555 -0.00024 -0.00138 0.00131 -0.00005 1.86550 A21 1.99986 0.00281 0.00295 0.00537 0.00831 2.00818 A22 1.84117 0.00015 -0.00133 -0.00166 -0.00298 1.83819 A23 1.92092 -0.00034 0.00006 0.00358 0.00363 1.92455 A24 1.90292 -0.00158 -0.00101 -0.00822 -0.00922 1.89370 A25 2.09323 -0.00027 0.00021 -0.00328 -0.00305 2.09018 A26 2.11207 0.00019 -0.00021 -0.00012 -0.00032 2.11175 A27 2.05275 0.00000 -0.00173 0.00203 0.00031 2.05306 A28 1.93958 0.00020 0.00141 -0.00194 -0.00053 1.93904 A29 1.93958 0.00020 0.00103 -0.00085 0.00018 1.93976 A30 1.91311 0.00022 0.00039 -0.00008 0.00031 1.91341 A31 1.88951 -0.00012 -0.00101 0.00212 0.00112 1.89063 A32 1.88319 -0.00030 -0.00096 -0.00009 -0.00105 1.88213 A33 1.89747 -0.00022 -0.00099 0.00095 -0.00004 1.89743 A34 1.87800 0.00151 0.00195 0.00335 0.00530 1.88330 D1 -1.12283 0.00031 -0.00116 0.00547 0.00430 -1.11853 D2 1.03267 0.00022 0.00051 -0.00212 -0.00161 1.03106 D3 3.09162 -0.00049 -0.00074 -0.00476 -0.00550 3.08612 D4 0.98127 0.00027 -0.00089 0.00434 0.00344 0.98471 D5 3.13677 0.00018 0.00078 -0.00325 -0.00246 3.13431 D6 -1.08746 -0.00053 -0.00046 -0.00589 -0.00636 -1.09382 D7 3.06462 0.00028 -0.00127 0.00528 0.00400 3.06862 D8 -1.06307 0.00019 0.00040 -0.00231 -0.00191 -1.06497 D9 0.99589 -0.00052 -0.00085 -0.00495 -0.00580 0.99009 D10 0.95943 -0.00044 0.00547 -0.05020 -0.04471 0.91472 D11 -1.05914 0.00042 0.00760 -0.04383 -0.03621 -1.09535 D12 3.09012 -0.00036 0.00599 -0.05684 -0.05087 3.03925 D13 -1.18114 -0.00013 0.00513 -0.04013 -0.03497 -1.21611 D14 3.08348 0.00073 0.00726 -0.03375 -0.02647 3.05701 D15 0.94955 -0.00004 0.00565 -0.04676 -0.04113 0.90842 D16 2.97271 -0.00060 0.00365 -0.04783 -0.04418 2.92853 D17 0.95414 0.00026 0.00578 -0.04145 -0.03568 0.91846 D18 -1.17979 -0.00052 0.00417 -0.05446 -0.05033 -1.23012 D19 3.03227 -0.00007 0.00015 -0.02136 -0.02120 3.01107 D20 -1.14552 0.00004 0.00054 -0.02056 -0.02002 -1.16554 D21 0.95226 0.00003 0.00022 -0.01998 -0.01976 0.93250 D22 -1.11912 -0.00088 0.00074 -0.03254 -0.03179 -1.15091 D23 0.98628 -0.00077 0.00113 -0.03174 -0.03061 0.95566 D24 3.08406 -0.00078 0.00080 -0.03116 -0.03035 3.05371 D25 1.01874 0.00053 0.00248 -0.01819 -0.01571 1.00303 D26 3.12414 0.00064 0.00287 -0.01739 -0.01453 3.10961 D27 -1.06127 0.00063 0.00254 -0.01680 -0.01427 -1.07554 D28 2.96975 0.00034 0.00179 0.02411 0.02590 2.99566 D29 0.91031 0.00091 0.00266 0.02579 0.02846 0.93877 D30 -1.24343 -0.00003 0.00022 0.01869 0.01890 -1.22454 D31 -1.09586 0.00031 0.00667 0.06603 0.07272 -1.02314 D32 -3.08933 0.00077 0.00885 0.06789 0.07675 -3.01258 D33 1.08367 0.00119 0.00928 0.07398 0.08327 1.16694 D34 1.03644 0.00012 0.00746 0.05720 0.06466 1.10110 D35 -0.95704 0.00058 0.00964 0.05905 0.06870 -0.88834 D36 -3.06721 0.00100 0.01007 0.06514 0.07521 -2.99201 D37 3.06983 -0.00077 0.00424 0.05272 0.05694 3.12677 D38 1.07636 -0.00031 0.00642 0.05457 0.06098 1.13734 D39 -1.03382 0.00011 0.00685 0.06066 0.06749 -0.96633 D40 0.82649 0.00030 0.00492 0.00964 0.01455 0.84104 D41 -2.55978 -0.00006 -0.00300 0.00337 0.00034 -2.55944 D42 3.00855 0.00081 0.00762 0.01503 0.02266 3.03121 D43 -0.37773 0.00045 -0.00031 0.00875 0.00845 -0.36927 D44 -1.26297 -0.00009 0.00550 0.01037 0.01587 -1.24710 D45 1.63394 -0.00045 -0.00243 0.00409 0.00166 1.63561 Item Value Threshold Converged? Maximum Force 0.005036 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.220578 0.001800 NO RMS Displacement 0.053233 0.001200 NO Predicted change in Energy=-3.304161D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.086447 -0.133121 -0.750805 2 1 0 2.397771 -1.176266 -0.722989 3 1 0 1.979842 0.173937 -1.789635 4 1 0 2.863112 0.475097 -0.291254 5 6 0 0.774472 0.056942 -0.008370 6 6 0 -0.331501 -0.725378 -0.732251 7 1 0 0.010803 -1.753207 -0.861184 8 1 0 -0.439639 -0.298513 -1.731003 9 6 0 -1.701086 -0.763099 -0.045295 10 1 0 -1.613122 -1.200985 0.948605 11 1 0 -2.325210 -1.463003 -0.616482 12 6 0 -2.403035 0.541068 0.028219 13 1 0 -2.483677 1.157933 -0.856518 14 1 0 -3.035482 0.785390 0.868253 15 1 0 -0.363612 1.609718 0.288432 16 6 0 0.925535 -0.384036 1.443512 17 1 0 0.038122 -0.134029 2.023609 18 1 0 1.088479 -1.459692 1.512775 19 1 0 1.773454 0.127233 1.894464 20 8 0 0.521356 1.458093 -0.053917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088967 0.000000 3 H 1.088493 1.770720 0.000000 4 H 1.088267 1.769164 1.765223 0.000000 5 C 1.519412 2.160227 2.153952 2.148789 0.000000 6 C 2.489495 2.766280 2.696133 3.441100 1.535970 7 H 2.635367 2.459587 2.907407 3.664126 2.141757 8 H 2.714637 3.136469 2.465874 3.685039 2.137261 9 C 3.903847 4.174997 4.179711 4.735560 2.608107 10 H 4.208935 4.345353 4.722050 4.937932 2.863352 11 H 4.609702 4.732876 4.752824 5.548035 3.505434 12 C 4.606176 5.153764 4.759095 5.276241 3.214385 13 H 4.750161 5.412472 4.664971 5.419773 3.542185 14 H 5.449694 5.991693 5.708916 6.019481 3.976790 15 H 3.181240 4.050915 3.445520 3.469171 1.947932 16 C 2.495136 2.736573 3.446177 2.738929 1.524874 17 H 3.448624 3.768023 4.290216 3.702728 2.169705 18 H 2.807050 2.606380 3.790671 3.185476 2.170867 19 H 2.676415 2.989973 3.690172 2.466927 2.150275 20 O 2.338188 3.302792 2.605562 2.550770 1.424558 6 7 8 9 10 6 C 0.000000 7 H 1.090976 0.000000 8 H 1.091519 1.753744 0.000000 9 C 1.532676 2.139288 2.156085 0.000000 10 H 2.166571 2.493475 3.061342 1.089641 0.000000 11 H 2.128937 2.366656 2.480640 1.098022 1.739316 12 C 2.544298 3.446934 2.766710 1.482899 2.122692 13 H 2.862545 3.833691 2.657828 2.227307 3.095292 14 H 3.486481 4.326116 3.830063 2.238973 2.444433 15 H 2.548626 3.573663 2.779432 2.744169 3.145974 16 C 2.535862 2.832488 3.456669 3.042921 2.712400 17 H 2.842723 3.308249 3.788459 2.775056 2.240677 18 H 2.756030 2.623590 3.769030 3.270245 2.771979 19 H 3.472378 3.773140 4.268847 4.077718 3.758684 20 O 2.440296 3.350342 2.611857 3.142136 3.554116 11 12 13 14 15 11 H 0.000000 12 C 2.106655 0.000000 13 H 2.636671 1.081566 0.000000 14 H 2.786430 1.079509 1.848814 0.000000 15 H 3.756108 2.317103 2.451468 2.855625 0.000000 16 C 3.996885 3.733397 4.392099 4.169908 2.640296 17 H 3.784387 3.224374 4.040269 3.409871 2.492565 18 H 4.023310 4.289245 5.022531 4.739500 3.609552 19 H 5.062879 4.593168 5.172370 4.961063 3.056821 20 O 4.117308 3.065901 3.124819 3.735509 0.960918 16 17 18 19 20 16 C 0.000000 17 H 1.089274 0.000000 18 H 1.090131 1.766800 0.000000 19 H 1.087989 1.759634 1.770086 0.000000 20 O 2.408131 2.661669 3.360004 2.671166 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 2.090369 -0.244240 -0.699598 2 1 0 2.389179 -1.279612 -0.542864 3 1 0 1.999424 -0.063053 -1.769046 4 1 0 2.868673 0.406823 -0.306298 5 6 0 0.772160 0.046912 -0.002342 6 6 0 -0.334364 -0.805370 -0.641424 7 1 0 -0.002578 -1.844671 -0.641730 8 1 0 -0.425913 -0.500422 -1.685473 9 6 0 -1.712185 -0.746418 0.027330 10 1 0 -1.640879 -1.062685 1.067622 11 1 0 -2.337739 -1.503452 -0.463825 12 6 0 -2.399705 0.564211 -0.065169 13 1 0 -2.462873 1.071184 -1.018465 14 1 0 -3.038981 0.914035 0.731254 15 1 0 -0.351136 1.635580 0.091363 16 6 0 0.901198 -0.218082 1.493776 17 1 0 0.010077 0.108770 2.028180 18 1 0 1.050789 -1.279244 1.693635 19 1 0 1.749717 0.334980 1.891088 20 8 0 0.535925 1.434961 -0.218859 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9922105 1.7756240 1.7209724 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 333.6516526053 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 = 333.6383861477 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.95D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-15-b04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.002999 -0.001964 0.004511 Ang= -0.66 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) = -311.655512468 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0062 = 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 0.000610695 -0.000205516 -0.000417828 2 1 0.000415340 -0.000694877 -0.000057435 3 1 0.000120537 0.000185441 -0.000976420 4 1 0.000720989 0.000511046 0.000173086 5 6 0.000387895 0.000353273 -0.000154356 6 6 -0.000511711 -0.000781073 0.000340753 7 1 0.000416215 -0.000885584 -0.000285824 8 1 0.000038983 0.000348426 -0.000799303 9 6 0.000096487 0.000436723 -0.000341168 10 1 -0.000146881 -0.000542852 0.000648515 11 1 -0.000581964 -0.000922102 -0.000620797 12 6 0.000653070 0.000589862 0.000350103 13 1 0.000407023 0.000731688 -0.000510480 14 1 -0.000479229 0.000433564 0.000722822 15 1 -0.001514186 0.000804359 0.000422725 16 6 0.000074966 -0.000256969 0.000545236 17 1 -0.000577661 0.000141561 0.000708529 18 1 0.000087200 -0.000838992 0.000330754 19 1 0.000683988 0.000324473 0.000512317 20 8 -0.000901756 0.000267549 -0.000591231 ------------------------------------------------------------------- Cartesian Forces: Max 0.001514186 RMS 0.000559912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002379756 RMS 0.000764374 Search for a local minimum. Step number 3 out of a maximum of 108 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 DE= 4.35D-05 DEPred=-3.30D-04 R=-1.32D-01 Trust test=-1.32D-01 RLast= 2.61D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00235 0.00254 0.00337 0.00420 0.00852 Eigenvalues --- 0.01019 0.01161 0.03375 0.03878 0.04542 Eigenvalues --- 0.04793 0.05411 0.05434 0.05579 0.05608 Eigenvalues --- 0.05685 0.05866 0.07078 0.08840 0.09805 Eigenvalues --- 0.12609 0.13170 0.15529 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16132 0.16259 0.16448 0.21596 0.25771 Eigenvalues --- 0.27337 0.28857 0.30051 0.31027 0.32854 Eigenvalues --- 0.33185 0.33837 0.33889 0.33955 0.34050 Eigenvalues --- 0.34093 0.34144 0.34186 0.34208 0.34884 Eigenvalues --- 0.35135 0.35640 0.38067 0.50432 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.25507270D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.50790 0.49210 Iteration 1 RMS(Cart)= 0.03225912 RMS(Int)= 0.00033955 Iteration 2 RMS(Cart)= 0.00061774 RMS(Int)= 0.00000927 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05785 0.00078 0.00127 0.00047 0.00174 2.05958 R2 2.05695 0.00097 0.00118 0.00077 0.00196 2.05891 R3 2.05653 0.00087 0.00118 0.00067 0.00185 2.05838 R4 2.87127 0.00226 0.00117 0.00364 0.00481 2.87608 R5 2.90256 0.00061 -0.00261 0.00619 0.00358 2.90614 R6 2.88159 0.00221 0.00047 0.00453 0.00500 2.88660 R7 2.69202 0.00149 0.00329 -0.00002 0.00328 2.69530 R8 2.06165 0.00100 0.00141 0.00062 0.00203 2.06368 R9 2.06267 0.00086 0.00113 0.00070 0.00183 2.06450 R10 2.89634 0.00014 -0.00039 0.00298 0.00259 2.89893 R11 2.05912 0.00080 0.00148 0.00027 0.00175 2.06087 R12 2.07496 0.00124 0.00160 0.00091 0.00251 2.07747 R13 2.80227 0.00130 0.00129 0.00184 0.00313 2.80540 R14 2.04386 0.00080 0.00099 0.00071 0.00170 2.04556 R15 2.03998 0.00094 0.00130 0.00058 0.00188 2.04186 R16 1.81587 0.00167 0.00256 0.00039 0.00295 1.81882 R17 2.05843 0.00088 0.00142 0.00034 0.00176 2.06019 R18 2.06005 0.00086 0.00126 0.00062 0.00188 2.06193 R19 2.05600 0.00090 0.00125 0.00062 0.00188 2.05788 A1 1.89927 -0.00023 0.00011 -0.00089 -0.00077 1.89850 A2 1.89711 -0.00018 0.00004 -0.00071 -0.00067 1.89644 A3 1.93286 0.00022 0.00014 0.00076 0.00090 1.93376 A4 1.89151 -0.00024 -0.00015 -0.00094 -0.00108 1.89043 A5 1.92462 0.00024 0.00029 0.00055 0.00084 1.92546 A6 1.91770 0.00017 -0.00044 0.00114 0.00070 1.91840 A7 1.90471 0.00026 0.00309 -0.00220 0.00089 1.90560 A8 1.92147 -0.00043 0.00240 -0.00160 0.00080 1.92227 A9 1.83468 0.00063 0.00108 -0.00010 0.00097 1.83565 A10 1.95278 0.00062 -0.00060 0.00288 0.00229 1.95508 A11 1.93688 -0.00134 -0.00594 0.00071 -0.00522 1.93165 A12 1.90973 0.00024 0.00009 0.00007 0.00019 1.90992 A13 1.88560 0.00107 0.00509 -0.00021 0.00486 1.89046 A14 1.87904 0.00009 -0.00133 -0.00273 -0.00402 1.87501 A15 2.03167 -0.00211 -0.00766 0.00620 -0.00146 2.03021 A16 1.86647 -0.00036 0.00195 -0.00262 -0.00065 1.86582 A17 1.88615 0.00099 0.00333 0.00145 0.00475 1.89090 A18 1.90838 0.00042 -0.00069 -0.00276 -0.00341 1.90497 A19 1.92472 0.00097 0.00049 0.00037 0.00088 1.92559 A20 1.86550 0.00040 0.00003 0.00066 0.00067 1.86617 A21 2.00818 -0.00238 -0.00409 0.00133 -0.00275 2.00542 A22 1.83819 -0.00041 0.00147 -0.00218 -0.00071 1.83748 A23 1.92455 0.00033 -0.00179 0.00075 -0.00102 1.92353 A24 1.89370 0.00127 0.00454 -0.00131 0.00322 1.89692 A25 2.09018 -0.00005 0.00150 -0.00070 0.00080 2.09097 A26 2.11175 0.00027 0.00016 0.00132 0.00148 2.11323 A27 2.05306 -0.00012 -0.00015 0.00013 -0.00002 2.05304 A28 1.93904 0.00030 0.00026 0.00103 0.00130 1.94034 A29 1.93976 0.00030 -0.00009 0.00128 0.00119 1.94096 A30 1.91341 0.00012 -0.00015 0.00055 0.00040 1.91381 A31 1.89063 -0.00029 -0.00055 -0.00042 -0.00097 1.88965 A32 1.88213 -0.00023 0.00052 -0.00161 -0.00109 1.88104 A33 1.89743 -0.00022 0.00002 -0.00097 -0.00095 1.89648 A34 1.88330 0.00102 -0.00261 0.00607 0.00346 1.88676 D1 -1.11853 -0.00062 -0.00212 -0.00608 -0.00819 -1.12672 D2 1.03106 0.00005 0.00079 -0.00499 -0.00420 1.02686 D3 3.08612 0.00047 0.00271 -0.00576 -0.00305 3.08307 D4 0.98471 -0.00061 -0.00169 -0.00633 -0.00802 0.97670 D5 3.13431 0.00006 0.00121 -0.00524 -0.00403 3.13028 D6 -1.09382 0.00048 0.00313 -0.00601 -0.00288 -1.09669 D7 3.06862 -0.00065 -0.00197 -0.00642 -0.00839 3.06023 D8 -1.06497 0.00003 0.00094 -0.00533 -0.00440 -1.06937 D9 0.99009 0.00044 0.00285 -0.00610 -0.00325 0.98684 D10 0.91472 0.00002 0.02200 0.01642 0.03841 0.95313 D11 -1.09535 -0.00015 0.01782 0.02097 0.03878 -1.05657 D12 3.03925 0.00071 0.02503 0.02243 0.04747 3.08672 D13 -1.21611 -0.00002 0.01721 0.01806 0.03526 -1.18086 D14 3.05701 -0.00019 0.01303 0.02261 0.03563 3.09263 D15 0.90842 0.00066 0.02024 0.02408 0.04432 0.95274 D16 2.92853 0.00018 0.02174 0.01541 0.03715 2.96568 D17 0.91846 0.00001 0.01756 0.01996 0.03752 0.95598 D18 -1.23012 0.00087 0.02477 0.02142 0.04622 -1.18391 D19 3.01107 0.00002 0.01043 -0.01684 -0.00642 3.00465 D20 -1.16554 0.00005 0.00985 -0.01581 -0.00596 -1.17150 D21 0.93250 0.00005 0.00972 -0.01584 -0.00612 0.92638 D22 -1.15091 0.00047 0.01564 -0.01881 -0.00317 -1.15408 D23 0.95566 0.00050 0.01506 -0.01777 -0.00271 0.95296 D24 3.05371 0.00050 0.01493 -0.01781 -0.00287 3.05084 D25 1.00303 -0.00064 0.00773 -0.01587 -0.00813 0.99489 D26 3.10961 -0.00060 0.00715 -0.01483 -0.00768 3.10193 D27 -1.07554 -0.00061 0.00702 -0.01486 -0.00784 -1.08338 D28 2.99566 -0.00004 -0.01275 0.01255 -0.00020 2.99546 D29 0.93877 -0.00004 -0.01401 0.01485 0.00084 0.93962 D30 -1.22454 -0.00009 -0.00930 0.01066 0.00136 -1.22318 D31 -1.02314 -0.00072 -0.03579 -0.01265 -0.04844 -1.07158 D32 -3.01258 -0.00093 -0.03777 -0.01062 -0.04840 -3.06098 D33 1.16694 -0.00134 -0.04097 -0.01027 -0.05125 1.11569 D34 1.10110 0.00001 -0.03182 -0.00750 -0.03931 1.06178 D35 -0.88834 -0.00021 -0.03381 -0.00548 -0.03928 -0.92762 D36 -2.99201 -0.00061 -0.03701 -0.00512 -0.04213 -3.03414 D37 3.12677 0.00035 -0.02802 -0.01129 -0.03931 3.08747 D38 1.13734 0.00014 -0.03001 -0.00927 -0.03927 1.09806 D39 -0.96633 -0.00026 -0.03321 -0.00891 -0.04212 -1.00845 D40 0.84104 -0.00028 -0.00716 -0.00045 -0.00760 0.83344 D41 -2.55944 0.00015 -0.00017 0.00295 0.00279 -2.55665 D42 3.03121 -0.00057 -0.01115 0.00173 -0.00942 3.02178 D43 -0.36927 -0.00014 -0.00416 0.00513 0.00097 -0.36831 D44 -1.24710 -0.00017 -0.00781 -0.00120 -0.00901 -1.25611 D45 1.63561 0.00026 -0.00082 0.00220 0.00138 1.63698 Item Value Threshold Converged? Maximum Force 0.002380 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 0.119653 0.001800 NO RMS Displacement 0.032197 0.001200 NO Predicted change in Energy=-1.999291D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.079413 -0.115864 -0.757477 2 1 0 2.415771 -1.152141 -0.728451 3 1 0 1.958383 0.184542 -1.797758 4 1 0 2.846749 0.512321 -0.306880 5 6 0 0.767181 0.047628 -0.004042 6 6 0 -0.331240 -0.753868 -0.722445 7 1 0 0.008536 -1.786709 -0.824265 8 1 0 -0.424046 -0.348925 -1.732858 9 6 0 -1.712671 -0.763690 -0.055471 10 1 0 -1.651838 -1.215450 0.935262 11 1 0 -2.347518 -1.441071 -0.644278 12 6 0 -2.377418 0.561280 0.024975 13 1 0 -2.420359 1.195746 -0.851004 14 1 0 -3.014005 0.816159 0.860012 15 1 0 -0.404262 1.580308 0.299983 16 6 0 0.937368 -0.389759 1.449593 17 1 0 0.051302 -0.152106 2.038625 18 1 0 1.117137 -1.463653 1.520216 19 1 0 1.782164 0.134862 1.893411 20 8 0 0.482383 1.444474 -0.048983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089885 0.000000 3 H 1.089530 1.771819 0.000000 4 H 1.089247 1.770282 1.766168 0.000000 5 C 1.521955 2.163808 2.157574 2.152268 0.000000 6 C 2.493898 2.775739 2.698016 3.446092 1.537865 7 H 2.661714 2.491312 2.938609 3.688995 2.147813 8 H 2.696849 3.117459 2.442287 3.670594 2.136606 9 C 3.910550 4.200932 4.172691 4.741279 2.609703 10 H 4.242250 4.395155 4.739522 4.976484 2.886054 11 H 4.622414 4.772786 4.744883 5.559675 3.511051 12 C 4.575379 5.145689 4.718417 5.234925 3.186406 13 H 4.687966 5.377337 4.592631 5.339061 3.492268 14 H 5.424744 5.989983 5.673388 5.983511 3.954061 15 H 3.188082 4.059131 3.454095 3.475335 1.952900 16 C 2.500089 2.740580 3.452185 2.746759 1.527522 17 H 3.454379 3.774585 4.297455 3.709095 2.173675 18 H 2.816096 2.615338 3.799104 3.199112 2.174811 19 H 2.679259 2.988645 3.695707 2.473277 2.153631 20 O 2.342461 3.307881 2.612321 2.554535 1.426292 6 7 8 9 10 6 C 0.000000 7 H 1.092051 0.000000 8 H 1.092487 1.754963 0.000000 9 C 1.534048 2.144800 2.155508 0.000000 10 H 2.169107 2.485782 3.062222 1.090568 0.000000 11 H 2.131603 2.388064 2.465266 1.099350 1.740638 12 C 2.544620 3.453554 2.781027 1.484555 2.124113 13 H 2.860409 3.846464 2.673750 2.230041 3.097618 14 H 3.488034 4.329835 3.845554 2.242209 2.447161 15 H 2.549328 3.573674 2.802637 2.707879 3.126706 16 C 2.541592 2.825708 3.461663 3.070464 2.765915 17 H 2.851660 3.296953 3.806413 2.805508 2.291025 18 H 2.762448 2.613418 3.768337 3.313692 2.840950 19 H 3.478365 3.771466 4.272147 4.101147 3.812317 20 O 2.438902 3.356507 2.621704 3.113566 3.549483 11 12 13 14 15 11 H 0.000000 12 C 2.111446 0.000000 13 H 2.645911 1.082465 0.000000 14 H 2.793239 1.080506 1.850426 0.000000 15 H 3.714379 2.237720 2.353148 2.776386 0.000000 16 C 4.034851 3.731194 4.368169 4.173152 2.646269 17 H 3.822792 3.234561 4.034324 3.423854 2.496332 18 H 4.085264 4.306740 5.020854 4.764426 3.615153 19 H 5.096833 4.579847 5.130155 4.953314 3.067374 20 O 4.085228 2.993987 3.021757 3.666849 0.962480 16 17 18 19 20 16 C 0.000000 17 H 1.090207 0.000000 18 H 1.091125 1.767742 0.000000 19 H 1.088982 1.760489 1.771098 0.000000 20 O 2.411877 2.663269 3.364893 2.679068 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 2.085587 -0.223486 -0.715227 2 1 0 2.414336 -1.249369 -0.549882 3 1 0 1.975348 -0.058925 -1.786602 4 1 0 2.853582 0.452943 -0.342287 5 6 0 0.768324 0.043549 -0.001183 6 6 0 -0.329738 -0.837281 -0.620398 7 1 0 0.003543 -1.876638 -0.585215 8 1 0 -0.411261 -0.565374 -1.675362 9 6 0 -1.716704 -0.752840 0.029599 10 1 0 -1.667319 -1.073517 1.070783 11 1 0 -2.351417 -1.496655 -0.472844 12 6 0 -2.372686 0.575387 -0.067386 13 1 0 -2.403840 1.091924 -1.018148 14 1 0 -3.014376 0.939536 0.721996 15 1 0 -0.394712 1.609582 0.092141 16 6 0 0.923307 -0.203875 1.498178 17 1 0 0.034079 0.112978 2.043548 18 1 0 1.094865 -1.260766 1.708183 19 1 0 1.768080 0.368521 1.878446 20 8 0 0.493820 1.424630 -0.228282 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9729094 1.7873144 1.7310131 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 333.7006798730 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 = 333.6874103524 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.99D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-15-b04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.004269 -0.002068 -0.002559 Ang= 0.62 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) = -311.655719884 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0063 = 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 0.000060362 -0.000075288 -0.000114339 2 1 0.000071107 -0.000211955 -0.000004410 3 1 0.000053275 0.000046073 -0.000251954 4 1 0.000142284 0.000130255 0.000089170 5 6 -0.000119118 0.000749410 0.000011518 6 6 -0.000186857 -0.000052003 -0.000051737 7 1 0.000137803 -0.000217302 -0.000023731 8 1 -0.000013879 0.000138885 -0.000253010 9 6 0.000426859 0.000169673 0.000076904 10 1 0.000077860 -0.000125109 0.000424063 11 1 -0.000074458 -0.000253997 -0.000166370 12 6 0.000021546 0.000214471 0.000093333 13 1 0.000129836 0.000127312 -0.000113980 14 1 -0.000135435 0.000058958 0.000168208 15 1 -0.000382789 0.000125569 0.000116758 16 6 -0.000133097 -0.000320412 -0.000039813 17 1 -0.000414404 -0.000034041 0.000118813 18 1 0.000047248 -0.000185613 0.000067396 19 1 0.000163426 0.000126591 0.000178197 20 8 0.000128432 -0.000411476 -0.000325016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749410 RMS 0.000204617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001321770 RMS 0.000239168 Search for a local minimum. Step number 4 out of a maximum of 108 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= -2.07D-04 DEPred=-2.00D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 4.2426D-01 5.4351D-01 Trust test= 1.04D+00 RLast= 1.81D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00240 0.00286 0.00337 0.00484 0.00849 Eigenvalues --- 0.01011 0.01155 0.03532 0.03895 0.04584 Eigenvalues --- 0.04780 0.05403 0.05436 0.05571 0.05601 Eigenvalues --- 0.05678 0.05903 0.06917 0.08833 0.09792 Eigenvalues --- 0.12600 0.13165 0.15579 0.15982 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16037 0.16249 0.17325 0.22615 0.24605 Eigenvalues --- 0.27708 0.28591 0.29152 0.31278 0.32908 Eigenvalues --- 0.33301 0.33844 0.33891 0.33960 0.34041 Eigenvalues --- 0.34084 0.34138 0.34183 0.34208 0.34853 Eigenvalues --- 0.35137 0.36176 0.39365 0.51334 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.25302970D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72412 0.07496 0.20092 Iteration 1 RMS(Cart)= 0.01472890 RMS(Int)= 0.00005344 Iteration 2 RMS(Cart)= 0.00008342 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05958 0.00022 0.00004 0.00067 0.00071 2.06029 R2 2.05891 0.00025 -0.00006 0.00084 0.00078 2.05969 R3 2.05838 0.00021 -0.00003 0.00073 0.00070 2.05908 R4 2.87608 0.00043 -0.00085 0.00264 0.00179 2.87787 R5 2.90614 -0.00038 -0.00206 0.00238 0.00033 2.90647 R6 2.88660 0.00039 -0.00119 0.00303 0.00185 2.88845 R7 2.69530 -0.00022 0.00044 -0.00042 0.00002 2.69532 R8 2.06368 0.00025 0.00002 0.00077 0.00078 2.06446 R9 2.06450 0.00029 -0.00004 0.00090 0.00086 2.06536 R10 2.89893 -0.00019 -0.00087 0.00130 0.00043 2.89936 R11 2.06087 0.00044 0.00012 0.00102 0.00114 2.06202 R12 2.07747 0.00029 -0.00004 0.00098 0.00094 2.07841 R13 2.80540 0.00036 -0.00034 0.00167 0.00133 2.80674 R14 2.04556 0.00016 -0.00006 0.00065 0.00058 2.04614 R15 2.04186 0.00022 0.00001 0.00069 0.00070 2.04256 R16 1.81882 0.00041 0.00023 0.00078 0.00101 1.81983 R17 2.06019 0.00039 0.00009 0.00093 0.00102 2.06122 R18 2.06193 0.00019 -0.00001 0.00068 0.00067 2.06260 R19 2.05788 0.00026 -0.00001 0.00080 0.00080 2.05867 A1 1.89850 -0.00005 0.00026 -0.00058 -0.00032 1.89818 A2 1.89644 0.00001 0.00020 -0.00040 -0.00020 1.89624 A3 1.93376 -0.00001 -0.00019 0.00026 0.00007 1.93383 A4 1.89043 -0.00004 0.00024 -0.00055 -0.00031 1.89012 A5 1.92546 0.00013 -0.00011 0.00084 0.00073 1.92619 A6 1.91840 -0.00003 -0.00037 0.00038 0.00001 1.91841 A7 1.90560 0.00029 0.00102 -0.00006 0.00095 1.90655 A8 1.92227 0.00015 0.00076 0.00047 0.00122 1.92349 A9 1.83565 -0.00007 0.00017 0.00065 0.00082 1.83647 A10 1.95508 -0.00047 -0.00088 -0.00176 -0.00264 1.95244 A11 1.93165 -0.00013 -0.00098 -0.00026 -0.00125 1.93041 A12 1.90992 0.00026 -0.00001 0.00113 0.00112 1.91103 A13 1.89046 0.00041 0.00074 -0.00023 0.00051 1.89097 A14 1.87501 0.00034 0.00057 0.00009 0.00066 1.87567 A15 2.03021 -0.00132 -0.00272 -0.00058 -0.00330 2.02691 A16 1.86582 -0.00018 0.00098 -0.00053 0.00045 1.86627 A17 1.89090 0.00037 0.00005 0.00059 0.00064 1.89154 A18 1.90497 0.00045 0.00066 0.00063 0.00130 1.90627 A19 1.92559 0.00010 -0.00004 -0.00013 -0.00017 1.92543 A20 1.86617 -0.00003 -0.00018 0.00003 -0.00014 1.86603 A21 2.00542 -0.00029 -0.00091 0.00056 -0.00035 2.00508 A22 1.83748 -0.00001 0.00079 -0.00080 0.00000 1.83748 A23 1.92353 0.00001 -0.00045 -0.00001 -0.00045 1.92308 A24 1.89692 0.00024 0.00096 0.00022 0.00119 1.89811 A25 2.09097 -0.00005 0.00039 -0.00040 -0.00001 2.09096 A26 2.11323 0.00004 -0.00034 0.00090 0.00055 2.11378 A27 2.05304 0.00002 -0.00006 0.00030 0.00024 2.05328 A28 1.94034 -0.00014 -0.00025 -0.00033 -0.00058 1.93976 A29 1.94096 0.00007 -0.00037 0.00079 0.00043 1.94139 A30 1.91381 0.00013 -0.00017 0.00108 0.00091 1.91472 A31 1.88965 -0.00003 0.00004 -0.00076 -0.00072 1.88894 A32 1.88104 0.00003 0.00051 -0.00043 0.00009 1.88113 A33 1.89648 -0.00006 0.00027 -0.00042 -0.00015 1.89633 A34 1.88676 0.00013 -0.00202 0.00338 0.00136 1.88812 D1 -1.12672 0.00007 0.00140 -0.00176 -0.00036 -1.12709 D2 1.02686 -0.00022 0.00148 -0.00370 -0.00222 1.02464 D3 3.08307 0.00012 0.00195 -0.00178 0.00017 3.08324 D4 0.97670 0.00009 0.00152 -0.00175 -0.00023 0.97646 D5 3.13028 -0.00021 0.00161 -0.00370 -0.00209 3.12819 D6 -1.09669 0.00013 0.00207 -0.00177 0.00030 -1.09640 D7 3.06023 0.00009 0.00151 -0.00167 -0.00016 3.06007 D8 -1.06937 -0.00020 0.00160 -0.00362 -0.00202 -1.07139 D9 0.98684 0.00014 0.00206 -0.00169 0.00037 0.98721 D10 0.95313 0.00006 -0.00161 -0.01367 -0.01528 0.93784 D11 -1.05657 -0.00010 -0.00342 -0.01298 -0.01641 -1.07298 D12 3.08672 -0.00005 -0.00288 -0.01348 -0.01635 3.07037 D13 -1.18086 -0.00002 -0.00270 -0.01304 -0.01574 -1.19660 D14 3.09263 -0.00019 -0.00451 -0.01235 -0.01687 3.07577 D15 0.95274 -0.00013 -0.00396 -0.01285 -0.01681 0.93593 D16 2.96568 0.00007 -0.00137 -0.01306 -0.01444 2.95124 D17 0.95598 -0.00009 -0.00318 -0.01238 -0.01556 0.94042 D18 -1.18391 -0.00004 -0.00264 -0.01287 -0.01551 -1.19941 D19 3.00465 0.00009 0.00603 0.00637 0.01240 3.01706 D20 -1.17150 0.00000 0.00567 0.00573 0.01139 -1.16010 D21 0.92638 0.00005 0.00566 0.00641 0.01207 0.93846 D22 -1.15408 0.00024 0.00726 0.00542 0.01268 -1.14140 D23 0.95296 0.00015 0.00690 0.00477 0.01167 0.96462 D24 3.05084 0.00021 0.00689 0.00546 0.01235 3.06318 D25 0.99489 -0.00006 0.00540 0.00468 0.01008 1.00498 D26 3.10193 -0.00015 0.00504 0.00403 0.00907 3.11100 D27 -1.08338 -0.00010 0.00503 0.00472 0.00975 -1.07363 D28 2.99546 -0.00003 -0.00515 0.00570 0.00055 2.99601 D29 0.93962 -0.00026 -0.00595 0.00554 -0.00041 0.93920 D30 -1.22318 0.00025 -0.00417 0.00717 0.00300 -1.22018 D31 -1.07158 0.00000 -0.00125 -0.00423 -0.00548 -1.07706 D32 -3.06098 -0.00002 -0.00207 -0.00325 -0.00532 -3.06630 D33 1.11569 -0.00013 -0.00259 -0.00391 -0.00650 1.10918 D34 1.06178 -0.00010 -0.00215 -0.00447 -0.00662 1.05517 D35 -0.92762 -0.00012 -0.00297 -0.00349 -0.00646 -0.93407 D36 -3.03414 -0.00023 -0.00349 -0.00415 -0.00764 -3.04178 D37 3.08747 0.00013 -0.00060 -0.00444 -0.00503 3.08244 D38 1.09806 0.00011 -0.00142 -0.00345 -0.00487 1.09320 D39 -1.00845 0.00001 -0.00194 -0.00411 -0.00605 -1.01450 D40 0.83344 -0.00007 -0.00083 -0.00322 -0.00404 0.82940 D41 -2.55665 0.00001 -0.00084 0.00054 -0.00030 -2.55694 D42 3.02178 -0.00015 -0.00195 -0.00296 -0.00491 3.01687 D43 -0.36831 -0.00007 -0.00196 0.00080 -0.00117 -0.36947 D44 -1.25611 -0.00002 -0.00070 -0.00379 -0.00450 -1.26061 D45 1.63698 0.00006 -0.00071 -0.00003 -0.00075 1.63623 Item Value Threshold Converged? Maximum Force 0.001322 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.050553 0.001800 NO RMS Displacement 0.014739 0.001200 NO Predicted change in Energy=-1.981813D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.084093 -0.122111 -0.755439 2 1 0 2.417228 -1.159573 -0.718559 3 1 0 1.971050 0.172837 -1.798608 4 1 0 2.850949 0.506311 -0.303462 5 6 0 0.767017 0.049770 -0.010453 6 6 0 -0.330729 -0.751630 -0.730364 7 1 0 0.011881 -1.783286 -0.838924 8 1 0 -0.428916 -0.341133 -1.738517 9 6 0 -1.708389 -0.767960 -0.055248 10 1 0 -1.641599 -1.230110 0.930964 11 1 0 -2.347023 -1.439617 -0.647436 12 6 0 -2.371591 0.557322 0.043695 13 1 0 -2.415721 1.203168 -0.824252 14 1 0 -3.003531 0.804162 0.885131 15 1 0 -0.402839 1.588164 0.278821 16 6 0 0.924516 -0.382741 1.447093 17 1 0 0.029601 -0.149669 2.025485 18 1 0 1.110418 -1.455577 1.523190 19 1 0 1.760893 0.148746 1.899636 20 8 0 0.485723 1.447009 -0.064586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090259 0.000000 3 H 1.089943 1.772258 0.000000 4 H 1.089617 1.770759 1.766604 0.000000 5 C 1.522903 2.164976 2.159245 2.153382 0.000000 6 C 2.495654 2.778097 2.700736 3.447859 1.538038 7 H 2.657167 2.487811 2.930146 3.686364 2.148649 8 H 2.707328 3.132203 2.455120 3.679002 2.137584 9 C 3.910282 4.196911 4.178837 4.740563 2.607360 10 H 4.237027 4.381779 4.740260 4.972118 2.885446 11 H 4.624097 4.773004 4.750890 5.560922 3.510166 12 C 4.577484 5.144079 4.732911 5.234314 3.179843 13 H 4.691420 5.380623 4.610283 5.338037 3.481726 14 H 5.425253 5.984372 5.687485 5.981338 3.948191 15 H 3.190542 4.061724 3.457486 3.478015 1.954200 16 C 2.502737 2.742573 3.455210 2.750636 1.528500 17 H 3.457634 3.774976 4.300805 3.716760 2.174535 18 H 2.813951 2.611668 3.798258 3.196108 2.176248 19 H 2.688354 2.999571 3.704290 2.483892 2.155464 20 O 2.343972 3.309481 2.614679 2.556613 1.426301 6 7 8 9 10 6 C 0.000000 7 H 1.092466 0.000000 8 H 1.092942 1.755955 0.000000 9 C 1.534273 2.145778 2.156994 0.000000 10 H 2.169639 2.484453 3.063823 1.091173 0.000000 11 H 2.132051 2.391486 2.465007 1.099847 1.741512 12 C 2.545121 3.455200 2.785227 1.485261 2.124864 13 H 2.859587 3.848685 2.677337 2.230926 3.098530 14 H 3.489152 4.331277 3.850178 2.243496 2.448514 15 H 2.549174 3.576035 2.791508 2.714293 3.146822 16 C 2.540282 2.832014 3.461447 3.055750 2.751249 17 H 2.843746 3.297553 3.796657 2.780709 2.271175 18 H 2.766035 2.625597 3.774953 3.303023 2.824034 19 H 3.478859 3.780411 4.274506 4.086299 3.796910 20 O 2.438005 3.355434 2.614586 3.117740 3.561403 11 12 13 14 15 11 H 0.000000 12 C 2.113299 0.000000 13 H 2.649584 1.082773 0.000000 14 H 2.795408 1.080876 1.851140 0.000000 15 H 3.715543 2.234705 2.327378 2.783141 0.000000 16 C 4.025792 3.703723 4.339504 4.141750 2.647866 17 H 3.802211 3.192655 3.991336 3.377883 2.501580 18 H 4.082374 4.285447 5.001307 4.736889 3.619774 19 H 5.087774 4.548502 5.096614 4.915132 3.062793 20 O 4.086168 2.994580 3.009140 3.672888 0.963013 16 17 18 19 20 16 C 0.000000 17 H 1.090748 0.000000 18 H 1.091480 1.768011 0.000000 19 H 1.089404 1.761324 1.771632 0.000000 20 O 2.413648 2.669424 3.366940 2.677632 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 2.094264 -0.252183 -0.688946 2 1 0 2.417652 -1.272643 -0.482189 3 1 0 1.999571 -0.126241 -1.767439 4 1 0 2.859722 0.435296 -0.330183 5 6 0 0.767668 0.044320 -0.002315 6 6 0 -0.326114 -0.854472 -0.603460 7 1 0 0.008993 -1.892397 -0.541043 8 1 0 -0.405464 -0.608977 -1.665514 9 6 0 -1.713890 -0.754513 0.043131 10 1 0 -1.666056 -1.054294 1.091225 11 1 0 -2.349412 -1.507789 -0.445079 12 6 0 -2.366807 0.573783 -0.080680 13 1 0 -2.392149 1.073588 -1.040862 14 1 0 -3.009167 0.955317 0.700407 15 1 0 -0.392819 1.616480 0.019627 16 6 0 0.899348 -0.151788 1.507822 17 1 0 -0.002100 0.175963 2.027150 18 1 0 1.074623 -1.200005 1.756517 19 1 0 1.733454 0.439645 1.883686 20 8 0 0.499542 1.416897 -0.282451 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9699113 1.7910864 1.7342053 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 333.7389902996 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 = 333.7257034878 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.99D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-15-b04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 0.016122 0.002995 0.000408 Ang= 1.88 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) = -311.655731681 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0063 = 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 -0.000085392 0.000060899 0.000105111 2 1 -0.000055977 0.000029137 0.000028668 3 1 -0.000027408 -0.000003459 0.000019368 4 1 -0.000030928 0.000006671 0.000008063 5 6 -0.000062786 0.000344313 0.000095945 6 6 -0.000108269 -0.000101401 0.000012295 7 1 -0.000053138 0.000020357 0.000017263 8 1 0.000053247 0.000019932 0.000039033 9 6 0.000051536 0.000025013 -0.000064935 10 1 0.000024676 0.000028912 -0.000029297 11 1 0.000004295 0.000025777 0.000018902 12 6 0.000084707 0.000007908 0.000025013 13 1 -0.000018671 -0.000033083 -0.000028384 14 1 0.000038945 -0.000028895 -0.000049431 15 1 0.000205297 -0.000179007 0.000096860 16 6 0.000027258 0.000004491 -0.000067758 17 1 0.000013903 0.000030273 -0.000046717 18 1 -0.000015856 0.000032111 -0.000047699 19 1 0.000015329 -0.000006958 -0.000044782 20 8 -0.000060766 -0.000282991 -0.000087518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344313 RMS 0.000082306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000481656 RMS 0.000083639 Search for a local minimum. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.18D-05 DEPred=-1.98D-05 R= 5.95D-01 TightC=F SS= 1.41D+00 RLast= 6.25D-02 DXNew= 7.1352D-01 1.8738D-01 Trust test= 5.95D-01 RLast= 6.25D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00249 0.00333 0.00366 0.00491 0.00851 Eigenvalues --- 0.00976 0.01164 0.03549 0.03898 0.04553 Eigenvalues --- 0.04766 0.05410 0.05437 0.05568 0.05595 Eigenvalues --- 0.05675 0.05966 0.07031 0.08785 0.09790 Eigenvalues --- 0.12573 0.13189 0.15632 0.15936 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.16161 0.16594 0.17325 0.22949 0.24299 Eigenvalues --- 0.27658 0.28782 0.29988 0.31416 0.32905 Eigenvalues --- 0.33303 0.33842 0.33877 0.33956 0.34032 Eigenvalues --- 0.34075 0.34155 0.34182 0.34208 0.34713 Eigenvalues --- 0.35154 0.35513 0.40152 0.51680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.59171994D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.66548 0.28150 -0.00187 0.05489 Iteration 1 RMS(Cart)= 0.00765821 RMS(Int)= 0.00001687 Iteration 2 RMS(Cart)= 0.00002439 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06029 -0.00004 -0.00019 0.00014 -0.00005 2.06025 R2 2.05969 -0.00002 -0.00023 0.00026 0.00003 2.05972 R3 2.05908 -0.00001 -0.00020 0.00021 0.00001 2.05909 R4 2.87787 -0.00026 -0.00072 0.00032 -0.00040 2.87747 R5 2.90647 -0.00001 -0.00059 0.00050 -0.00009 2.90638 R6 2.88845 -0.00021 -0.00083 0.00056 -0.00027 2.88818 R7 2.69532 -0.00048 0.00019 -0.00129 -0.00110 2.69421 R8 2.06446 -0.00004 -0.00021 0.00019 -0.00003 2.06443 R9 2.06536 -0.00003 -0.00026 0.00027 0.00002 2.06538 R10 2.89936 -0.00022 -0.00032 -0.00031 -0.00063 2.89872 R11 2.06202 -0.00004 -0.00031 0.00037 0.00006 2.06208 R12 2.07841 -0.00003 -0.00027 0.00027 0.00000 2.07841 R13 2.80674 -0.00010 -0.00047 0.00039 -0.00008 2.80665 R14 2.04614 0.00000 -0.00017 0.00021 0.00003 2.04618 R15 2.04256 -0.00007 -0.00019 0.00009 -0.00009 2.04247 R16 1.81983 -0.00018 -0.00021 -0.00004 -0.00025 1.81958 R17 2.06122 -0.00003 -0.00028 0.00033 0.00006 2.06127 R18 2.06260 -0.00004 -0.00018 0.00014 -0.00005 2.06255 R19 2.05867 -0.00001 -0.00023 0.00027 0.00004 2.05871 A1 1.89818 0.00004 0.00016 -0.00007 0.00009 1.89828 A2 1.89624 0.00004 0.00011 0.00005 0.00016 1.89640 A3 1.93383 -0.00007 -0.00006 -0.00026 -0.00032 1.93351 A4 1.89012 0.00003 0.00015 -0.00002 0.00012 1.89024 A5 1.92619 -0.00002 -0.00026 0.00030 0.00004 1.92623 A6 1.91841 -0.00002 -0.00009 0.00001 -0.00008 1.91833 A7 1.90655 0.00000 -0.00002 0.00020 0.00017 1.90673 A8 1.92349 -0.00005 -0.00018 0.00015 -0.00003 1.92346 A9 1.83647 0.00003 -0.00021 0.00045 0.00024 1.83671 A10 1.95244 0.00006 0.00069 -0.00102 -0.00033 1.95211 A11 1.93041 -0.00002 0.00003 -0.00017 -0.00014 1.93026 A12 1.91103 -0.00002 -0.00037 0.00050 0.00013 1.91116 A13 1.89097 0.00005 0.00014 0.00031 0.00045 1.89142 A14 1.87567 -0.00001 -0.00016 -0.00009 -0.00024 1.87543 A15 2.02691 -0.00009 0.00033 -0.00134 -0.00101 2.02590 A16 1.86627 0.00000 0.00010 0.00016 0.00026 1.86654 A17 1.89154 0.00004 -0.00009 0.00060 0.00050 1.89204 A18 1.90627 0.00002 -0.00033 0.00045 0.00012 1.90639 A19 1.92543 0.00002 0.00006 -0.00018 -0.00011 1.92531 A20 1.86603 0.00007 0.00002 0.00027 0.00029 1.86632 A21 2.00508 -0.00015 -0.00019 -0.00040 -0.00059 2.00449 A22 1.83748 -0.00001 0.00020 -0.00001 0.00019 1.83767 A23 1.92308 0.00007 0.00001 0.00014 0.00015 1.92323 A24 1.89811 0.00002 -0.00006 0.00021 0.00015 1.89826 A25 2.09096 -0.00003 0.00013 -0.00045 -0.00032 2.09064 A26 2.11378 0.00000 -0.00025 0.00024 0.00000 2.11378 A27 2.05328 0.00003 -0.00010 0.00019 0.00010 2.05338 A28 1.93976 -0.00004 0.00015 -0.00050 -0.00035 1.93941 A29 1.94139 -0.00005 -0.00022 0.00007 -0.00015 1.94123 A30 1.91472 -0.00004 -0.00034 0.00038 0.00004 1.91476 A31 1.88894 0.00005 0.00023 -0.00011 0.00012 1.88906 A32 1.88113 0.00004 0.00009 0.00016 0.00024 1.88137 A33 1.89633 0.00004 0.00010 0.00001 0.00012 1.89645 A34 1.88812 -0.00031 -0.00093 -0.00007 -0.00100 1.88712 D1 -1.12709 -0.00002 0.00032 -0.00099 -0.00067 -1.12776 D2 1.02464 0.00002 0.00105 -0.00205 -0.00099 1.02365 D3 3.08324 -0.00001 0.00041 -0.00113 -0.00072 3.08252 D4 0.97646 -0.00002 0.00031 -0.00105 -0.00074 0.97573 D5 3.12819 0.00002 0.00105 -0.00210 -0.00106 3.12713 D6 -1.09640 -0.00001 0.00040 -0.00119 -0.00079 -1.09718 D7 3.06007 -0.00002 0.00028 -0.00089 -0.00061 3.05946 D8 -1.07139 0.00002 0.00101 -0.00195 -0.00093 -1.07232 D9 0.98721 -0.00001 0.00037 -0.00103 -0.00067 0.98655 D10 0.93784 0.00003 0.00553 0.00285 0.00838 0.94622 D11 -1.07298 0.00001 0.00542 0.00255 0.00797 -1.06501 D12 3.07037 0.00005 0.00575 0.00295 0.00869 3.07906 D13 -1.19660 0.00005 0.00532 0.00321 0.00852 -1.18808 D14 3.07577 0.00004 0.00521 0.00290 0.00811 3.08388 D15 0.93593 0.00007 0.00553 0.00330 0.00883 0.94476 D16 2.95124 0.00005 0.00528 0.00341 0.00869 2.95993 D17 0.94042 0.00003 0.00517 0.00310 0.00828 0.94870 D18 -1.19941 0.00007 0.00550 0.00350 0.00900 -1.19041 D19 3.01706 -0.00002 -0.00265 0.00197 -0.00068 3.01638 D20 -1.16010 -0.00001 -0.00240 0.00153 -0.00086 -1.16097 D21 0.93846 -0.00002 -0.00263 0.00185 -0.00079 0.93767 D22 -1.14140 -0.00001 -0.00233 0.00163 -0.00070 -1.14210 D23 0.96462 -0.00001 -0.00208 0.00119 -0.00089 0.96374 D24 3.06318 -0.00002 -0.00231 0.00150 -0.00081 3.06237 D25 1.00498 -0.00001 -0.00208 0.00106 -0.00102 1.00396 D26 3.11100 -0.00001 -0.00183 0.00062 -0.00120 3.10979 D27 -1.07363 -0.00001 -0.00206 0.00093 -0.00113 -1.07475 D28 2.99601 0.00010 -0.00160 0.00716 0.00556 3.00157 D29 0.93920 0.00010 -0.00147 0.00676 0.00529 0.94449 D30 -1.22018 0.00005 -0.00211 0.00783 0.00572 -1.21447 D31 -1.07706 0.00000 0.00041 0.00331 0.00372 -1.07334 D32 -3.06630 -0.00004 0.00013 0.00326 0.00339 -3.06291 D33 1.10918 -0.00001 0.00032 0.00304 0.00337 1.11255 D34 1.05517 0.00003 0.00075 0.00325 0.00400 1.05917 D35 -0.93407 0.00000 0.00047 0.00320 0.00368 -0.93040 D36 -3.04178 0.00002 0.00066 0.00299 0.00365 -3.03813 D37 3.08244 0.00005 0.00064 0.00402 0.00466 3.08709 D38 1.09320 0.00002 0.00036 0.00397 0.00433 1.09753 D39 -1.01450 0.00005 0.00055 0.00375 0.00430 -1.01020 D40 0.82940 0.00004 0.00096 0.00011 0.00107 0.83047 D41 -2.55694 0.00001 -0.00007 0.00004 -0.00002 -2.55697 D42 3.01687 0.00000 0.00090 -0.00032 0.00058 3.01745 D43 -0.36947 -0.00003 -0.00013 -0.00039 -0.00051 -0.36999 D44 -1.26061 0.00003 0.00111 -0.00013 0.00098 -1.25963 D45 1.63623 0.00001 0.00009 -0.00020 -0.00012 1.63612 Item Value Threshold Converged? Maximum Force 0.000482 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.027324 0.001800 NO RMS Displacement 0.007657 0.001200 NO Predicted change in Energy=-3.803614D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.081939 -0.117865 -0.757028 2 1 0 2.418151 -1.154397 -0.722754 3 1 0 1.965336 0.178605 -1.799389 4 1 0 2.847917 0.512118 -0.305722 5 6 0 0.766410 0.048442 -0.008486 6 6 0 -0.330990 -0.754191 -0.727451 7 1 0 0.010152 -1.786737 -0.831952 8 1 0 -0.427014 -0.346720 -1.737048 9 6 0 -1.709118 -0.765231 -0.053950 10 1 0 -1.643430 -1.220128 0.935738 11 1 0 -2.347572 -1.440789 -0.641884 12 6 0 -2.371222 0.561295 0.034464 13 1 0 -2.414411 1.200150 -0.838711 14 1 0 -3.003955 0.814835 0.873244 15 1 0 -0.405259 1.581571 0.292527 16 6 0 0.928642 -0.387586 1.447343 17 1 0 0.034608 -0.157726 2.028433 18 1 0 1.116726 -1.460261 1.519931 19 1 0 1.765216 0.144305 1.899099 20 8 0 0.480905 1.444394 -0.058236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090235 0.000000 3 H 1.089957 1.772309 0.000000 4 H 1.089623 1.770844 1.766697 0.000000 5 C 1.522691 2.164544 2.159097 2.153141 0.000000 6 C 2.495598 2.778122 2.700420 3.447730 1.537991 7 H 2.661400 2.492034 2.936196 3.689792 2.148931 8 H 2.703268 3.126675 2.450141 3.675795 2.137368 9 C 3.909669 4.199178 4.176003 4.739365 2.606218 10 H 4.237784 4.387636 4.739258 4.971328 2.882387 11 H 4.624278 4.775005 4.750097 5.560571 3.509399 12 C 4.573659 5.143449 4.723897 5.230445 3.179559 13 H 4.686256 5.376894 4.598765 5.333814 3.483293 14 H 5.421626 5.985341 5.678169 5.977123 3.947208 15 H 3.189953 4.060537 3.458923 3.476319 1.952921 16 C 2.502418 2.741524 3.454935 2.750695 1.528358 17 H 3.457158 3.774077 4.300354 3.716407 2.174184 18 H 2.813930 2.610918 3.797881 3.196922 2.175997 19 H 2.687760 2.997843 3.704056 2.483700 2.155385 20 O 2.343559 3.308809 2.614836 2.556000 1.425717 6 7 8 9 10 6 C 0.000000 7 H 1.092452 0.000000 8 H 1.092950 1.756121 0.000000 9 C 1.533938 2.145846 2.156795 0.000000 10 H 2.169285 2.485983 3.063706 1.091205 0.000000 11 H 2.131981 2.390537 2.466761 1.099849 1.741666 12 C 2.544320 3.454689 2.782569 1.485217 2.124958 13 H 2.858753 3.847083 2.673867 2.230697 3.098520 14 H 3.488382 4.331364 3.847526 2.243412 2.448675 15 H 2.549834 3.575266 2.799635 2.706949 3.129905 16 C 2.539843 2.827797 3.461188 3.058476 2.751440 17 H 2.843295 3.291820 3.798376 2.783156 2.266824 18 H 2.764985 2.619627 3.772402 3.308407 2.831502 19 H 3.478525 3.777276 4.274171 4.088111 3.795867 20 O 2.437374 3.355660 2.617406 3.111055 3.549713 11 12 13 14 15 11 H 0.000000 12 C 2.113373 0.000000 13 H 2.649106 1.082791 0.000000 14 H 2.795405 1.080826 1.851167 0.000000 15 H 3.712191 2.229926 2.337065 2.770981 0.000000 16 C 4.025877 3.712911 4.350052 4.152195 2.643950 17 H 3.801529 3.206387 4.007747 3.393111 2.496399 18 H 4.083525 4.296403 5.010978 4.751239 3.616034 19 H 5.087645 4.556409 5.106828 4.924122 3.059047 20 O 4.082303 2.987153 3.008596 3.661727 0.962881 16 17 18 19 20 16 C 0.000000 17 H 1.090778 0.000000 18 H 1.091456 1.768092 0.000000 19 H 1.089425 1.761520 1.771705 0.000000 20 O 2.413170 2.668362 3.366288 2.677844 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 2.091151 -0.226368 -0.703702 2 1 0 2.419357 -1.251217 -0.528838 3 1 0 1.989907 -0.069042 -1.777482 4 1 0 2.855917 0.453284 -0.328889 5 6 0 0.767498 0.044311 -0.001372 6 6 0 -0.326521 -0.839882 -0.623257 7 1 0 0.008399 -1.879074 -0.586407 8 1 0 -0.406797 -0.568324 -1.678885 9 6 0 -1.713107 -0.754535 0.027175 10 1 0 -1.663257 -1.075559 1.068899 11 1 0 -2.348963 -1.498056 -0.475349 12 6 0 -2.366614 0.575735 -0.068626 13 1 0 -2.394104 1.094325 -1.018755 14 1 0 -3.008051 0.940981 0.720893 15 1 0 -0.396709 1.610192 0.079501 16 6 0 0.908120 -0.197185 1.501220 17 1 0 0.008499 0.112115 2.034899 18 1 0 1.087466 -1.251998 1.716816 19 1 0 1.742755 0.384897 1.890336 20 8 0 0.492803 1.423128 -0.238172 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9715237 1.7918690 1.7351331 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 333.8074451684 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 = 333.7941622627 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.99D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-15-b04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 -0.014260 -0.001121 -0.000594 Ang= -1.64 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) = -311.655734212 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0063 = 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 -0.000031667 0.000016162 0.000074458 2 1 -0.000021252 0.000015639 -0.000006525 3 1 -0.000008780 -0.000000175 0.000031919 4 1 -0.000021972 -0.000011684 0.000003717 5 6 0.000021199 0.000133574 0.000049664 6 6 -0.000004392 -0.000050458 -0.000067863 7 1 -0.000012261 0.000023881 0.000007105 8 1 -0.000006225 -0.000010777 0.000037526 9 6 -0.000035605 -0.000037788 -0.000011336 10 1 -0.000023119 0.000004820 -0.000055712 11 1 -0.000002477 0.000034168 0.000032284 12 6 -0.000009087 -0.000002729 -0.000009204 13 1 0.000032200 -0.000025159 0.000044221 14 1 -0.000008429 -0.000028805 -0.000013594 15 1 -0.000031888 0.000008494 0.000019595 16 6 0.000024742 -0.000002912 -0.000019358 17 1 0.000065885 0.000009832 0.000001780 18 1 -0.000015840 0.000031867 -0.000016229 19 1 -0.000012015 -0.000009756 -0.000023859 20 8 0.000100983 -0.000098195 -0.000078589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133574 RMS 0.000038382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150616 RMS 0.000037272 Search for a local minimum. Step number 6 out of a maximum of 108 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= -2.53D-06 DEPred=-3.80D-06 R= 6.65D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-02 DXNew= 7.1352D-01 9.0140D-02 Trust test= 6.65D-01 RLast= 3.00D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00283 0.00334 0.00435 0.00491 0.00787 Eigenvalues --- 0.00971 0.01254 0.03510 0.03880 0.04547 Eigenvalues --- 0.04773 0.05410 0.05440 0.05570 0.05596 Eigenvalues --- 0.05675 0.06196 0.07102 0.08782 0.09817 Eigenvalues --- 0.12546 0.13200 0.15672 0.15872 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16051 Eigenvalues --- 0.16072 0.16723 0.17386 0.22912 0.24741 Eigenvalues --- 0.27471 0.28782 0.30145 0.32894 0.33093 Eigenvalues --- 0.33748 0.33847 0.33883 0.34026 0.34063 Eigenvalues --- 0.34140 0.34176 0.34196 0.34238 0.35119 Eigenvalues --- 0.35230 0.35942 0.38571 0.51877 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.44172400D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.66892 0.22750 0.10423 -0.00966 0.00900 Iteration 1 RMS(Cart)= 0.00315996 RMS(Int)= 0.00000385 Iteration 2 RMS(Cart)= 0.00000482 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 2.06025 -0.00002 -0.00003 -0.00001 -0.00004 2.06020 R2 2.05972 -0.00003 -0.00007 0.00003 -0.00004 2.05968 R3 2.05909 -0.00002 -0.00005 0.00003 -0.00002 2.05907 R4 2.87747 -0.00013 -0.00003 -0.00031 -0.00033 2.87714 R5 2.90638 0.00011 -0.00005 0.00041 0.00036 2.90674 R6 2.88818 -0.00006 -0.00009 -0.00002 -0.00011 2.88806 R7 2.69421 -0.00010 0.00043 -0.00096 -0.00054 2.69368 R8 2.06443 -0.00003 -0.00005 0.00000 -0.00005 2.06439 R9 2.06538 -0.00004 -0.00007 0.00002 -0.00005 2.06533 R10 2.89872 0.00004 0.00016 -0.00020 -0.00004 2.89869 R11 2.06208 -0.00005 -0.00011 0.00004 -0.00007 2.06201 R12 2.07841 -0.00004 -0.00007 0.00001 -0.00006 2.07836 R13 2.80665 -0.00005 -0.00009 0.00000 -0.00009 2.80657 R14 2.04618 -0.00005 -0.00005 -0.00002 -0.00008 2.04610 R15 2.04247 -0.00001 -0.00002 -0.00002 -0.00004 2.04243 R16 1.81958 0.00004 0.00003 -0.00004 -0.00001 1.81957 R17 2.06127 -0.00005 -0.00010 0.00003 -0.00006 2.06121 R18 2.06255 -0.00003 -0.00003 -0.00004 -0.00007 2.06248 R19 2.05871 -0.00002 -0.00007 0.00005 -0.00002 2.05869 A1 1.89828 0.00001 0.00000 0.00003 0.00003 1.89831 A2 1.89640 0.00001 -0.00003 0.00014 0.00011 1.89650 A3 1.93351 -0.00001 0.00010 -0.00023 -0.00013 1.93339 A4 1.89024 0.00001 -0.00001 0.00009 0.00008 1.89032 A5 1.92623 -0.00001 -0.00008 0.00005 -0.00003 1.92619 A6 1.91833 -0.00001 0.00002 -0.00007 -0.00005 1.91827 A7 1.90673 -0.00001 -0.00010 -0.00005 -0.00015 1.90658 A8 1.92346 -0.00006 -0.00007 -0.00041 -0.00048 1.92298 A9 1.83671 -0.00001 -0.00014 -0.00008 -0.00023 1.83649 A10 1.95211 0.00006 0.00037 -0.00014 0.00023 1.95234 A11 1.93026 -0.00001 0.00006 0.00019 0.00026 1.93052 A12 1.91116 0.00002 -0.00016 0.00049 0.00034 1.91150 A13 1.89142 -0.00002 -0.00011 0.00018 0.00008 1.89150 A14 1.87543 -0.00006 -0.00002 -0.00023 -0.00025 1.87519 A15 2.02590 0.00015 0.00053 -0.00025 0.00028 2.02618 A16 1.86654 0.00002 -0.00010 0.00009 -0.00001 1.86652 A17 1.89204 -0.00006 -0.00017 0.00006 -0.00011 1.89193 A18 1.90639 -0.00003 -0.00019 0.00018 -0.00001 1.90638 A19 1.92531 0.00002 0.00006 0.00003 0.00009 1.92540 A20 1.86632 0.00000 -0.00008 0.00017 0.00009 1.86641 A21 2.00449 0.00003 0.00015 -0.00012 0.00004 2.00453 A22 1.83767 -0.00001 -0.00004 -0.00008 -0.00011 1.83755 A23 1.92323 -0.00002 -0.00004 0.00001 -0.00002 1.92320 A24 1.89826 -0.00001 -0.00009 -0.00001 -0.00010 1.89816 A25 2.09064 0.00000 0.00014 -0.00026 -0.00013 2.09051 A26 2.11378 -0.00002 -0.00005 0.00000 -0.00005 2.11372 A27 2.05338 0.00002 -0.00006 0.00018 0.00012 2.05349 A28 1.93941 0.00005 0.00018 -0.00008 0.00010 1.93952 A29 1.94123 -0.00002 0.00000 -0.00010 -0.00010 1.94114 A30 1.91476 -0.00003 -0.00011 0.00001 -0.00010 1.91466 A31 1.88906 0.00000 0.00002 0.00007 0.00009 1.88915 A32 1.88137 -0.00001 -0.00008 0.00005 -0.00003 1.88133 A33 1.89645 0.00002 -0.00002 0.00006 0.00004 1.89648 A34 1.88712 0.00000 0.00014 -0.00028 -0.00014 1.88699 D1 -1.12776 -0.00001 0.00022 0.00068 0.00090 -1.12686 D2 1.02365 0.00002 0.00057 0.00020 0.00077 1.02442 D3 3.08252 0.00001 0.00027 0.00053 0.00080 3.08332 D4 0.97573 -0.00001 0.00023 0.00061 0.00084 0.97656 D5 3.12713 0.00002 0.00059 0.00012 0.00071 3.12784 D6 -1.09718 0.00000 0.00029 0.00045 0.00074 -1.09644 D7 3.05946 -0.00001 0.00018 0.00070 0.00088 3.06034 D8 -1.07232 0.00002 0.00053 0.00022 0.00075 -1.07157 D9 0.98655 0.00000 0.00023 0.00055 0.00078 0.98733 D10 0.94622 -0.00003 -0.00076 -0.00204 -0.00280 0.94342 D11 -1.06501 -0.00001 -0.00059 -0.00212 -0.00270 -1.06771 D12 3.07906 -0.00003 -0.00069 -0.00200 -0.00269 3.07637 D13 -1.18808 0.00002 -0.00085 -0.00139 -0.00225 -1.19032 D14 3.08388 0.00003 -0.00068 -0.00147 -0.00215 3.08173 D15 0.94476 0.00002 -0.00078 -0.00135 -0.00213 0.94263 D16 2.95993 -0.00005 -0.00096 -0.00206 -0.00302 2.95691 D17 0.94870 -0.00003 -0.00078 -0.00214 -0.00292 0.94578 D18 -1.19041 -0.00004 -0.00089 -0.00202 -0.00291 -1.19333 D19 3.01638 -0.00003 -0.00087 -0.00203 -0.00290 3.01348 D20 -1.16097 -0.00001 -0.00072 -0.00206 -0.00278 -1.16375 D21 0.93767 -0.00002 -0.00082 -0.00205 -0.00286 0.93481 D22 -1.14210 -0.00004 -0.00080 -0.00248 -0.00328 -1.14538 D23 0.96374 -0.00002 -0.00064 -0.00251 -0.00315 0.96058 D24 3.06237 -0.00003 -0.00074 -0.00250 -0.00324 3.05914 D25 1.00396 0.00001 -0.00057 -0.00198 -0.00255 1.00141 D26 3.10979 0.00003 -0.00041 -0.00202 -0.00243 3.10736 D27 -1.07475 0.00002 -0.00051 -0.00200 -0.00251 -1.07727 D28 3.00157 0.00002 -0.00213 0.00440 0.00227 3.00384 D29 0.94449 0.00004 -0.00196 0.00442 0.00245 0.94695 D30 -1.21447 -0.00005 -0.00237 0.00413 0.00175 -1.21271 D31 -1.07334 -0.00003 -0.00135 -0.00198 -0.00333 -1.07667 D32 -3.06291 -0.00002 -0.00130 -0.00199 -0.00328 -3.06619 D33 1.11255 -0.00003 -0.00122 -0.00203 -0.00325 1.10930 D34 1.05917 0.00000 -0.00125 -0.00187 -0.00311 1.05605 D35 -0.93040 0.00000 -0.00119 -0.00188 -0.00307 -0.93347 D36 -3.03813 0.00000 -0.00112 -0.00192 -0.00304 -3.04117 D37 3.08709 -0.00002 -0.00156 -0.00163 -0.00319 3.08390 D38 1.09753 -0.00002 -0.00151 -0.00165 -0.00315 1.09438 D39 -1.01020 -0.00002 -0.00143 -0.00169 -0.00312 -1.01332 D40 0.83047 -0.00002 -0.00007 -0.00098 -0.00105 0.82942 D41 -2.55697 -0.00002 0.00004 -0.00136 -0.00133 -2.55829 D42 3.01745 0.00000 0.00011 -0.00102 -0.00092 3.01653 D43 -0.36999 0.00000 0.00022 -0.00141 -0.00119 -0.37118 D44 -1.25963 -0.00003 -0.00001 -0.00112 -0.00112 -1.26075 D45 1.63612 -0.00003 0.00010 -0.00150 -0.00140 1.63472 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.011793 0.001800 NO RMS Displacement 0.003160 0.001200 NO Predicted change in Energy=-9.056749D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082180 -0.118930 -0.756240 2 1 0 2.417203 -1.155785 -0.720800 3 1 0 1.966987 0.176878 -1.798926 4 1 0 2.848230 0.510628 -0.304492 5 6 0 0.766136 0.049187 -0.009368 6 6 0 -0.330958 -0.754063 -0.728521 7 1 0 0.010938 -1.786259 -0.833753 8 1 0 -0.427386 -0.346003 -1.737812 9 6 0 -1.709032 -0.766766 -0.054983 10 1 0 -1.643620 -1.225175 0.933063 11 1 0 -2.347924 -1.439896 -0.645164 12 6 0 -2.370499 0.559706 0.038109 13 1 0 -2.412525 1.201920 -0.832604 14 1 0 -3.004010 0.810103 0.877219 15 1 0 -0.403782 1.583524 0.290043 16 6 0 0.927296 -0.385107 1.447035 17 1 0 0.034237 -0.151485 2.028060 18 1 0 1.112006 -1.458227 1.521118 19 1 0 1.765696 0.144823 1.897683 20 8 0 0.481856 1.445011 -0.061502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090213 0.000000 3 H 1.089938 1.772298 0.000000 4 H 1.089610 1.770883 1.766723 0.000000 5 C 1.522515 2.164281 2.158903 2.152937 0.000000 6 C 2.495475 2.777377 2.700550 3.447677 1.538183 7 H 2.660083 2.490054 2.934552 3.688636 2.149139 8 H 2.704250 3.127578 2.451563 3.676667 2.137332 9 C 3.909571 4.197674 4.176712 4.739476 2.606592 10 H 4.237819 4.385244 4.739831 4.972049 2.884285 11 H 4.624188 4.774188 4.750114 5.560631 3.509840 12 C 4.573608 5.142076 4.725997 5.230193 3.178265 13 H 4.685387 5.375644 4.600502 5.332198 3.480000 14 H 5.422234 5.983973 5.680981 5.977862 3.947029 15 H 3.189524 4.059996 3.458756 3.475652 1.952574 16 C 2.501805 2.741036 3.454424 2.749577 1.528298 17 H 3.456509 3.774040 4.299903 3.714532 2.174180 18 H 2.814483 2.611744 3.798323 3.197455 2.175848 19 H 2.685709 2.995412 3.702223 2.480981 2.155251 20 O 2.342991 3.308229 2.613889 2.555747 1.425432 6 7 8 9 10 6 C 0.000000 7 H 1.092426 0.000000 8 H 1.092923 1.756072 0.000000 9 C 1.533918 2.145727 2.156751 0.000000 10 H 2.169306 2.484757 3.063616 1.091170 0.000000 11 H 2.132010 2.391602 2.465552 1.099818 1.741537 12 C 2.544296 3.454698 2.783864 1.485171 2.124875 13 H 2.858256 3.847387 2.675116 2.230544 3.098320 14 H 3.488585 4.331100 3.848891 2.243320 2.448700 15 H 2.550900 3.576359 2.799255 2.710459 3.136791 16 C 2.540152 2.829299 3.461206 3.058096 2.753087 17 H 2.845207 3.295906 3.799043 2.785071 2.273110 18 H 2.763850 2.620186 3.771922 3.304614 2.827295 19 H 3.478634 3.777432 4.274031 4.088720 3.798792 20 O 2.437521 3.355479 2.616193 3.113197 3.554814 11 12 13 14 15 11 H 0.000000 12 C 2.113240 0.000000 13 H 2.649245 1.082750 0.000000 14 H 2.794744 1.080805 1.851181 0.000000 15 H 3.714212 2.231513 2.332597 2.775634 0.000000 16 C 4.027027 3.708530 4.343940 4.148299 2.643086 17 H 3.805367 3.201320 4.000219 3.388219 2.494558 18 H 4.082185 4.289431 5.003870 4.743576 3.614610 19 H 5.089133 4.553927 5.101907 4.922808 3.059575 20 O 4.083014 2.988246 3.005184 3.665456 0.962873 16 17 18 19 20 16 C 0.000000 17 H 1.090744 0.000000 18 H 1.091419 1.768093 0.000000 19 H 1.089414 1.761462 1.771689 0.000000 20 O 2.413179 2.667477 3.366091 2.679019 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 2.091774 -0.238715 -0.697261 2 1 0 2.417842 -1.261379 -0.506469 3 1 0 1.993043 -0.097190 -1.773452 4 1 0 2.856767 0.445236 -0.330863 5 6 0 0.767203 0.044373 -0.001972 6 6 0 -0.326606 -0.848338 -0.612428 7 1 0 0.008266 -1.886917 -0.561374 8 1 0 -0.406111 -0.591010 -1.671646 9 6 0 -1.713684 -0.754440 0.035726 10 1 0 -1.665314 -1.064483 1.080803 11 1 0 -2.350025 -1.502429 -0.459433 12 6 0 -2.365530 0.575453 -0.074794 13 1 0 -2.390601 1.084282 -1.030206 14 1 0 -3.008225 0.949216 0.709670 15 1 0 -0.394119 1.613048 0.053987 16 6 0 0.905197 -0.174199 1.504308 17 1 0 0.006325 0.146969 2.032136 18 1 0 1.080156 -1.226200 1.736424 19 1 0 1.741737 0.410586 1.885163 20 8 0 0.495016 1.419433 -0.260776 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9714270 1.7923021 1.7353729 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 333.8204470736 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 = 333.8071600010 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.99D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-15-b04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.007277 0.000369 0.000319 Ang= 0.84 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -311.655735067 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0063 = 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 0.000023805 -0.000019052 -0.000002762 2 1 0.000004653 0.000008541 -0.000008728 3 1 0.000000999 -0.000003191 0.000012803 4 1 -0.000011222 -0.000007774 -0.000007640 5 6 0.000043381 -0.000051304 0.000012268 6 6 0.000010920 0.000009098 -0.000026521 7 1 -0.000007287 0.000014595 0.000008335 8 1 0.000001263 -0.000001622 0.000020009 9 6 -0.000002588 -0.000001915 0.000004556 10 1 0.000010564 0.000011615 -0.000007346 11 1 -0.000003880 0.000007588 0.000015465 12 6 -0.000003210 -0.000004022 -0.000010747 13 1 -0.000001413 -0.000003487 0.000011538 14 1 -0.000009857 -0.000015560 -0.000007100 15 1 -0.000006522 0.000018221 0.000031131 16 6 -0.000012020 0.000010410 0.000000112 17 1 0.000001388 -0.000011920 -0.000000454 18 1 -0.000002602 0.000012861 -0.000005532 19 1 -0.000013262 -0.000005684 -0.000003463 20 8 -0.000023112 0.000032604 -0.000035924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051304 RMS 0.000015390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055596 RMS 0.000012583 Search for a local minimum. Step number 7 out of a maximum of 108 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= -8.55D-07 DEPred=-9.06D-07 R= 9.44D-01 Trust test= 9.44D-01 RLast= 1.60D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 -1 1 0 Eigenvalues --- 0.00286 0.00337 0.00401 0.00521 0.00680 Eigenvalues --- 0.00976 0.01265 0.03614 0.03935 0.04530 Eigenvalues --- 0.04791 0.05424 0.05445 0.05571 0.05597 Eigenvalues --- 0.05678 0.06397 0.07188 0.08789 0.09802 Eigenvalues --- 0.12544 0.13255 0.15731 0.15952 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16008 0.16051 Eigenvalues --- 0.16261 0.16820 0.17357 0.23264 0.25516 Eigenvalues --- 0.27747 0.28828 0.30465 0.32895 0.33042 Eigenvalues --- 0.33748 0.33841 0.33862 0.33961 0.34051 Eigenvalues --- 0.34085 0.34161 0.34183 0.34209 0.35066 Eigenvalues --- 0.35204 0.36272 0.39919 0.51790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.17885224D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03630 -0.00408 -0.01454 -0.02770 0.01002 Iteration 1 RMS(Cart)= 0.00068068 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06020 -0.00001 -0.00001 -0.00002 -0.00003 2.06018 R2 2.05968 -0.00001 -0.00001 -0.00003 -0.00004 2.05965 R3 2.05907 -0.00002 -0.00001 -0.00004 -0.00004 2.05902 R4 2.87714 0.00002 -0.00004 0.00008 0.00004 2.87717 R5 2.90674 -0.00001 -0.00002 0.00006 0.00004 2.90679 R6 2.88806 -0.00001 -0.00003 0.00000 -0.00003 2.88803 R7 2.69368 0.00006 -0.00009 0.00006 -0.00003 2.69365 R8 2.06439 -0.00002 -0.00001 -0.00004 -0.00005 2.06433 R9 2.06533 -0.00002 0.00000 -0.00005 -0.00006 2.06527 R10 2.89869 0.00001 -0.00004 0.00002 -0.00002 2.89867 R11 2.06201 -0.00001 0.00000 -0.00004 -0.00004 2.06197 R12 2.07836 -0.00001 -0.00001 -0.00002 -0.00003 2.07833 R13 2.80657 -0.00001 -0.00001 -0.00004 -0.00005 2.80652 R14 2.04610 -0.00001 -0.00001 -0.00003 -0.00004 2.04606 R15 2.04243 0.00000 -0.00001 0.00000 -0.00001 2.04241 R16 1.81957 0.00002 -0.00002 0.00004 0.00002 1.81958 R17 2.06121 0.00000 0.00000 -0.00001 -0.00001 2.06119 R18 2.06248 -0.00001 -0.00001 -0.00004 -0.00005 2.06243 R19 2.05869 -0.00001 0.00000 -0.00003 -0.00004 2.05866 A1 1.89831 -0.00001 0.00001 -0.00005 -0.00004 1.89827 A2 1.89650 0.00000 0.00001 0.00001 0.00002 1.89653 A3 1.93339 0.00002 -0.00002 0.00010 0.00008 1.93346 A4 1.89032 0.00000 0.00001 -0.00003 -0.00001 1.89031 A5 1.92619 0.00000 0.00000 -0.00004 -0.00003 1.92616 A6 1.91827 0.00000 -0.00001 0.00000 -0.00001 1.91826 A7 1.90658 0.00000 0.00001 -0.00003 -0.00002 1.90655 A8 1.92298 0.00001 0.00000 0.00001 0.00000 1.92298 A9 1.83649 0.00000 0.00000 0.00015 0.00015 1.83664 A10 1.95234 -0.00001 -0.00007 -0.00003 -0.00010 1.95224 A11 1.93052 0.00000 0.00004 -0.00014 -0.00010 1.93042 A12 1.91150 0.00000 0.00003 0.00005 0.00008 1.91158 A13 1.89150 -0.00001 -0.00002 -0.00001 -0.00003 1.89147 A14 1.87519 0.00000 0.00004 -0.00008 -0.00005 1.87514 A15 2.02618 0.00002 -0.00007 0.00009 0.00002 2.02620 A16 1.86652 0.00001 0.00002 0.00005 0.00007 1.86659 A17 1.89193 -0.00001 -0.00002 -0.00005 -0.00007 1.89186 A18 1.90638 0.00000 0.00006 0.00000 0.00006 1.90645 A19 1.92540 -0.00002 -0.00001 -0.00005 -0.00006 1.92534 A20 1.86641 0.00000 0.00000 0.00009 0.00010 1.86651 A21 2.00453 0.00005 0.00000 0.00012 0.00012 2.00465 A22 1.83755 0.00001 0.00001 -0.00004 -0.00003 1.83752 A23 1.92320 -0.00001 0.00001 -0.00004 -0.00003 1.92317 A24 1.89816 -0.00003 -0.00001 -0.00009 -0.00010 1.89806 A25 2.09051 0.00001 -0.00002 0.00001 -0.00002 2.09050 A26 2.11372 -0.00002 -0.00001 -0.00012 -0.00013 2.11359 A27 2.05349 0.00000 0.00001 0.00000 0.00001 2.05350 A28 1.93952 0.00001 -0.00003 0.00009 0.00006 1.93958 A29 1.94114 -0.00001 -0.00001 -0.00009 -0.00010 1.94104 A30 1.91466 0.00001 0.00001 0.00003 0.00004 1.91470 A31 1.88915 0.00000 0.00000 -0.00005 -0.00004 1.88911 A32 1.88133 0.00000 0.00002 0.00001 0.00003 1.88136 A33 1.89648 0.00000 0.00001 0.00001 0.00002 1.89650 A34 1.88699 0.00002 -0.00005 0.00018 0.00013 1.88712 D1 -1.12686 0.00001 0.00009 0.00013 0.00021 -1.12665 D2 1.02442 0.00000 0.00000 0.00008 0.00008 1.02449 D3 3.08332 0.00000 0.00004 0.00022 0.00026 3.08358 D4 0.97656 0.00001 0.00008 0.00011 0.00019 0.97675 D5 3.12784 0.00000 0.00000 0.00006 0.00005 3.12789 D6 -1.09644 0.00000 0.00004 0.00020 0.00024 -1.09621 D7 3.06034 0.00000 0.00009 0.00005 0.00015 3.06048 D8 -1.07157 -0.00001 0.00001 0.00000 0.00001 -1.07156 D9 0.98733 0.00000 0.00005 0.00015 0.00019 0.98752 D10 0.94342 0.00000 -0.00049 -0.00031 -0.00080 0.94262 D11 -1.06771 0.00000 -0.00052 -0.00032 -0.00084 -1.06856 D12 3.07637 -0.00001 -0.00058 -0.00032 -0.00091 3.07546 D13 -1.19032 0.00000 -0.00044 -0.00028 -0.00072 -1.19104 D14 3.08173 0.00000 -0.00047 -0.00029 -0.00076 3.08097 D15 0.94263 -0.00001 -0.00053 -0.00029 -0.00083 0.94180 D16 2.95691 0.00000 -0.00046 -0.00023 -0.00069 2.95622 D17 0.94578 0.00000 -0.00049 -0.00024 -0.00073 0.94505 D18 -1.19333 -0.00001 -0.00055 -0.00024 -0.00079 -1.19412 D19 3.01348 0.00001 0.00016 0.00025 0.00040 3.01388 D20 -1.16375 0.00001 0.00013 0.00019 0.00032 -1.16343 D21 0.93481 0.00001 0.00015 0.00016 0.00030 0.93511 D22 -1.14538 0.00001 0.00011 0.00019 0.00031 -1.14507 D23 0.96058 0.00000 0.00009 0.00013 0.00022 0.96081 D24 3.05914 0.00000 0.00010 0.00010 0.00021 3.05935 D25 1.00141 0.00000 0.00013 0.00003 0.00017 1.00157 D26 3.10736 0.00000 0.00011 -0.00003 0.00009 3.10745 D27 -1.07727 -0.00001 0.00012 -0.00005 0.00007 -1.07719 D28 3.00384 0.00001 0.00027 0.00195 0.00223 3.00607 D29 0.94695 0.00001 0.00024 0.00197 0.00222 0.94916 D30 -1.21271 0.00003 0.00029 0.00207 0.00235 -1.21036 D31 -1.07667 0.00001 0.00039 -0.00020 0.00019 -1.07648 D32 -3.06619 0.00001 0.00038 -0.00018 0.00020 -3.06599 D33 1.10930 0.00002 0.00039 -0.00020 0.00019 1.10949 D34 1.05605 0.00000 0.00029 -0.00018 0.00011 1.05616 D35 -0.93347 0.00000 0.00029 -0.00016 0.00013 -0.93335 D36 -3.04117 0.00001 0.00029 -0.00018 0.00011 -3.04106 D37 3.08390 0.00000 0.00034 -0.00015 0.00019 3.08409 D38 1.09438 0.00000 0.00033 -0.00013 0.00020 1.09458 D39 -1.01332 0.00000 0.00034 -0.00016 0.00019 -1.01313 D40 0.82942 0.00000 0.00000 -0.00059 -0.00059 0.82883 D41 -2.55829 -0.00001 -0.00008 -0.00117 -0.00125 -2.55954 D42 3.01653 0.00000 -0.00001 -0.00060 -0.00061 3.01593 D43 -0.37118 -0.00001 -0.00009 -0.00118 -0.00127 -0.37245 D44 -1.26075 -0.00001 0.00000 -0.00072 -0.00072 -1.26147 D45 1.63472 -0.00002 -0.00008 -0.00130 -0.00138 1.63334 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002422 0.001800 NO RMS Displacement 0.000681 0.001200 YES Predicted change in Energy=-1.103777D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082405 -0.119395 -0.756218 2 1 0 2.417045 -1.156354 -0.720595 3 1 0 1.967534 0.176287 -1.798956 4 1 0 2.848577 0.509947 -0.304436 5 6 0 0.766247 0.049393 -0.009658 6 6 0 -0.330951 -0.753771 -0.728799 7 1 0 0.011012 -1.785883 -0.834333 8 1 0 -0.427595 -0.345422 -1.737919 9 6 0 -1.708858 -0.766869 -0.054947 10 1 0 -1.643051 -1.225415 0.932985 11 1 0 -2.347812 -1.440029 -0.644999 12 6 0 -2.370716 0.559348 0.038582 13 1 0 -2.412675 1.201935 -0.831836 14 1 0 -3.004985 0.808821 0.877384 15 1 0 -0.402685 1.584352 0.290942 16 6 0 0.926917 -0.384646 1.446857 17 1 0 0.033699 -0.150948 2.027593 18 1 0 1.111505 -1.457752 1.521080 19 1 0 1.765208 0.145252 1.897696 20 8 0 0.482209 1.445233 -0.062258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090200 0.000000 3 H 1.089920 1.772245 0.000000 4 H 1.089587 1.770867 1.766679 0.000000 5 C 1.522535 2.164345 2.158883 2.152929 0.000000 6 C 2.495489 2.777340 2.700606 3.447675 1.538206 7 H 2.659690 2.489626 2.934039 3.688279 2.149117 8 H 2.704612 3.128024 2.452050 3.676933 2.137293 9 C 3.909562 4.197363 4.176957 4.739485 2.606622 10 H 4.237418 4.384458 4.739683 4.971661 2.884169 11 H 4.624204 4.773892 4.750400 5.560651 3.509899 12 C 4.574132 5.142240 4.726911 5.230786 3.178509 13 H 4.685870 5.375881 4.601468 5.332708 3.479924 14 H 5.423263 5.984468 5.682327 5.979148 3.947881 15 H 3.189823 4.060240 3.459517 3.475561 1.952655 16 C 2.501809 2.741143 3.454393 2.749564 1.528280 17 H 3.456559 3.774085 4.299916 3.714657 2.174203 18 H 2.814237 2.611586 3.798092 3.197150 2.175741 19 H 2.685873 2.995750 3.702314 2.481144 2.155252 20 O 2.343133 3.308361 2.613912 2.555994 1.425417 6 7 8 9 10 6 C 0.000000 7 H 1.092397 0.000000 8 H 1.092892 1.756068 0.000000 9 C 1.533909 2.145643 2.156767 0.000000 10 H 2.169235 2.484645 3.063568 1.091149 0.000000 11 H 2.132065 2.391550 2.465739 1.099803 1.741488 12 C 2.544366 3.454666 2.783933 1.485146 2.124814 13 H 2.858143 3.847249 2.675040 2.230494 3.098216 14 H 3.488836 4.331132 3.849029 2.243209 2.448688 15 H 2.551829 3.577132 2.800164 2.711820 3.137757 16 C 2.540071 2.829518 3.461075 3.057584 2.752397 17 H 2.845007 3.296081 3.798644 2.784392 2.272474 18 H 2.763733 2.620443 3.771893 3.303880 2.826201 19 H 3.478591 3.777627 4.273973 4.088265 3.798108 20 O 2.437442 3.355330 2.615728 3.113555 3.555222 11 12 13 14 15 11 H 0.000000 12 C 2.113129 0.000000 13 H 2.649356 1.082730 0.000000 14 H 2.794074 1.080797 1.851162 0.000000 15 H 3.715693 2.233263 2.333866 2.778008 0.000000 16 C 4.026604 3.707930 4.343104 4.148315 2.642146 17 H 3.804743 3.200296 3.998921 3.387881 2.493522 18 H 4.081554 4.288631 5.002998 4.743120 3.613918 19 H 5.088746 4.553421 5.101140 4.923018 3.058174 20 O 4.083300 2.989004 3.005295 3.667216 0.962882 16 17 18 19 20 16 C 0.000000 17 H 1.090737 0.000000 18 H 1.091392 1.768038 0.000000 19 H 1.089394 1.761457 1.771662 0.000000 20 O 2.413224 2.667664 3.366050 2.679078 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 2.092109 -0.240625 -0.696099 2 1 0 2.417681 -1.263023 -0.503119 3 1 0 1.993968 -0.101248 -1.772606 4 1 0 2.857177 0.443756 -0.330733 5 6 0 0.767284 0.044468 -0.002072 6 6 0 -0.326536 -0.849230 -0.611117 7 1 0 0.008330 -1.887696 -0.558343 8 1 0 -0.405987 -0.593574 -1.670712 9 6 0 -1.713605 -0.754376 0.036896 10 1 0 -1.665111 -1.062615 1.082478 11 1 0 -2.349938 -1.503263 -0.456879 12 6 0 -2.365740 0.575163 -0.075813 13 1 0 -2.390483 1.082610 -1.031946 14 1 0 -3.009362 0.949483 0.707614 15 1 0 -0.392978 1.614103 0.051761 16 6 0 0.904413 -0.171013 1.504715 17 1 0 0.005280 0.151236 2.031424 18 1 0 1.079126 -1.222550 1.738982 19 1 0 1.740785 0.414432 1.884867 20 8 0 0.495495 1.419004 -0.263981 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9715940 1.7921880 1.7352620 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 333.8173894804 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 = 333.8041019995 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.99D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-15-b04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000994 0.000103 0.000032 Ang= 0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -311.655735224 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0063 = 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 0.000000798 0.000011992 0.000000053 2 1 -0.000002197 0.000002877 -0.000000476 3 1 -0.000000104 0.000001060 -0.000001332 4 1 0.000002093 0.000000309 -0.000001936 5 6 0.000002862 -0.000085522 0.000017282 6 6 0.000003562 0.000010974 -0.000007425 7 1 -0.000002155 -0.000003606 0.000000950 8 1 -0.000000292 0.000000150 0.000001725 9 6 0.000008514 0.000009228 -0.000001996 10 1 0.000006159 -0.000000240 0.000005857 11 1 -0.000003681 -0.000006399 0.000004273 12 6 0.000000574 -0.000003072 -0.000008210 13 1 0.000003246 0.000008684 0.000004667 14 1 -0.000011425 -0.000007130 -0.000000042 15 1 0.000012209 -0.000004481 0.000007145 16 6 -0.000004052 0.000019079 -0.000004801 17 1 -0.000002330 -0.000005702 0.000001510 18 1 0.000001127 -0.000002660 0.000000654 19 1 -0.000000759 -0.000000197 0.000001276 20 8 -0.000014149 0.000054656 -0.000019172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085522 RMS 0.000014664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049703 RMS 0.000006651 Search for a local minimum. Step number 8 out of a maximum of 108 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= -1.57D-07 DEPred=-1.10D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 5.35D-03 DXMaxT set to 4.24D-01 ITU= 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00284 0.00296 0.00337 0.00497 0.00549 Eigenvalues --- 0.00977 0.01300 0.03566 0.03906 0.04715 Eigenvalues --- 0.04888 0.05417 0.05440 0.05568 0.05586 Eigenvalues --- 0.05684 0.06604 0.07280 0.08800 0.09821 Eigenvalues --- 0.12537 0.13327 0.15611 0.15935 0.15993 Eigenvalues --- 0.16000 0.16000 0.16007 0.16049 0.16207 Eigenvalues --- 0.16275 0.17091 0.17518 0.23131 0.24884 Eigenvalues --- 0.27648 0.28746 0.30715 0.32897 0.33080 Eigenvalues --- 0.33839 0.33861 0.33885 0.34043 0.34084 Eigenvalues --- 0.34172 0.34196 0.34209 0.34509 0.35131 Eigenvalues --- 0.35336 0.36980 0.39715 0.52663 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.41763155D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.55982 -0.51437 -0.02495 -0.01355 -0.00695 Iteration 1 RMS(Cart)= 0.00059621 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06018 0.00000 -0.00001 -0.00001 -0.00002 2.06016 R2 2.05965 0.00000 -0.00002 0.00001 0.00000 2.05965 R3 2.05902 0.00000 -0.00002 0.00001 -0.00001 2.05901 R4 2.87717 0.00000 0.00001 -0.00003 -0.00002 2.87716 R5 2.90679 -0.00001 0.00004 -0.00002 0.00002 2.90681 R6 2.88803 0.00000 -0.00002 -0.00002 -0.00004 2.88799 R7 2.69365 0.00005 -0.00006 0.00014 0.00008 2.69373 R8 2.06433 0.00000 -0.00003 0.00002 -0.00001 2.06432 R9 2.06527 0.00000 -0.00003 0.00000 -0.00003 2.06524 R10 2.89867 0.00000 -0.00002 -0.00002 -0.00004 2.89863 R11 2.06197 0.00001 -0.00002 0.00003 0.00001 2.06198 R12 2.07833 0.00000 -0.00001 0.00002 0.00001 2.07834 R13 2.80652 0.00000 -0.00002 0.00002 0.00000 2.80651 R14 2.04606 0.00000 -0.00002 0.00001 -0.00001 2.04606 R15 2.04241 0.00000 -0.00001 0.00002 0.00002 2.04243 R16 1.81958 -0.00001 0.00001 -0.00003 -0.00002 1.81956 R17 2.06119 0.00000 0.00000 0.00001 0.00000 2.06120 R18 2.06243 0.00000 -0.00003 0.00002 -0.00001 2.06243 R19 2.05866 0.00000 -0.00002 0.00001 -0.00001 2.05865 A1 1.89827 0.00000 -0.00002 0.00000 -0.00002 1.89825 A2 1.89653 0.00000 0.00002 0.00001 0.00003 1.89655 A3 1.93346 0.00000 0.00003 -0.00006 -0.00002 1.93344 A4 1.89031 0.00000 0.00000 0.00000 0.00000 1.89030 A5 1.92616 0.00000 -0.00001 0.00000 -0.00002 1.92614 A6 1.91826 0.00000 -0.00001 0.00005 0.00004 1.91831 A7 1.90655 0.00000 -0.00001 0.00003 0.00002 1.90657 A8 1.92298 0.00001 -0.00001 0.00007 0.00006 1.92304 A9 1.83664 -0.00001 0.00009 -0.00020 -0.00011 1.83653 A10 1.95224 0.00000 -0.00007 0.00012 0.00005 1.95229 A11 1.93042 0.00000 -0.00006 -0.00004 -0.00010 1.93032 A12 1.91158 0.00000 0.00007 0.00000 0.00007 1.91165 A13 1.89147 0.00000 0.00000 0.00004 0.00004 1.89151 A14 1.87514 0.00000 -0.00004 -0.00001 -0.00005 1.87509 A15 2.02620 0.00000 -0.00002 0.00001 0.00000 2.02620 A16 1.86659 0.00000 0.00005 0.00001 0.00005 1.86664 A17 1.89186 0.00000 -0.00003 -0.00004 -0.00007 1.89178 A18 1.90645 0.00000 0.00005 -0.00001 0.00004 1.90649 A19 1.92534 -0.00001 -0.00004 -0.00001 -0.00004 1.92529 A20 1.86651 -0.00001 0.00006 -0.00004 0.00003 1.86654 A21 2.00465 0.00002 0.00006 0.00009 0.00014 2.00479 A22 1.83752 0.00000 -0.00002 -0.00004 -0.00006 1.83746 A23 1.92317 0.00000 -0.00002 -0.00001 -0.00003 1.92314 A24 1.89806 0.00000 -0.00005 0.00000 -0.00005 1.89800 A25 2.09050 0.00001 -0.00002 0.00010 0.00008 2.09057 A26 2.11359 -0.00001 -0.00007 -0.00008 -0.00015 2.11343 A27 2.05350 0.00000 0.00001 -0.00002 -0.00001 2.05349 A28 1.93958 0.00000 0.00003 0.00003 0.00006 1.93964 A29 1.94104 0.00000 -0.00006 -0.00002 -0.00008 1.94096 A30 1.91470 0.00000 0.00003 0.00002 0.00005 1.91475 A31 1.88911 0.00000 -0.00002 -0.00004 -0.00006 1.88904 A32 1.88136 0.00000 0.00002 0.00002 0.00004 1.88140 A33 1.89650 0.00000 0.00001 -0.00001 0.00000 1.89650 A34 1.88712 -0.00001 0.00006 -0.00012 -0.00006 1.88706 D1 -1.12665 0.00000 0.00014 0.00004 0.00019 -1.12646 D2 1.02449 0.00000 0.00004 0.00026 0.00030 1.02479 D3 3.08358 0.00000 0.00017 0.00018 0.00035 3.08393 D4 0.97675 0.00000 0.00013 0.00000 0.00013 0.97688 D5 3.12789 0.00000 0.00003 0.00022 0.00024 3.12814 D6 -1.09621 0.00000 0.00015 0.00014 0.00029 -1.09592 D7 3.06048 0.00000 0.00011 0.00003 0.00014 3.06062 D8 -1.07156 0.00000 0.00001 0.00025 0.00025 -1.07131 D9 0.98752 0.00000 0.00013 0.00017 0.00030 0.98782 D10 0.94262 0.00001 -0.00051 0.00021 -0.00030 0.94232 D11 -1.06856 0.00001 -0.00055 0.00019 -0.00035 -1.06891 D12 3.07546 0.00000 -0.00056 0.00020 -0.00037 3.07510 D13 -1.19104 0.00000 -0.00044 0.00002 -0.00042 -1.19146 D14 3.08097 0.00000 -0.00048 0.00000 -0.00047 3.08050 D15 0.94180 0.00000 -0.00049 0.00001 -0.00049 0.94132 D16 2.95622 0.00000 -0.00044 -0.00003 -0.00047 2.95575 D17 0.94505 0.00000 -0.00048 -0.00005 -0.00053 0.94452 D18 -1.19412 -0.00001 -0.00050 -0.00004 -0.00054 -1.19466 D19 3.01388 0.00000 0.00017 0.00026 0.00042 3.01430 D20 -1.16343 0.00000 0.00011 0.00022 0.00033 -1.16310 D21 0.93511 0.00000 0.00011 0.00020 0.00031 0.93542 D22 -1.14507 0.00000 0.00010 0.00043 0.00052 -1.14455 D23 0.96081 0.00000 0.00004 0.00038 0.00043 0.96123 D24 3.05935 0.00000 0.00004 0.00037 0.00041 3.05976 D25 1.00157 0.00000 0.00003 0.00046 0.00049 1.00206 D26 3.10745 0.00000 -0.00002 0.00042 0.00039 3.10784 D27 -1.07719 0.00000 -0.00003 0.00040 0.00037 -1.07682 D28 3.00607 0.00000 0.00147 0.00070 0.00217 3.00824 D29 0.94916 0.00001 0.00146 0.00080 0.00226 0.95142 D30 -1.21036 0.00001 0.00154 0.00068 0.00221 -1.20815 D31 -1.07648 0.00000 -0.00001 0.00000 -0.00001 -1.07649 D32 -3.06599 0.00000 0.00000 0.00007 0.00007 -3.06592 D33 1.10949 0.00000 -0.00002 0.00005 0.00003 1.10952 D34 1.05616 0.00000 -0.00004 0.00002 -0.00002 1.05614 D35 -0.93335 0.00000 -0.00004 0.00010 0.00006 -0.93329 D36 -3.04106 0.00000 -0.00005 0.00007 0.00002 -3.04104 D37 3.08409 0.00000 0.00002 0.00001 0.00002 3.08411 D38 1.09458 0.00000 0.00002 0.00008 0.00010 1.09468 D39 -1.01313 0.00000 0.00001 0.00005 0.00006 -1.01307 D40 0.82883 -0.00001 -0.00038 -0.00100 -0.00138 0.82745 D41 -2.55954 -0.00001 -0.00076 -0.00104 -0.00180 -2.56134 D42 3.01593 0.00000 -0.00040 -0.00095 -0.00135 3.01457 D43 -0.37245 0.00000 -0.00078 -0.00099 -0.00177 -0.37422 D44 -1.26147 -0.00001 -0.00047 -0.00101 -0.00147 -1.26294 D45 1.63334 -0.00001 -0.00084 -0.00104 -0.00189 1.63145 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002546 0.001800 NO RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-6.309626D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082477 -0.119665 -0.756277 2 1 0 2.416858 -1.156694 -0.720623 3 1 0 1.967745 0.176009 -1.799031 4 1 0 2.848757 0.509518 -0.304467 5 6 0 0.766288 0.049401 -0.009855 6 6 0 -0.330983 -0.753720 -0.728955 7 1 0 0.010930 -1.785833 -0.834603 8 1 0 -0.427719 -0.345240 -1.737998 9 6 0 -1.708786 -0.766932 -0.054936 10 1 0 -1.642794 -1.225604 0.932932 11 1 0 -2.347800 -1.440098 -0.644924 12 6 0 -2.370852 0.559159 0.038888 13 1 0 -2.411959 1.202462 -0.831036 14 1 0 -3.006333 0.807651 0.877075 15 1 0 -0.401684 1.584836 0.291957 16 6 0 0.926739 -0.384271 1.446773 17 1 0 0.033333 -0.150755 2.027297 18 1 0 1.111548 -1.457321 1.521188 19 1 0 1.764813 0.145873 1.897713 20 8 0 0.482450 1.445307 -0.062951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090188 0.000000 3 H 1.089918 1.772219 0.000000 4 H 1.089583 1.770871 1.766672 0.000000 5 C 1.522525 2.164310 2.158861 2.152947 0.000000 6 C 2.495509 2.777245 2.700669 3.447711 1.538218 7 H 2.659616 2.489437 2.933951 3.688217 2.149153 8 H 2.704763 3.128119 2.452279 3.677080 2.137259 9 C 3.909541 4.197141 4.177067 4.739493 2.606612 10 H 4.237236 4.384035 4.739634 4.971502 2.884122 11 H 4.624208 4.773680 4.750547 5.560677 3.509910 12 C 4.574410 5.142293 4.727386 5.231126 3.178660 13 H 4.685463 5.375433 4.601351 5.332221 3.479245 14 H 5.424365 5.985172 5.683482 5.980552 3.948956 15 H 3.189855 4.060232 3.459945 3.475255 1.952642 16 C 2.501834 2.741295 3.454395 2.749519 1.528260 17 H 3.456623 3.774145 4.299943 3.714795 2.174229 18 H 2.814049 2.611499 3.797985 3.196775 2.175662 19 H 2.686091 2.996252 3.702432 2.481284 2.155266 20 O 2.343059 3.308304 2.613655 2.556060 1.425460 6 7 8 9 10 6 C 0.000000 7 H 1.092393 0.000000 8 H 1.092878 1.756087 0.000000 9 C 1.533889 2.145568 2.156769 0.000000 10 H 2.169191 2.484520 3.063546 1.091154 0.000000 11 H 2.132071 2.391468 2.465814 1.099808 1.741457 12 C 2.544464 3.454686 2.784067 1.485144 2.124797 13 H 2.857889 3.847117 2.674916 2.230537 3.098177 14 H 3.489227 4.331267 3.849287 2.243119 2.448772 15 H 2.552666 3.577820 2.801176 2.712870 3.138435 16 C 2.540108 2.829799 3.461047 3.057376 2.752158 17 H 2.844858 3.296127 3.798400 2.783944 2.272077 18 H 2.763891 2.620884 3.772049 3.303799 2.825975 19 H 3.478651 3.777982 4.273966 4.088024 3.797833 20 O 2.437407 3.355300 2.615386 3.113772 3.555588 11 12 13 14 15 11 H 0.000000 12 C 2.113092 0.000000 13 H 2.649882 1.082726 0.000000 14 H 2.793299 1.080806 1.851161 0.000000 15 H 3.716899 2.234654 2.334209 2.780391 0.000000 16 C 4.026484 3.707601 4.342008 4.149010 2.641153 17 H 3.804335 3.199664 3.997588 3.388380 2.492572 18 H 4.081596 4.288416 5.002250 4.743619 3.613253 19 H 5.088605 4.552995 5.099792 4.923767 3.056595 20 O 4.083450 2.989474 3.004418 3.669040 0.962871 16 17 18 19 20 16 C 0.000000 17 H 1.090739 0.000000 18 H 1.091388 1.767996 0.000000 19 H 1.089389 1.761478 1.771654 0.000000 20 O 2.413299 2.668006 3.366082 2.679027 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 2.092267 -0.241676 -0.695431 2 1 0 2.417488 -1.263970 -0.501377 3 1 0 1.994456 -0.103338 -1.772100 4 1 0 2.857419 0.442858 -0.330540 5 6 0 0.767315 0.044414 -0.002079 6 6 0 -0.326529 -0.849757 -0.610420 7 1 0 0.008221 -1.888207 -0.556706 8 1 0 -0.405875 -0.594972 -1.670217 9 6 0 -1.713600 -0.754289 0.037451 10 1 0 -1.665116 -1.061662 1.083294 11 1 0 -2.349954 -1.503610 -0.455650 12 6 0 -2.365853 0.575098 -0.076337 13 1 0 -2.389553 1.082406 -1.032566 14 1 0 -3.010797 0.949155 0.706139 15 1 0 -0.391919 1.614811 0.051192 16 6 0 0.903958 -0.169247 1.504990 17 1 0 0.004567 0.153349 2.031052 18 1 0 1.078789 -1.220487 1.740480 19 1 0 1.740083 0.416775 1.884781 20 8 0 0.495855 1.418703 -0.265853 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9716351 1.7921023 1.7351947 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 333.8143420215 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 = 333.8010544828 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.99D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-15-b04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000535 0.000068 0.000033 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -311.655735302 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0063 = 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 -0.000001044 0.000005642 -0.000001657 2 1 0.000002984 -0.000003264 -0.000000173 3 1 -0.000001251 0.000001616 -0.000002124 4 1 0.000002606 0.000001292 0.000000508 5 6 0.000000171 -0.000054746 -0.000002278 6 6 -0.000002399 0.000011344 0.000012520 7 1 0.000003357 -0.000005397 -0.000002337 8 1 0.000000169 -0.000000689 -0.000005036 9 6 0.000009079 0.000012799 -0.000009082 10 1 0.000000187 -0.000003398 0.000006948 11 1 -0.000004475 -0.000010613 0.000003287 12 6 0.000003910 -0.000004180 -0.000000885 13 1 0.000005271 0.000006580 0.000002166 14 1 -0.000006825 -0.000003285 -0.000001789 15 1 0.000010849 -0.000000684 -0.000007645 16 6 -0.000002260 0.000012296 -0.000008425 17 1 -0.000001532 0.000000144 0.000001328 18 1 0.000001360 -0.000005185 0.000003131 19 1 0.000002513 0.000001496 -0.000000831 20 8 -0.000022668 0.000038234 0.000012374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054746 RMS 0.000010586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038684 RMS 0.000005215 Search for a local minimum. Step number 9 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -7.75D-08 DEPred=-6.31D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 5.88D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00213 0.00290 0.00344 0.00493 0.00536 Eigenvalues --- 0.00982 0.01382 0.03574 0.03903 0.04633 Eigenvalues --- 0.04795 0.05409 0.05459 0.05570 0.05591 Eigenvalues --- 0.05686 0.06590 0.07364 0.08787 0.09813 Eigenvalues --- 0.12584 0.13328 0.15362 0.15958 0.15997 Eigenvalues --- 0.16000 0.16006 0.16048 0.16057 0.16213 Eigenvalues --- 0.16368 0.16949 0.17715 0.23514 0.24650 Eigenvalues --- 0.27579 0.28727 0.30518 0.32905 0.33077 Eigenvalues --- 0.33806 0.33875 0.33909 0.34059 0.34069 Eigenvalues --- 0.34167 0.34180 0.34209 0.34640 0.35134 Eigenvalues --- 0.35371 0.36917 0.39193 0.53250 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.47568360D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.44648 -0.56871 0.11159 0.00835 0.00228 Iteration 1 RMS(Cart)= 0.00037935 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06016 0.00000 -0.00001 0.00002 0.00001 2.06017 R2 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 R3 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R4 2.87716 0.00000 -0.00001 0.00001 0.00000 2.87716 R5 2.90681 -0.00001 0.00000 -0.00005 -0.00005 2.90676 R6 2.88799 -0.00001 -0.00001 -0.00006 -0.00007 2.88793 R7 2.69373 0.00004 0.00005 0.00011 0.00016 2.69389 R8 2.06432 0.00001 0.00000 0.00001 0.00001 2.06434 R9 2.06524 0.00000 0.00000 0.00000 0.00000 2.06524 R10 2.89863 -0.00001 -0.00001 -0.00002 -0.00004 2.89859 R11 2.06198 0.00001 0.00001 0.00001 0.00002 2.06201 R12 2.07834 0.00001 0.00001 0.00002 0.00002 2.07836 R13 2.80651 0.00000 0.00001 -0.00002 -0.00001 2.80650 R14 2.04606 0.00000 0.00000 0.00000 0.00000 2.04605 R15 2.04243 0.00000 0.00001 0.00000 0.00001 2.04243 R16 1.81956 -0.00001 -0.00001 -0.00001 -0.00002 1.81954 R17 2.06120 0.00000 0.00000 0.00000 0.00001 2.06120 R18 2.06243 0.00001 0.00000 0.00001 0.00001 2.06244 R19 2.05865 0.00000 0.00000 0.00000 0.00000 2.05865 A1 1.89825 0.00000 -0.00001 0.00000 -0.00001 1.89824 A2 1.89655 0.00000 0.00001 -0.00001 0.00000 1.89655 A3 1.93344 0.00000 -0.00002 0.00004 0.00002 1.93346 A4 1.89030 0.00000 0.00000 0.00000 0.00000 1.89030 A5 1.92614 0.00000 0.00000 -0.00003 -0.00003 1.92611 A6 1.91831 0.00000 0.00002 -0.00001 0.00002 1.91832 A7 1.90657 0.00000 0.00001 0.00001 0.00003 1.90660 A8 1.92304 0.00000 0.00003 0.00000 0.00003 1.92307 A9 1.83653 0.00000 -0.00007 0.00005 -0.00002 1.83651 A10 1.95229 0.00000 0.00003 0.00001 0.00005 1.95234 A11 1.93032 0.00000 -0.00003 -0.00001 -0.00004 1.93028 A12 1.91165 0.00000 0.00002 -0.00006 -0.00005 1.91161 A13 1.89151 0.00000 0.00002 -0.00001 0.00000 1.89151 A14 1.87509 0.00000 -0.00001 0.00000 -0.00001 1.87508 A15 2.02620 0.00000 -0.00001 0.00002 0.00002 2.02622 A16 1.86664 0.00000 0.00001 -0.00002 0.00000 1.86664 A17 1.89178 0.00000 -0.00002 0.00001 -0.00002 1.89177 A18 1.90649 0.00000 0.00001 0.00000 0.00001 1.90650 A19 1.92529 0.00001 -0.00001 0.00003 0.00002 1.92531 A20 1.86654 0.00000 0.00000 0.00002 0.00002 1.86655 A21 2.00479 -0.00001 0.00005 0.00000 0.00005 2.00484 A22 1.83746 0.00000 -0.00002 -0.00005 -0.00008 1.83739 A23 1.92314 0.00000 -0.00001 -0.00002 -0.00003 1.92311 A24 1.89800 0.00000 -0.00001 0.00002 0.00001 1.89801 A25 2.09057 0.00000 0.00004 0.00003 0.00007 2.09064 A26 2.11343 0.00000 -0.00005 -0.00004 -0.00009 2.11335 A27 2.05349 0.00000 -0.00001 -0.00001 -0.00002 2.05348 A28 1.93964 0.00000 0.00002 0.00002 0.00003 1.93967 A29 1.94096 0.00000 -0.00002 0.00001 -0.00001 1.94095 A30 1.91475 0.00000 0.00002 -0.00003 -0.00002 1.91473 A31 1.88904 0.00000 -0.00002 0.00000 -0.00003 1.88901 A32 1.88140 0.00000 0.00001 0.00001 0.00002 1.88142 A33 1.89650 0.00000 0.00000 0.00000 0.00000 1.89649 A34 1.88706 0.00000 -0.00004 0.00004 0.00000 1.88706 D1 -1.12646 0.00000 0.00005 0.00013 0.00018 -1.12628 D2 1.02479 0.00000 0.00012 0.00016 0.00028 1.02507 D3 3.08393 0.00000 0.00012 0.00011 0.00023 3.08416 D4 0.97688 0.00000 0.00003 0.00014 0.00017 0.97705 D5 3.12814 0.00000 0.00010 0.00017 0.00026 3.12840 D6 -1.09592 0.00000 0.00009 0.00012 0.00022 -1.09570 D7 3.06062 0.00000 0.00004 0.00012 0.00016 3.06078 D8 -1.07131 0.00000 0.00011 0.00015 0.00025 -1.07106 D9 0.98782 0.00000 0.00010 0.00010 0.00021 0.98803 D10 0.94232 0.00000 -0.00002 0.00019 0.00017 0.94249 D11 -1.06891 0.00000 -0.00004 0.00022 0.00017 -1.06873 D12 3.07510 0.00000 -0.00004 0.00021 0.00016 3.07526 D13 -1.19146 0.00000 -0.00009 0.00017 0.00008 -1.19138 D14 3.08050 0.00000 -0.00011 0.00020 0.00008 3.08058 D15 0.94132 0.00000 -0.00011 0.00018 0.00007 0.94139 D16 2.95575 0.00000 -0.00011 0.00025 0.00013 2.95588 D17 0.94452 0.00000 -0.00013 0.00027 0.00014 0.94466 D18 -1.19466 0.00000 -0.00014 0.00026 0.00013 -1.19453 D19 3.01430 0.00000 0.00017 -0.00018 0.00000 3.01430 D20 -1.16310 0.00000 0.00014 -0.00016 -0.00002 -1.16312 D21 0.93542 0.00000 0.00013 -0.00018 -0.00004 0.93538 D22 -1.14455 0.00000 0.00023 -0.00015 0.00008 -1.14446 D23 0.96123 0.00000 0.00020 -0.00014 0.00006 0.96130 D24 3.05976 0.00000 0.00019 -0.00015 0.00004 3.05980 D25 1.00206 0.00000 0.00023 -0.00020 0.00003 1.00209 D26 3.10784 0.00000 0.00019 -0.00018 0.00001 3.10785 D27 -1.07682 0.00000 0.00019 -0.00020 -0.00001 -1.07684 D28 3.00824 0.00000 0.00066 0.00007 0.00073 3.00897 D29 0.95142 0.00000 0.00070 0.00003 0.00073 0.95215 D30 -1.20815 0.00000 0.00067 0.00007 0.00073 -1.20741 D31 -1.07649 0.00000 0.00000 0.00010 0.00010 -1.07639 D32 -3.06592 0.00000 0.00003 0.00014 0.00017 -3.06574 D33 1.10952 0.00000 0.00002 0.00010 0.00012 1.10963 D34 1.05614 0.00000 0.00000 0.00010 0.00011 1.05625 D35 -0.93329 0.00000 0.00004 0.00014 0.00018 -0.93311 D36 -3.04104 0.00000 0.00002 0.00010 0.00012 -3.04092 D37 3.08411 0.00000 0.00001 0.00009 0.00010 3.08421 D38 1.09468 0.00000 0.00004 0.00013 0.00017 1.09485 D39 -1.01307 0.00000 0.00003 0.00009 0.00012 -1.01296 D40 0.82745 -0.00001 -0.00054 -0.00068 -0.00122 0.82623 D41 -2.56134 0.00000 -0.00064 -0.00076 -0.00139 -2.56274 D42 3.01457 0.00000 -0.00052 -0.00065 -0.00118 3.01340 D43 -0.37422 0.00000 -0.00062 -0.00073 -0.00135 -0.37557 D44 -1.26294 -0.00001 -0.00056 -0.00072 -0.00128 -1.26422 D45 1.63145 0.00000 -0.00066 -0.00080 -0.00145 1.63000 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002079 0.001800 NO RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-2.088644D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082436 -0.119664 -0.756383 2 1 0 2.416785 -1.156717 -0.720963 3 1 0 1.967627 0.176212 -1.799071 4 1 0 2.848778 0.509404 -0.304518 5 6 0 0.766296 0.049326 -0.009857 6 6 0 -0.331007 -0.753782 -0.728869 7 1 0 0.010845 -1.785931 -0.834433 8 1 0 -0.427711 -0.345380 -1.737946 9 6 0 -1.708798 -0.766882 -0.054865 10 1 0 -1.642831 -1.225390 0.933094 11 1 0 -2.347807 -1.440209 -0.644697 12 6 0 -2.370933 0.559181 0.038748 13 1 0 -2.411118 1.202869 -0.830934 14 1 0 -3.007433 0.807221 0.876301 15 1 0 -0.401466 1.584874 0.292624 16 6 0 0.926852 -0.384245 1.446752 17 1 0 0.033474 -0.150776 2.027343 18 1 0 1.111724 -1.457288 1.521206 19 1 0 1.764940 0.145961 1.897590 20 8 0 0.482377 1.445300 -0.062955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090193 0.000000 3 H 1.089918 1.772219 0.000000 4 H 1.089582 1.770876 1.766672 0.000000 5 C 1.522525 2.164330 2.158838 2.152958 0.000000 6 C 2.495510 2.777190 2.700729 3.447716 1.538192 7 H 2.659704 2.489445 2.934199 3.688256 2.149138 8 H 2.704672 3.127888 2.452231 3.677057 2.137226 9 C 3.909536 4.197153 4.177053 4.739486 2.606589 10 H 4.237284 4.384188 4.739685 4.971493 2.884085 11 H 4.624215 4.773628 4.750618 5.560685 3.509897 12 C 4.574446 5.142345 4.727297 5.231223 3.178760 13 H 4.684728 5.374792 4.600513 5.331464 3.478618 14 H 5.425084 5.985854 5.683924 5.981491 3.949773 15 H 3.189927 4.060323 3.460074 3.475241 1.952709 16 C 2.501835 2.741460 3.454372 2.749428 1.528225 17 H 3.456638 3.774292 4.299920 3.714748 2.174225 18 H 2.814059 2.611676 3.798043 3.196639 2.175628 19 H 2.686063 2.996447 3.702337 2.481144 2.155222 20 O 2.343105 3.308383 2.613550 2.556190 1.425543 6 7 8 9 10 6 C 0.000000 7 H 1.092400 0.000000 8 H 1.092877 1.756091 0.000000 9 C 1.533870 2.145543 2.156758 0.000000 10 H 2.169197 2.484553 3.063558 1.091167 0.000000 11 H 2.132076 2.391394 2.465890 1.099820 1.741426 12 C 2.544485 3.454686 2.784058 1.485136 2.124778 13 H 2.857579 3.846926 2.674630 2.230572 3.098144 14 H 3.489492 4.331402 3.849381 2.243061 2.448851 15 H 2.552984 3.578070 2.801746 2.713047 3.138276 16 C 2.540097 2.829769 3.461018 3.057435 2.752206 17 H 2.844850 3.296059 3.798416 2.784006 2.272042 18 H 2.763916 2.620872 3.772037 3.303937 2.826168 19 H 3.478624 3.777963 4.273904 4.088058 3.797863 20 O 2.437416 3.355349 2.615413 3.113689 3.555448 11 12 13 14 15 11 H 0.000000 12 C 2.113100 0.000000 13 H 2.650387 1.082726 0.000000 14 H 2.792756 1.080810 1.851155 0.000000 15 H 3.717250 2.235017 2.333884 2.781454 0.000000 16 C 4.026489 3.707818 4.341523 4.150132 2.640808 17 H 3.804332 3.199957 3.997265 3.389656 2.492169 18 H 4.081639 4.288674 5.001940 4.744613 3.613019 19 H 5.088600 4.553185 5.099152 4.925021 3.056092 20 O 4.083446 2.989470 3.003477 3.669894 0.962858 16 17 18 19 20 16 C 0.000000 17 H 1.090742 0.000000 18 H 1.091395 1.767986 0.000000 19 H 1.089388 1.761495 1.771656 0.000000 20 O 2.413298 2.668018 3.366105 2.678990 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 2.092239 -0.241314 -0.695655 2 1 0 2.417445 -1.263758 -0.502339 3 1 0 1.994345 -0.102231 -1.772221 4 1 0 2.857445 0.442941 -0.330355 5 6 0 0.767333 0.044355 -0.002042 6 6 0 -0.326535 -0.849500 -0.610737 7 1 0 0.008166 -1.887996 -0.557453 8 1 0 -0.405857 -0.594270 -1.670429 9 6 0 -1.713591 -0.754262 0.037155 10 1 0 -1.665125 -1.061979 1.082912 11 1 0 -2.349937 -1.503482 -0.456137 12 6 0 -2.365927 0.575115 -0.076175 13 1 0 -2.388715 1.083308 -1.031954 14 1 0 -3.011886 0.948240 0.705916 15 1 0 -0.391717 1.614922 0.052664 16 6 0 0.904091 -0.169957 1.504888 17 1 0 0.004726 0.152330 2.031189 18 1 0 1.078999 -1.221300 1.739894 19 1 0 1.740227 0.415932 1.884858 20 8 0 0.495777 1.418840 -0.265143 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9716674 1.7920658 1.7351486 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 333.8127951743 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 = 333.7995078899 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.99D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-15-b04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000241 -0.000006 -0.000006 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -311.655735331 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0063 = 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 -0.000003964 0.000006764 -0.000002583 2 1 -0.000000103 -0.000000219 0.000001644 3 1 0.000000033 0.000000787 -0.000002319 4 1 0.000002072 0.000001568 0.000000233 5 6 -0.000008790 -0.000004125 -0.000006334 6 6 -0.000008173 0.000003033 0.000009316 7 1 0.000004541 -0.000001429 -0.000002658 8 1 -0.000001873 -0.000001704 -0.000005187 9 6 0.000008928 0.000007335 -0.000010060 10 1 -0.000000097 -0.000003212 0.000004104 11 1 -0.000003786 -0.000007343 0.000004241 12 6 0.000000839 -0.000001014 0.000003017 13 1 0.000004592 0.000002362 0.000000054 14 1 -0.000004435 -0.000002058 -0.000002388 15 1 0.000004358 -0.000003107 -0.000008924 16 6 0.000002237 -0.000000237 0.000001419 17 1 -0.000000132 0.000001537 -0.000000255 18 1 0.000001697 -0.000001775 0.000003079 19 1 0.000001345 0.000001224 0.000002049 20 8 0.000000710 0.000001613 0.000011552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011552 RMS 0.000004352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008192 RMS 0.000002550 Search for a local minimum. Step number 10 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.88D-08 DEPred=-2.09D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 3.58D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00151 0.00291 0.00343 0.00454 0.00519 Eigenvalues --- 0.00976 0.01296 0.03582 0.03925 0.04533 Eigenvalues --- 0.04812 0.05399 0.05456 0.05572 0.05610 Eigenvalues --- 0.05693 0.06615 0.07411 0.08807 0.09812 Eigenvalues --- 0.12629 0.13318 0.15705 0.15956 0.15997 Eigenvalues --- 0.16006 0.16019 0.16041 0.16052 0.16262 Eigenvalues --- 0.16332 0.16981 0.17992 0.23370 0.25199 Eigenvalues --- 0.27969 0.29379 0.30635 0.32874 0.33117 Eigenvalues --- 0.33826 0.33854 0.33908 0.34040 0.34068 Eigenvalues --- 0.34178 0.34188 0.34210 0.34913 0.35184 Eigenvalues --- 0.35940 0.36716 0.39773 0.53182 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.23108675D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.58753 -0.47485 -0.28558 0.16709 0.00581 Iteration 1 RMS(Cart)= 0.00040926 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06017 0.00000 0.00001 0.00000 0.00000 2.06017 R2 2.05965 0.00000 0.00001 0.00000 0.00000 2.05965 R3 2.05901 0.00000 0.00001 -0.00001 0.00000 2.05901 R4 2.87716 0.00000 -0.00001 0.00000 -0.00001 2.87715 R5 2.90676 0.00000 -0.00004 0.00001 -0.00003 2.90673 R6 2.88793 0.00001 -0.00004 0.00002 -0.00001 2.88791 R7 2.69389 0.00000 0.00011 -0.00003 0.00008 2.69397 R8 2.06434 0.00000 0.00002 -0.00001 0.00001 2.06434 R9 2.06524 0.00000 0.00001 0.00000 0.00001 2.06525 R10 2.89859 -0.00001 -0.00002 -0.00002 -0.00004 2.89855 R11 2.06201 0.00000 0.00002 0.00000 0.00002 2.06203 R12 2.07836 0.00000 0.00002 0.00000 0.00002 2.07838 R13 2.80650 0.00000 0.00000 -0.00001 -0.00001 2.80649 R14 2.04605 0.00000 0.00001 -0.00001 0.00000 2.04605 R15 2.04243 0.00000 0.00001 -0.00001 0.00000 2.04244 R16 1.81954 -0.00001 -0.00002 0.00000 -0.00002 1.81951 R17 2.06120 0.00000 0.00001 -0.00001 0.00000 2.06120 R18 2.06244 0.00000 0.00002 -0.00001 0.00001 2.06245 R19 2.05865 0.00000 0.00000 0.00000 0.00000 2.05865 A1 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A2 1.89655 0.00000 0.00000 -0.00001 -0.00001 1.89655 A3 1.93346 0.00000 0.00000 0.00000 -0.00001 1.93346 A4 1.89030 0.00000 0.00000 0.00000 0.00000 1.89031 A5 1.92611 0.00000 -0.00001 0.00001 -0.00001 1.92610 A6 1.91832 0.00000 0.00002 0.00000 0.00002 1.91834 A7 1.90660 0.00000 0.00002 -0.00001 0.00002 1.90661 A8 1.92307 0.00000 0.00003 0.00000 0.00003 1.92310 A9 1.83651 0.00000 -0.00005 0.00000 -0.00005 1.83645 A10 1.95234 0.00000 0.00005 0.00000 0.00004 1.95239 A11 1.93028 0.00000 -0.00002 0.00002 0.00000 1.93028 A12 1.91161 0.00000 -0.00004 -0.00001 -0.00004 1.91156 A13 1.89151 0.00000 0.00001 -0.00004 -0.00003 1.89148 A14 1.87508 0.00000 0.00000 0.00003 0.00002 1.87510 A15 2.02622 0.00000 0.00000 0.00002 0.00003 2.02625 A16 1.86664 0.00000 -0.00001 -0.00002 -0.00003 1.86661 A17 1.89177 0.00000 0.00000 0.00003 0.00002 1.89179 A18 1.90650 0.00000 0.00000 -0.00002 -0.00002 1.90648 A19 1.92531 0.00000 0.00002 0.00002 0.00003 1.92535 A20 1.86655 0.00000 0.00000 0.00004 0.00004 1.86659 A21 2.00484 -0.00001 0.00003 -0.00001 0.00002 2.00486 A22 1.83739 0.00000 -0.00005 -0.00005 -0.00009 1.83730 A23 1.92311 0.00000 -0.00002 0.00000 -0.00002 1.92310 A24 1.89801 0.00000 0.00002 0.00000 0.00001 1.89802 A25 2.09064 0.00000 0.00005 -0.00002 0.00003 2.09067 A26 2.11335 0.00000 -0.00005 -0.00001 -0.00006 2.11329 A27 2.05348 0.00000 -0.00001 0.00000 -0.00001 2.05347 A28 1.93967 0.00000 0.00002 -0.00001 0.00000 1.93968 A29 1.94095 0.00000 0.00000 0.00002 0.00002 1.94097 A30 1.91473 0.00000 -0.00001 0.00001 0.00000 1.91474 A31 1.88901 0.00000 -0.00002 0.00000 -0.00002 1.88900 A32 1.88142 0.00000 0.00001 -0.00002 0.00000 1.88142 A33 1.89649 0.00000 -0.00001 -0.00001 -0.00001 1.89648 A34 1.88706 0.00000 -0.00003 0.00001 -0.00001 1.88705 D1 -1.12628 0.00000 0.00009 -0.00005 0.00004 -1.12624 D2 1.02507 0.00000 0.00018 -0.00006 0.00012 1.02520 D3 3.08416 0.00000 0.00013 -0.00007 0.00006 3.08422 D4 0.97705 0.00000 0.00007 -0.00005 0.00003 0.97708 D5 3.12840 0.00000 0.00017 -0.00006 0.00011 3.12851 D6 -1.09570 0.00000 0.00011 -0.00007 0.00005 -1.09565 D7 3.06078 0.00000 0.00008 -0.00004 0.00004 3.06081 D8 -1.07106 0.00000 0.00017 -0.00005 0.00012 -1.07093 D9 0.98803 0.00000 0.00012 -0.00006 0.00006 0.98809 D10 0.94249 0.00000 0.00022 0.00004 0.00026 0.94275 D11 -1.06873 0.00000 0.00022 0.00007 0.00030 -1.06844 D12 3.07526 0.00000 0.00023 0.00006 0.00028 3.07554 D13 -1.19138 0.00000 0.00014 0.00004 0.00018 -1.19120 D14 3.08058 0.00000 0.00014 0.00008 0.00022 3.08080 D15 0.94139 0.00000 0.00014 0.00006 0.00020 0.94159 D16 2.95588 0.00000 0.00016 0.00004 0.00020 2.95608 D17 0.94466 0.00000 0.00017 0.00007 0.00024 0.94490 D18 -1.19453 0.00000 0.00017 0.00006 0.00023 -1.19431 D19 3.01430 0.00000 -0.00001 0.00002 0.00002 3.01432 D20 -1.16312 0.00000 -0.00001 0.00003 0.00001 -1.16311 D21 0.93538 0.00000 -0.00003 0.00004 0.00001 0.93539 D22 -1.14446 0.00000 0.00007 0.00001 0.00009 -1.14438 D23 0.96130 0.00000 0.00007 0.00002 0.00008 0.96138 D24 3.05980 0.00000 0.00005 0.00003 0.00009 3.05988 D25 1.00209 0.00000 0.00006 0.00003 0.00009 1.00217 D26 3.10785 0.00000 0.00005 0.00003 0.00008 3.10793 D27 -1.07684 0.00000 0.00004 0.00005 0.00009 -1.07675 D28 3.00897 0.00000 0.00028 -0.00017 0.00010 3.00907 D29 0.95215 0.00000 0.00029 -0.00017 0.00012 0.95227 D30 -1.20741 0.00000 0.00026 -0.00017 0.00009 -1.20732 D31 -1.07639 0.00000 0.00004 0.00018 0.00023 -1.07616 D32 -3.06574 0.00000 0.00009 0.00021 0.00030 -3.06544 D33 1.10963 0.00000 0.00006 0.00019 0.00025 1.10988 D34 1.05625 0.00000 0.00006 0.00017 0.00023 1.05648 D35 -0.93311 0.00000 0.00011 0.00019 0.00030 -0.93281 D36 -3.04092 0.00000 0.00007 0.00017 0.00024 -3.04067 D37 3.08421 0.00000 0.00005 0.00015 0.00019 3.08440 D38 1.09485 0.00000 0.00010 0.00017 0.00026 1.09511 D39 -1.01296 0.00000 0.00006 0.00015 0.00021 -1.01275 D40 0.82623 0.00000 -0.00076 -0.00042 -0.00119 0.82504 D41 -2.56274 0.00000 -0.00080 -0.00055 -0.00135 -2.56409 D42 3.01340 0.00000 -0.00073 -0.00041 -0.00114 3.01225 D43 -0.37557 0.00000 -0.00077 -0.00054 -0.00131 -0.37688 D44 -1.26422 0.00000 -0.00079 -0.00047 -0.00126 -1.26548 D45 1.63000 0.00000 -0.00082 -0.00060 -0.00142 1.62857 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002113 0.001800 NO RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-1.269257D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082353 -0.119576 -0.756507 2 1 0 2.416744 -1.156624 -0.721291 3 1 0 1.967382 0.176452 -1.799135 4 1 0 2.848744 0.509446 -0.304659 5 6 0 0.766309 0.049244 -0.009781 6 6 0 -0.331051 -0.753823 -0.728721 7 1 0 0.010756 -1.785998 -0.834209 8 1 0 -0.427733 -0.345518 -1.737843 9 6 0 -1.708835 -0.766778 -0.054755 10 1 0 -1.642911 -1.225007 0.933349 11 1 0 -2.347828 -1.440348 -0.644351 12 6 0 -2.371040 0.559269 0.038465 13 1 0 -2.410291 1.203193 -0.831085 14 1 0 -3.008551 0.807009 0.875340 15 1 0 -0.401408 1.584780 0.293059 16 6 0 0.927076 -0.384371 1.446783 17 1 0 0.033741 -0.151025 2.027491 18 1 0 1.112069 -1.457401 1.521196 19 1 0 1.765159 0.145902 1.897554 20 8 0 0.482344 1.445258 -0.062734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090196 0.000000 3 H 1.089919 1.772220 0.000000 4 H 1.089583 1.770875 1.766675 0.000000 5 C 1.522522 2.164325 2.158829 2.152969 0.000000 6 C 2.495508 2.777172 2.700739 3.447720 1.538177 7 H 2.659796 2.489506 2.934396 3.688315 2.149106 8 H 2.704552 3.127670 2.452097 3.676993 2.137234 9 C 3.909532 4.197220 4.176974 4.739486 2.606579 10 H 4.237356 4.384440 4.739701 4.971515 2.884016 11 H 4.624233 4.773633 4.750643 5.560706 3.509902 12 C 4.574443 5.142412 4.727074 5.231287 3.178901 13 H 4.683923 5.374111 4.599493 5.330653 3.478063 14 H 5.425752 5.986561 5.684217 5.982378 3.950596 15 H 3.189904 4.060318 3.460033 3.475212 1.952728 16 C 2.501854 2.741539 3.454380 2.749413 1.528218 17 H 3.456652 3.774353 4.299915 3.714753 2.174222 18 H 2.814100 2.611779 3.798109 3.196603 2.175643 19 H 2.686099 2.996579 3.702341 2.481141 2.155219 20 O 2.343087 3.308382 2.613483 2.556193 1.425586 6 7 8 9 10 6 C 0.000000 7 H 1.092404 0.000000 8 H 1.092881 1.756078 0.000000 9 C 1.533847 2.145542 2.156726 0.000000 10 H 2.169209 2.484670 3.063564 1.091179 0.000000 11 H 2.132094 2.391326 2.465998 1.099833 1.741384 12 C 2.544472 3.454677 2.783946 1.485128 2.124767 13 H 2.857206 3.846654 2.674183 2.230586 3.098105 14 H 3.489729 4.331565 3.849372 2.243021 2.448965 15 H 2.553046 3.578094 2.802018 2.712963 3.137867 16 C 2.540117 2.829687 3.461049 3.057594 2.752292 17 H 2.844844 3.295905 3.798490 2.784147 2.271948 18 H 2.764009 2.620839 3.772083 3.304253 2.826568 19 H 3.478637 3.777922 4.273918 4.088170 3.797897 20 O 2.437438 3.355382 2.615551 3.113588 3.555166 11 12 13 14 15 11 H 0.000000 12 C 2.113113 0.000000 13 H 2.650864 1.082725 0.000000 14 H 2.792244 1.080812 1.851151 0.000000 15 H 3.717350 2.235161 2.333435 2.782296 0.000000 16 C 4.026528 3.708287 4.341320 4.151517 2.640739 17 H 3.804335 3.200581 3.997331 3.391286 2.492113 18 H 4.081761 4.289231 5.001901 4.745966 3.613004 19 H 5.088628 4.553595 5.098795 4.926488 3.055942 20 O 4.083488 2.989485 3.002715 3.670652 0.962846 16 17 18 19 20 16 C 0.000000 17 H 1.090742 0.000000 18 H 1.091400 1.767978 0.000000 19 H 1.089389 1.761493 1.771653 0.000000 20 O 2.413290 2.668033 3.366128 2.678930 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 2.092127 -0.240241 -0.696284 2 1 0 2.417413 -1.262968 -0.504595 3 1 0 1.993997 -0.099522 -1.772616 4 1 0 2.857389 0.443482 -0.330104 5 6 0 0.767351 0.044305 -0.001968 6 6 0 -0.326594 -0.848687 -0.611753 7 1 0 0.008088 -1.887263 -0.559839 8 1 0 -0.405970 -0.592109 -1.671119 9 6 0 -1.713601 -0.754234 0.036301 10 1 0 -1.665101 -1.063089 1.081733 11 1 0 -2.349951 -1.502997 -0.457708 12 6 0 -2.366041 0.575209 -0.075548 13 1 0 -2.387970 1.084961 -1.030517 14 1 0 -3.012961 0.946854 0.706455 15 1 0 -0.391693 1.614808 0.055329 16 6 0 0.904424 -0.172125 1.504624 17 1 0 0.005126 0.149313 2.031558 18 1 0 1.079494 -1.223779 1.738133 19 1 0 1.740568 0.413318 1.885265 20 8 0 0.495697 1.419204 -0.263026 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9716995 1.7919937 1.7350872 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 333.8109862868 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 = 333.7976994749 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.99D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-15-b04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000696 -0.000032 -0.000008 Ang= -0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -311.655735345 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0063 = 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 -0.000002329 -0.000001077 -0.000001768 2 1 0.000000398 0.000000325 0.000000852 3 1 0.000000248 0.000000503 -0.000001271 4 1 0.000000347 0.000001738 0.000000619 5 6 -0.000005627 0.000030175 -0.000007955 6 6 -0.000008581 -0.000005555 0.000004515 7 1 0.000003349 0.000000366 -0.000001325 8 1 -0.000000831 -0.000000536 -0.000002638 9 6 0.000007307 0.000000149 -0.000005593 10 1 0.000000121 -0.000002084 0.000001903 11 1 -0.000002433 -0.000003016 0.000003173 12 6 -0.000000509 0.000001323 0.000003685 13 1 0.000002592 0.000000014 -0.000001654 14 1 -0.000002590 -0.000001401 -0.000001630 15 1 -0.000003807 0.000000457 -0.000005234 16 6 0.000001984 -0.000008003 0.000003556 17 1 0.000000171 0.000002411 -0.000000398 18 1 0.000001077 0.000000564 0.000000688 19 1 0.000000820 0.000001653 0.000000744 20 8 0.000008293 -0.000018008 0.000009731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030175 RMS 0.000005692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018516 RMS 0.000002630 Search for a local minimum. Step number 11 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.40D-08 DEPred=-1.27D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.33D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00115 0.00292 0.00345 0.00366 0.00517 Eigenvalues --- 0.00913 0.01188 0.03601 0.03939 0.04734 Eigenvalues --- 0.04940 0.05385 0.05462 0.05574 0.05602 Eigenvalues --- 0.05689 0.06752 0.07371 0.08822 0.09805 Eigenvalues --- 0.12475 0.13381 0.15916 0.15957 0.15980 Eigenvalues --- 0.16003 0.16015 0.16044 0.16063 0.16229 Eigenvalues --- 0.16313 0.17123 0.17949 0.23228 0.25483 Eigenvalues --- 0.28022 0.29287 0.30810 0.32890 0.33107 Eigenvalues --- 0.33846 0.33880 0.33937 0.34056 0.34072 Eigenvalues --- 0.34181 0.34209 0.34214 0.34870 0.35174 Eigenvalues --- 0.35633 0.37352 0.44163 0.53608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.63686520D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.40720 -1.82944 0.08626 0.51451 -0.17852 Iteration 1 RMS(Cart)= 0.00047224 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06017 0.00000 0.00000 0.00000 0.00000 2.06017 R2 2.05965 0.00000 0.00000 0.00001 0.00000 2.05965 R3 2.05901 0.00000 0.00000 0.00001 0.00000 2.05902 R4 2.87715 0.00000 0.00000 0.00000 0.00000 2.87715 R5 2.90673 0.00000 -0.00002 0.00002 0.00001 2.90674 R6 2.88791 0.00001 0.00002 0.00000 0.00002 2.88793 R7 2.69397 -0.00002 0.00001 -0.00004 -0.00002 2.69395 R8 2.06434 0.00000 0.00000 0.00000 0.00000 2.06435 R9 2.06525 0.00000 0.00001 0.00000 0.00001 2.06526 R10 2.89855 0.00000 -0.00004 -0.00001 -0.00005 2.89850 R11 2.06203 0.00000 0.00001 0.00001 0.00002 2.06205 R12 2.07838 0.00000 0.00001 0.00000 0.00002 2.07840 R13 2.80649 0.00000 -0.00002 0.00002 0.00000 2.80649 R14 2.04605 0.00000 0.00000 0.00001 0.00001 2.04606 R15 2.04244 0.00000 -0.00001 0.00001 0.00000 2.04244 R16 1.81951 0.00000 -0.00001 0.00001 0.00000 1.81951 R17 2.06120 0.00000 -0.00001 0.00001 0.00000 2.06120 R18 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R19 2.05865 0.00000 0.00000 0.00001 0.00000 2.05865 A1 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A2 1.89655 0.00000 -0.00001 0.00000 -0.00001 1.89654 A3 1.93346 0.00000 0.00000 0.00000 0.00000 1.93346 A4 1.89031 0.00000 0.00000 0.00000 0.00000 1.89031 A5 1.92610 0.00000 0.00000 0.00001 0.00001 1.92611 A6 1.91834 0.00000 0.00000 -0.00001 -0.00001 1.91833 A7 1.90661 0.00000 0.00000 -0.00001 -0.00001 1.90660 A8 1.92310 0.00000 0.00001 -0.00003 -0.00002 1.92309 A9 1.83645 0.00000 0.00000 0.00001 0.00001 1.83646 A10 1.95239 0.00000 0.00001 -0.00003 -0.00002 1.95236 A11 1.93028 0.00000 0.00003 0.00004 0.00007 1.93035 A12 1.91156 0.00000 -0.00005 0.00003 -0.00002 1.91154 A13 1.89148 0.00000 -0.00006 0.00002 -0.00005 1.89143 A14 1.87510 0.00000 0.00005 -0.00002 0.00003 1.87513 A15 2.02625 0.00000 0.00004 -0.00003 0.00001 2.02625 A16 1.86661 0.00000 -0.00005 0.00002 -0.00003 1.86658 A17 1.89179 0.00000 0.00005 0.00001 0.00006 1.89185 A18 1.90648 0.00000 -0.00003 0.00001 -0.00003 1.90645 A19 1.92535 0.00000 0.00004 0.00001 0.00005 1.92539 A20 1.86659 0.00000 0.00006 0.00000 0.00006 1.86665 A21 2.00486 -0.00001 -0.00003 -0.00001 -0.00003 2.00483 A22 1.83730 0.00000 -0.00008 0.00000 -0.00008 1.83721 A23 1.92310 0.00000 -0.00001 0.00002 0.00001 1.92310 A24 1.89802 0.00000 0.00002 -0.00002 0.00000 1.89802 A25 2.09067 0.00000 -0.00001 0.00000 -0.00001 2.09066 A26 2.11329 0.00000 -0.00001 -0.00001 -0.00002 2.11326 A27 2.05347 0.00000 0.00000 0.00000 -0.00001 2.05346 A28 1.93968 0.00000 -0.00002 0.00000 -0.00001 1.93966 A29 1.94097 0.00000 0.00005 -0.00001 0.00003 1.94100 A30 1.91474 0.00000 0.00000 -0.00001 -0.00001 1.91473 A31 1.88900 0.00000 0.00000 0.00001 0.00001 1.88901 A32 1.88142 0.00000 -0.00002 0.00000 -0.00002 1.88140 A33 1.89648 0.00000 -0.00001 0.00001 0.00000 1.89648 A34 1.88705 0.00000 0.00002 0.00001 0.00003 1.88708 D1 -1.12624 0.00000 -0.00005 0.00004 -0.00001 -1.12625 D2 1.02520 0.00000 -0.00003 -0.00003 -0.00006 1.02514 D3 3.08422 0.00000 -0.00008 0.00000 -0.00009 3.08413 D4 0.97708 0.00000 -0.00004 0.00004 0.00000 0.97708 D5 3.12851 0.00000 -0.00002 -0.00002 -0.00005 3.12847 D6 -1.09565 0.00000 -0.00008 0.00000 -0.00007 -1.09573 D7 3.06081 0.00000 -0.00004 0.00004 0.00001 3.06082 D8 -1.07093 0.00000 -0.00002 -0.00002 -0.00004 -1.07098 D9 0.98809 0.00000 -0.00007 0.00000 -0.00007 0.98802 D10 0.94275 0.00000 0.00025 0.00004 0.00029 0.94304 D11 -1.06844 0.00000 0.00031 0.00002 0.00033 -1.06810 D12 3.07554 0.00000 0.00029 0.00005 0.00034 3.07588 D13 -1.19120 0.00000 0.00023 0.00010 0.00034 -1.19087 D14 3.08080 0.00000 0.00029 0.00009 0.00038 3.08118 D15 0.94159 0.00000 0.00027 0.00011 0.00038 0.94197 D16 2.95608 0.00000 0.00027 0.00007 0.00033 2.95641 D17 0.94490 0.00000 0.00033 0.00005 0.00037 0.94527 D18 -1.19431 0.00000 0.00031 0.00007 0.00038 -1.19393 D19 3.01432 0.00000 -0.00005 -0.00003 -0.00008 3.01424 D20 -1.16311 0.00000 -0.00003 -0.00002 -0.00005 -1.16316 D21 0.93539 0.00000 -0.00001 -0.00003 -0.00004 0.93535 D22 -1.14438 0.00000 -0.00003 -0.00009 -0.00013 -1.14450 D23 0.96138 0.00000 -0.00001 -0.00008 -0.00010 0.96129 D24 3.05988 0.00000 0.00000 -0.00009 -0.00009 3.05980 D25 1.00217 0.00000 -0.00002 -0.00005 -0.00007 1.00210 D26 3.10793 0.00000 0.00000 -0.00004 -0.00004 3.10789 D27 -1.07675 0.00000 0.00001 -0.00004 -0.00003 -1.07678 D28 3.00907 0.00000 -0.00049 0.00002 -0.00047 3.00860 D29 0.95227 0.00000 -0.00051 0.00002 -0.00049 0.95178 D30 -1.20732 0.00000 -0.00051 0.00001 -0.00049 -1.20781 D31 -1.07616 0.00000 0.00032 0.00002 0.00034 -1.07581 D32 -3.06544 0.00000 0.00036 0.00002 0.00039 -3.06506 D33 1.10988 0.00000 0.00032 0.00005 0.00037 1.11025 D34 1.05648 0.00000 0.00030 0.00004 0.00033 1.05681 D35 -0.93281 0.00000 0.00035 0.00003 0.00038 -0.93243 D36 -3.04067 0.00000 0.00030 0.00006 0.00036 -3.04031 D37 3.08440 0.00000 0.00025 0.00006 0.00032 3.08472 D38 1.09511 0.00000 0.00030 0.00006 0.00036 1.09548 D39 -1.01275 0.00000 0.00026 0.00009 0.00034 -1.01240 D40 0.82504 0.00000 -0.00079 -0.00023 -0.00102 0.82402 D41 -2.56409 0.00000 -0.00093 -0.00029 -0.00122 -2.56531 D42 3.01225 0.00000 -0.00077 -0.00021 -0.00097 3.01128 D43 -0.37688 0.00000 -0.00091 -0.00027 -0.00117 -0.37805 D44 -1.26548 0.00000 -0.00086 -0.00021 -0.00107 -1.26655 D45 1.62857 0.00000 -0.00100 -0.00027 -0.00127 1.62731 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002103 0.001800 NO RMS Displacement 0.000472 0.001200 YES Predicted change in Energy=-5.240522D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082242 -0.119405 -0.756627 2 1 0 2.416723 -1.156433 -0.721599 3 1 0 1.967073 0.176752 -1.799197 4 1 0 2.848663 0.509614 -0.304822 5 6 0 0.766317 0.049218 -0.009645 6 6 0 -0.331097 -0.753845 -0.728511 7 1 0 0.010698 -1.786036 -0.833907 8 1 0 -0.427765 -0.345655 -1.737687 9 6 0 -1.708869 -0.766632 -0.054580 10 1 0 -1.642978 -1.224447 0.933731 11 1 0 -2.347836 -1.440525 -0.643850 12 6 0 -2.371159 0.559415 0.038028 13 1 0 -2.409590 1.203336 -0.831565 14 1 0 -3.009594 0.807061 0.874227 15 1 0 -0.401577 1.584611 0.293310 16 6 0 0.927381 -0.384653 1.446823 17 1 0 0.034167 -0.151381 2.027745 18 1 0 1.112399 -1.457693 1.521047 19 1 0 1.765549 0.145562 1.897511 20 8 0 0.482282 1.445219 -0.062265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090198 0.000000 3 H 1.089920 1.772225 0.000000 4 H 1.089584 1.770872 1.766679 0.000000 5 C 1.522522 2.164327 2.158837 2.152965 0.000000 6 C 2.495498 2.777164 2.700735 3.447712 1.538180 7 H 2.659872 2.489572 2.934574 3.688358 2.149075 8 H 2.704404 3.127444 2.451926 3.676896 2.137262 9 C 3.909513 4.197304 4.176866 4.739464 2.606564 10 H 4.237416 4.384737 4.739697 4.971501 2.883901 11 H 4.624248 4.773654 4.750669 5.560718 3.509915 12 C 4.574391 5.142469 4.726742 5.231307 3.179046 13 H 4.683141 5.373444 4.598409 5.329909 3.477633 14 H 5.426308 5.987227 5.684339 5.983127 3.951337 15 H 3.189889 4.060317 3.459936 3.475261 1.952740 16 C 2.501850 2.741503 3.454386 2.749417 1.528229 17 H 3.456640 3.774334 4.299916 3.714723 2.174222 18 H 2.814144 2.611796 3.798144 3.196670 2.175676 19 H 2.686065 2.996491 3.702328 2.481116 2.155223 20 O 2.343087 3.308379 2.613531 2.556159 1.425575 6 7 8 9 10 6 C 0.000000 7 H 1.092406 0.000000 8 H 1.092887 1.756066 0.000000 9 C 1.533819 2.145564 2.156687 0.000000 10 H 2.169227 2.484869 3.063576 1.091190 0.000000 11 H 2.132119 2.391273 2.466150 1.099842 1.741343 12 C 2.544423 3.454658 2.783721 1.485129 2.124781 13 H 2.856800 3.846316 2.673586 2.230581 3.098079 14 H 3.489920 4.331748 3.849246 2.243007 2.449124 15 H 2.552932 3.577968 2.802064 2.712634 3.137201 16 C 2.540108 2.829472 3.461076 3.057766 2.752320 17 H 2.844877 3.295709 3.798632 2.784382 2.271817 18 H 2.763982 2.620565 3.772013 3.304500 2.826915 19 H 3.478627 3.777726 4.273942 4.088316 3.797875 20 O 2.437489 3.355418 2.615809 3.113436 3.554695 11 12 13 14 15 11 H 0.000000 12 C 2.113117 0.000000 13 H 2.651236 1.082729 0.000000 14 H 2.791796 1.080812 1.851152 0.000000 15 H 3.717210 2.235051 2.332988 2.782769 0.000000 16 C 4.026516 3.708954 4.341444 4.153050 2.640970 17 H 3.804373 3.201530 3.997856 3.393184 2.492349 18 H 4.081704 4.289901 5.002026 4.747454 3.613181 19 H 5.088627 4.554262 5.098874 4.928152 3.056265 20 O 4.083544 2.989454 3.002208 3.671166 0.962845 16 17 18 19 20 16 C 0.000000 17 H 1.090742 0.000000 18 H 1.091400 1.767987 0.000000 19 H 1.089391 1.761482 1.771653 0.000000 20 O 2.413274 2.667972 3.366128 2.678918 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 2.091952 -0.238409 -0.697291 2 1 0 2.417397 -1.261569 -0.508190 3 1 0 1.993488 -0.095074 -1.773249 4 1 0 2.857261 0.444490 -0.329670 5 6 0 0.767363 0.044320 -0.001876 6 6 0 -0.326674 -0.847294 -0.613516 7 1 0 0.008045 -1.885975 -0.563946 8 1 0 -0.406176 -0.588398 -1.672314 9 6 0 -1.713592 -0.754234 0.034865 10 1 0 -1.664986 -1.065057 1.079720 11 1 0 -2.349952 -1.502155 -0.460424 12 6 0 -2.366178 0.575349 -0.074445 13 1 0 -2.387423 1.087287 -1.028264 14 1 0 -3.013934 0.944977 0.707823 15 1 0 -0.391920 1.614515 0.059315 16 6 0 0.904925 -0.175847 1.504141 17 1 0 0.005794 0.144293 2.032149 18 1 0 1.080094 -1.228067 1.735017 19 1 0 1.741175 0.408681 1.885958 20 8 0 0.495545 1.419842 -0.259399 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9717489 1.7919269 1.7350198 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 333.8097724642 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 = 333.7964861517 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.99D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-15-b04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001182 -0.000056 -0.000018 Ang= -0.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -311.655735351 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0063 = 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 -0.000000036 -0.000001039 -0.000000479 2 1 -0.000000037 0.000001145 0.000000085 3 1 0.000000173 0.000000580 -0.000000359 4 1 -0.000000088 0.000001423 -0.000000166 5 6 -0.000001242 0.000021166 -0.000002019 6 6 -0.000003684 -0.000004043 -0.000001963 7 1 0.000001075 0.000001649 0.000000772 8 1 -0.000000601 -0.000000139 -0.000000267 9 6 0.000001670 -0.000003351 -0.000000290 10 1 0.000000254 0.000000369 -0.000000605 11 1 -0.000000964 -0.000000083 0.000000928 12 6 -0.000000524 0.000000720 0.000001295 13 1 0.000000055 -0.000001600 -0.000000263 14 1 -0.000000738 -0.000001298 -0.000000415 15 1 -0.000003830 0.000000093 -0.000000928 16 6 0.000000864 -0.000004088 0.000003757 17 1 0.000001091 0.000001141 -0.000000055 18 1 0.000000564 0.000001457 -0.000000993 19 1 0.000000070 0.000001161 0.000000428 20 8 0.000005929 -0.000015264 0.000001536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021166 RMS 0.000003756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015570 RMS 0.000001828 Search for a local minimum. Step number 12 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -5.93D-09 DEPred=-5.24D-09 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.26D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00111 0.00295 0.00299 0.00346 0.00517 Eigenvalues --- 0.00854 0.01182 0.03575 0.03915 0.04761 Eigenvalues --- 0.04839 0.05393 0.05450 0.05563 0.05582 Eigenvalues --- 0.05690 0.06701 0.07422 0.08787 0.09773 Eigenvalues --- 0.12416 0.13366 0.15504 0.15957 0.15999 Eigenvalues --- 0.16005 0.16019 0.16053 0.16096 0.16301 Eigenvalues --- 0.16377 0.17004 0.18012 0.23168 0.25095 Eigenvalues --- 0.27593 0.29017 0.30690 0.32896 0.33059 Eigenvalues --- 0.33842 0.33895 0.33931 0.34071 0.34102 Eigenvalues --- 0.34181 0.34205 0.34210 0.34836 0.35158 Eigenvalues --- 0.35490 0.37544 0.41351 0.54614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.02738267D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.44056 -0.54697 -0.05042 0.18336 -0.02653 Iteration 1 RMS(Cart)= 0.00014542 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 2.06017 0.00000 0.00000 0.00000 0.00000 2.06017 R2 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 R3 2.05902 0.00000 0.00000 0.00000 0.00000 2.05902 R4 2.87715 0.00000 0.00000 0.00001 0.00001 2.87715 R5 2.90674 0.00001 0.00001 0.00001 0.00002 2.90676 R6 2.88793 0.00000 0.00002 0.00000 0.00002 2.88796 R7 2.69395 -0.00002 -0.00004 -0.00002 -0.00006 2.69389 R8 2.06435 0.00000 0.00000 0.00000 -0.00001 2.06434 R9 2.06526 0.00000 0.00000 0.00000 0.00000 2.06526 R10 2.89850 0.00000 -0.00001 0.00000 -0.00001 2.89849 R11 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R12 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 R13 2.80649 0.00000 0.00000 0.00000 0.00000 2.80649 R14 2.04606 0.00000 0.00000 0.00000 0.00000 2.04606 R15 2.04244 0.00000 0.00000 0.00000 0.00000 2.04244 R16 1.81951 0.00000 0.00000 0.00000 0.00001 1.81952 R17 2.06120 0.00000 0.00000 0.00000 0.00000 2.06120 R18 2.06245 0.00000 0.00000 0.00000 0.00000 2.06244 R19 2.05865 0.00000 0.00000 0.00000 0.00000 2.05865 A1 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A2 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A3 1.93346 0.00000 0.00000 0.00000 0.00000 1.93346 A4 1.89031 0.00000 0.00000 0.00000 0.00000 1.89031 A5 1.92611 0.00000 0.00001 0.00000 0.00001 1.92612 A6 1.91833 0.00000 -0.00001 0.00000 0.00000 1.91833 A7 1.90660 0.00000 -0.00001 0.00000 -0.00001 1.90659 A8 1.92309 0.00000 -0.00001 0.00000 -0.00002 1.92307 A9 1.83646 0.00000 0.00001 0.00000 0.00002 1.83648 A10 1.95236 0.00000 -0.00002 0.00000 -0.00002 1.95234 A11 1.93035 0.00000 0.00003 -0.00001 0.00002 1.93037 A12 1.91154 0.00000 0.00000 0.00000 0.00001 1.91155 A13 1.89143 0.00000 -0.00002 -0.00001 -0.00003 1.89141 A14 1.87513 0.00000 0.00001 0.00000 0.00001 1.87515 A15 2.02625 0.00000 0.00000 0.00000 0.00000 2.02625 A16 1.86658 0.00000 -0.00001 0.00001 0.00000 1.86658 A17 1.89185 0.00000 0.00003 0.00000 0.00002 1.89187 A18 1.90645 0.00000 -0.00001 0.00000 -0.00001 1.90644 A19 1.92539 0.00000 0.00001 0.00000 0.00002 1.92541 A20 1.86665 0.00000 0.00002 0.00001 0.00003 1.86667 A21 2.00483 0.00000 -0.00002 0.00000 -0.00002 2.00481 A22 1.83721 0.00000 -0.00002 0.00001 -0.00001 1.83720 A23 1.92310 0.00000 0.00001 -0.00001 0.00000 1.92310 A24 1.89802 0.00000 -0.00001 -0.00001 -0.00001 1.89801 A25 2.09066 0.00000 -0.00002 0.00000 -0.00002 2.09064 A26 2.11326 0.00000 0.00001 -0.00001 0.00000 2.11326 A27 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A28 1.93966 0.00000 -0.00001 0.00001 0.00000 1.93966 A29 1.94100 0.00000 0.00001 -0.00001 0.00000 1.94100 A30 1.91473 0.00000 0.00000 0.00000 0.00000 1.91472 A31 1.88901 0.00000 0.00001 0.00000 0.00001 1.88903 A32 1.88140 0.00000 -0.00001 0.00000 -0.00001 1.88138 A33 1.89648 0.00000 0.00000 0.00000 0.00000 1.89648 A34 1.88708 0.00000 0.00001 0.00000 0.00001 1.88709 D1 -1.12625 0.00000 -0.00003 0.00001 -0.00002 -1.12627 D2 1.02514 0.00000 -0.00008 0.00002 -0.00006 1.02508 D3 3.08413 0.00000 -0.00007 0.00002 -0.00005 3.08408 D4 0.97708 0.00000 -0.00002 0.00001 -0.00001 0.97707 D5 3.12847 0.00000 -0.00007 0.00002 -0.00005 3.12842 D6 -1.09573 0.00000 -0.00006 0.00002 -0.00004 -1.09577 D7 3.06082 0.00000 -0.00002 0.00001 -0.00001 3.06081 D8 -1.07098 0.00000 -0.00007 0.00002 -0.00005 -1.07103 D9 0.98802 0.00000 -0.00006 0.00002 -0.00004 0.98798 D10 0.94304 0.00000 0.00007 0.00003 0.00010 0.94313 D11 -1.06810 0.00000 0.00008 0.00003 0.00010 -1.06800 D12 3.07588 0.00000 0.00008 0.00002 0.00011 3.07598 D13 -1.19087 0.00000 0.00011 0.00003 0.00013 -1.19074 D14 3.08118 0.00000 0.00012 0.00002 0.00014 3.08132 D15 0.94197 0.00000 0.00012 0.00002 0.00014 0.94212 D16 2.95641 0.00000 0.00009 0.00003 0.00012 2.95654 D17 0.94527 0.00000 0.00010 0.00003 0.00013 0.94540 D18 -1.19393 0.00000 0.00011 0.00002 0.00013 -1.19380 D19 3.01424 0.00000 -0.00002 -0.00003 -0.00005 3.01419 D20 -1.16316 0.00000 -0.00001 -0.00002 -0.00003 -1.16319 D21 0.93535 0.00000 0.00000 -0.00003 -0.00003 0.93532 D22 -1.14450 0.00000 -0.00006 -0.00002 -0.00008 -1.14458 D23 0.96129 0.00000 -0.00005 -0.00002 -0.00007 0.96122 D24 3.05980 0.00000 -0.00004 -0.00002 -0.00006 3.05973 D25 1.00210 0.00000 -0.00003 -0.00003 -0.00006 1.00204 D26 3.10789 0.00000 -0.00002 -0.00003 -0.00005 3.10785 D27 -1.07678 0.00000 -0.00001 -0.00003 -0.00005 -1.07683 D28 3.00860 0.00000 -0.00027 0.00001 -0.00027 3.00834 D29 0.95178 0.00000 -0.00028 0.00001 -0.00028 0.95151 D30 -1.20781 0.00000 -0.00028 0.00001 -0.00027 -1.20809 D31 -1.07581 0.00000 0.00011 0.00000 0.00011 -1.07570 D32 -3.06506 0.00000 0.00011 -0.00001 0.00010 -3.06496 D33 1.11025 0.00000 0.00012 -0.00001 0.00011 1.11036 D34 1.05681 0.00000 0.00011 -0.00001 0.00009 1.05690 D35 -0.93243 0.00000 0.00011 -0.00002 0.00009 -0.93235 D36 -3.04031 0.00000 0.00011 -0.00002 0.00010 -3.04022 D37 3.08472 0.00000 0.00010 0.00000 0.00010 3.08482 D38 1.09548 0.00000 0.00011 -0.00002 0.00009 1.09557 D39 -1.01240 0.00000 0.00011 -0.00001 0.00010 -1.01230 D40 0.82402 0.00000 -0.00017 -0.00002 -0.00019 0.82384 D41 -2.56531 0.00000 -0.00022 -0.00006 -0.00028 -2.56559 D42 3.01128 0.00000 -0.00016 -0.00002 -0.00018 3.01110 D43 -0.37805 0.00000 -0.00021 -0.00006 -0.00027 -0.37832 D44 -1.26655 0.00000 -0.00018 -0.00002 -0.00020 -1.26675 D45 1.62731 0.00000 -0.00023 -0.00006 -0.00029 1.62701 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000588 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-1.205847D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5225 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5382 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5282 -DE/DX = 0.0 ! ! R7 R(5,20) 1.4256 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0924 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0929 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5338 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0912 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0998 -DE/DX = 0.0 ! ! R13 R(9,12) 1.4851 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0827 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0808 -DE/DX = 0.0 ! ! R16 R(15,20) 0.9628 -DE/DX = 0.0 ! ! R17 R(16,17) 1.0907 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0914 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0894 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7612 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6637 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.7789 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3067 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.358 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.9123 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.24 -DE/DX = 0.0 ! ! A8 A(1,5,16) 110.1848 -DE/DX = 0.0 ! ! A9 A(1,5,20) 105.2215 -DE/DX = 0.0 ! ! A10 A(6,5,16) 111.862 -DE/DX = 0.0 ! ! A11 A(6,5,20) 110.6008 -DE/DX = 0.0 ! ! A12 A(16,5,20) 109.5234 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.3712 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.4372 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.0958 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.9474 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.395 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.2316 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.317 -DE/DX = 0.0 ! ! A20 A(6,9,11) 106.9511 -DE/DX = 0.0 ! ! A21 A(6,9,12) 114.8683 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.2645 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.1858 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.7486 -DE/DX = 0.0 ! ! A25 A(9,12,13) 119.786 -DE/DX = 0.0 ! ! A26 A(9,12,14) 121.0811 -DE/DX = 0.0 ! ! A27 A(13,12,14) 117.6548 -DE/DX = 0.0 ! ! A28 A(5,16,17) 111.1346 -DE/DX = 0.0 ! ! A29 A(5,16,18) 111.2113 -DE/DX = 0.0 ! ! A30 A(5,16,19) 109.7057 -DE/DX = 0.0 ! ! A31 A(17,16,18) 108.2324 -DE/DX = 0.0 ! ! A32 A(17,16,19) 107.7962 -DE/DX = 0.0 ! ! A33 A(18,16,19) 108.6602 -DE/DX = 0.0 ! ! A34 A(5,20,15) 108.1216 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -64.5293 -DE/DX = 0.0 ! ! D2 D(2,1,5,16) 58.7361 -DE/DX = 0.0 ! ! D3 D(2,1,5,20) 176.7077 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 55.9824 -DE/DX = 0.0 ! ! D5 D(3,1,5,16) 179.2478 -DE/DX = 0.0 ! ! D6 D(3,1,5,20) -62.7805 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 175.3721 -DE/DX = 0.0 ! ! D8 D(4,1,5,16) -61.3625 -DE/DX = 0.0 ! ! D9 D(4,1,5,20) 56.6092 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 54.032 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -61.1979 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) 176.2349 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) -68.2317 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) 176.5384 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) 53.9712 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) 169.3901 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) 54.1602 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) -68.407 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 172.703 -DE/DX = 0.0 ! ! D20 D(1,5,16,18) -66.6441 -DE/DX = 0.0 ! ! D21 D(1,5,16,19) 53.5917 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) -65.5752 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) 55.0777 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) 175.3135 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) 57.4163 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 178.0692 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -61.695 -DE/DX = 0.0 ! ! D28 D(1,5,20,15) 172.3803 -DE/DX = 0.0 ! ! D29 D(6,5,20,15) 54.5331 -DE/DX = 0.0 ! ! D30 D(16,5,20,15) -69.2025 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -61.6396 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -175.6149 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 63.6125 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 60.5507 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -53.4245 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -174.1971 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 176.7414 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 62.7662 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) -58.0064 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 47.2132 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -146.9812 -DE/DX = 0.0 ! ! D42 D(10,9,12,13) 172.5337 -DE/DX = 0.0 ! ! D43 D(10,9,12,14) -21.6607 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -72.5679 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 93.2377 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082242 -0.119405 -0.756627 2 1 0 2.416723 -1.156433 -0.721599 3 1 0 1.967073 0.176752 -1.799197 4 1 0 2.848663 0.509614 -0.304822 5 6 0 0.766317 0.049218 -0.009645 6 6 0 -0.331097 -0.753845 -0.728511 7 1 0 0.010698 -1.786036 -0.833907 8 1 0 -0.427765 -0.345655 -1.737687 9 6 0 -1.708869 -0.766632 -0.054580 10 1 0 -1.642978 -1.224447 0.933731 11 1 0 -2.347836 -1.440525 -0.643850 12 6 0 -2.371159 0.559415 0.038028 13 1 0 -2.409590 1.203336 -0.831565 14 1 0 -3.009594 0.807061 0.874227 15 1 0 -0.401577 1.584611 0.293310 16 6 0 0.927381 -0.384653 1.446823 17 1 0 0.034167 -0.151381 2.027745 18 1 0 1.112399 -1.457693 1.521047 19 1 0 1.765549 0.145562 1.897511 20 8 0 0.482282 1.445219 -0.062265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090198 0.000000 3 H 1.089920 1.772225 0.000000 4 H 1.089584 1.770872 1.766679 0.000000 5 C 1.522522 2.164327 2.158837 2.152965 0.000000 6 C 2.495498 2.777164 2.700735 3.447712 1.538180 7 H 2.659872 2.489572 2.934574 3.688358 2.149075 8 H 2.704404 3.127444 2.451926 3.676896 2.137262 9 C 3.909513 4.197304 4.176866 4.739464 2.606564 10 H 4.237416 4.384737 4.739697 4.971501 2.883901 11 H 4.624248 4.773654 4.750669 5.560718 3.509915 12 C 4.574391 5.142469 4.726742 5.231307 3.179046 13 H 4.683141 5.373444 4.598409 5.329909 3.477633 14 H 5.426308 5.987227 5.684339 5.983127 3.951337 15 H 3.189889 4.060317 3.459936 3.475261 1.952740 16 C 2.501850 2.741503 3.454386 2.749417 1.528229 17 H 3.456640 3.774334 4.299916 3.714723 2.174222 18 H 2.814144 2.611796 3.798144 3.196670 2.175676 19 H 2.686065 2.996491 3.702328 2.481116 2.155223 20 O 2.343087 3.308379 2.613531 2.556159 1.425575 6 7 8 9 10 6 C 0.000000 7 H 1.092406 0.000000 8 H 1.092887 1.756066 0.000000 9 C 1.533819 2.145564 2.156687 0.000000 10 H 2.169227 2.484869 3.063576 1.091190 0.000000 11 H 2.132119 2.391273 2.466150 1.099842 1.741343 12 C 2.544423 3.454658 2.783721 1.485129 2.124781 13 H 2.856800 3.846316 2.673586 2.230581 3.098079 14 H 3.489920 4.331748 3.849246 2.243007 2.449124 15 H 2.552932 3.577968 2.802064 2.712634 3.137201 16 C 2.540108 2.829472 3.461076 3.057766 2.752320 17 H 2.844877 3.295709 3.798632 2.784382 2.271817 18 H 2.763982 2.620565 3.772013 3.304500 2.826915 19 H 3.478627 3.777726 4.273942 4.088316 3.797875 20 O 2.437489 3.355418 2.615809 3.113436 3.554695 11 12 13 14 15 11 H 0.000000 12 C 2.113117 0.000000 13 H 2.651236 1.082729 0.000000 14 H 2.791796 1.080812 1.851152 0.000000 15 H 3.717210 2.235051 2.332988 2.782769 0.000000 16 C 4.026516 3.708954 4.341444 4.153050 2.640970 17 H 3.804373 3.201530 3.997856 3.393184 2.492349 18 H 4.081704 4.289901 5.002026 4.747454 3.613181 19 H 5.088627 4.554262 5.098874 4.928152 3.056265 20 O 4.083544 2.989454 3.002208 3.671166 0.962845 16 17 18 19 20 16 C 0.000000 17 H 1.090742 0.000000 18 H 1.091400 1.767987 0.000000 19 H 1.089391 1.761482 1.771653 0.000000 20 O 2.413274 2.667972 3.366128 2.678918 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 2.091952 -0.238409 -0.697291 2 1 0 2.417397 -1.261569 -0.508190 3 1 0 1.993488 -0.095074 -1.773249 4 1 0 2.857261 0.444490 -0.329670 5 6 0 0.767363 0.044320 -0.001876 6 6 0 -0.326674 -0.847294 -0.613516 7 1 0 0.008045 -1.885975 -0.563946 8 1 0 -0.406176 -0.588398 -1.672314 9 6 0 -1.713592 -0.754234 0.034865 10 1 0 -1.664986 -1.065057 1.079720 11 1 0 -2.349952 -1.502155 -0.460424 12 6 0 -2.366178 0.575349 -0.074445 13 1 0 -2.387423 1.087287 -1.028264 14 1 0 -3.013934 0.944977 0.707823 15 1 0 -0.391920 1.614515 0.059315 16 6 0 0.904925 -0.175847 1.504141 17 1 0 0.005794 0.144293 2.032149 18 1 0 1.080094 -1.228067 1.735017 19 1 0 1.741175 0.408681 1.885958 20 8 0 0.495545 1.419842 -0.259399 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9717489 1.7919269 1.7350198 ********************************************************************** 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.23931 -10.33995 -10.30078 -10.29438 -10.28340 Alpha occ. eigenvalues -- -10.27009 -10.26639 -1.11938 -0.91080 -0.86910 Alpha occ. eigenvalues -- -0.78920 -0.78039 -0.69702 -0.65643 -0.58945 Alpha occ. eigenvalues -- -0.55653 -0.54802 -0.52734 -0.50362 -0.49790 Alpha occ. eigenvalues -- -0.46748 -0.46390 -0.45836 -0.44170 -0.43008 Alpha occ. eigenvalues -- -0.41897 -0.39948 -0.35217 -0.29403 Alpha virt. eigenvalues -- 0.02842 0.03652 0.03793 0.03999 0.05331 Alpha virt. eigenvalues -- 0.05580 0.05675 0.05861 0.06204 0.07590 Alpha virt. eigenvalues -- 0.07978 0.08171 0.08412 0.10616 0.11235 Alpha virt. eigenvalues -- 0.11506 0.11923 0.12146 0.12283 0.12903 Alpha virt. eigenvalues -- 0.13494 0.13738 0.14041 0.14485 0.14701 Alpha virt. eigenvalues -- 0.14961 0.15394 0.15853 0.16312 0.16871 Alpha virt. eigenvalues -- 0.17448 0.17607 0.18757 0.19316 0.20018 Alpha virt. eigenvalues -- 0.20674 0.21913 0.22406 0.23027 0.23514 Alpha virt. eigenvalues -- 0.23867 0.24413 0.25240 0.26098 0.26356 Alpha virt. eigenvalues -- 0.26881 0.27193 0.27427 0.27802 0.28745 Alpha virt. eigenvalues -- 0.29647 0.30181 0.30664 0.30851 0.31598 Alpha virt. eigenvalues -- 0.31950 0.32136 0.33104 0.33360 0.33775 Alpha virt. eigenvalues -- 0.34234 0.34970 0.35650 0.35885 0.36809 Alpha virt. eigenvalues -- 0.37064 0.37273 0.37952 0.38362 0.38594 Alpha virt. eigenvalues -- 0.39752 0.39942 0.40120 0.40404 0.40715 Alpha virt. eigenvalues -- 0.41210 0.41560 0.41993 0.42802 0.42975 Alpha virt. eigenvalues -- 0.43541 0.43658 0.44314 0.44817 0.45341 Alpha virt. eigenvalues -- 0.45717 0.46133 0.46170 0.46945 0.47585 Alpha virt. eigenvalues -- 0.47923 0.48058 0.48953 0.49020 0.49470 Alpha virt. eigenvalues -- 0.50553 0.51913 0.52052 0.53049 0.53656 Alpha virt. eigenvalues -- 0.53995 0.54345 0.54589 0.55163 0.55513 Alpha virt. eigenvalues -- 0.56163 0.57148 0.57353 0.57775 0.58652 Alpha virt. eigenvalues -- 0.59114 0.59863 0.60168 0.60777 0.60956 Alpha virt. eigenvalues -- 0.61775 0.61880 0.62806 0.63350 0.64317 Alpha virt. eigenvalues -- 0.65251 0.65860 0.66437 0.67159 0.67812 Alpha virt. eigenvalues -- 0.68861 0.70105 0.70882 0.71655 0.72088 Alpha virt. eigenvalues -- 0.73343 0.74064 0.74442 0.75410 0.75660 Alpha virt. eigenvalues -- 0.76570 0.77368 0.77659 0.78192 0.79106 Alpha virt. eigenvalues -- 0.80172 0.80707 0.80852 0.81907 0.82143 Alpha virt. eigenvalues -- 0.82880 0.83510 0.84055 0.85087 0.85854 Alpha virt. eigenvalues -- 0.86361 0.86891 0.87324 0.88201 0.89098 Alpha virt. eigenvalues -- 0.89687 0.90353 0.90582 0.91418 0.92042 Alpha virt. eigenvalues -- 0.92375 0.92791 0.93812 0.94162 0.94918 Alpha virt. eigenvalues -- 0.95350 0.96036 0.96422 0.96864 0.98124 Alpha virt. eigenvalues -- 0.99253 0.99576 1.00076 1.00662 1.01423 Alpha virt. eigenvalues -- 1.02219 1.03133 1.03515 1.04095 1.05128 Alpha virt. eigenvalues -- 1.05719 1.06898 1.07351 1.07862 1.08897 Alpha virt. eigenvalues -- 1.09366 1.11059 1.11874 1.12519 1.12650 Alpha virt. eigenvalues -- 1.13268 1.13864 1.14107 1.15729 1.15850 Alpha virt. eigenvalues -- 1.16455 1.17738 1.18532 1.19203 1.19502 Alpha virt. eigenvalues -- 1.20033 1.20280 1.21550 1.21812 1.22420 Alpha virt. eigenvalues -- 1.23432 1.24216 1.24700 1.25600 1.26277 Alpha virt. eigenvalues -- 1.27579 1.27737 1.29035 1.29834 1.30665 Alpha virt. eigenvalues -- 1.31973 1.33317 1.34076 1.35859 1.36049 Alpha virt. eigenvalues -- 1.36637 1.36967 1.37881 1.38920 1.39594 Alpha virt. eigenvalues -- 1.40000 1.40786 1.41367 1.41894 1.43961 Alpha virt. eigenvalues -- 1.44560 1.45566 1.46006 1.46616 1.46959 Alpha virt. eigenvalues -- 1.47953 1.49273 1.50165 1.50867 1.51311 Alpha virt. eigenvalues -- 1.51790 1.52329 1.53115 1.54407 1.55060 Alpha virt. eigenvalues -- 1.56225 1.56953 1.57520 1.57985 1.58736 Alpha virt. eigenvalues -- 1.59380 1.59659 1.59842 1.61747 1.62276 Alpha virt. eigenvalues -- 1.62911 1.63229 1.64239 1.64574 1.65067 Alpha virt. eigenvalues -- 1.66455 1.67272 1.67324 1.67861 1.68112 Alpha virt. eigenvalues -- 1.69839 1.70432 1.71145 1.72165 1.73227 Alpha virt. eigenvalues -- 1.74087 1.74982 1.75044 1.76630 1.77021 Alpha virt. eigenvalues -- 1.77346 1.78281 1.78856 1.79093 1.80174 Alpha virt. eigenvalues -- 1.81295 1.82261 1.82768 1.83511 1.84774 Alpha virt. eigenvalues -- 1.84878 1.86390 1.88060 1.88610 1.89822 Alpha virt. eigenvalues -- 1.90435 1.90858 1.91729 1.92526 1.93132 Alpha virt. eigenvalues -- 1.94949 1.97029 1.97386 1.98641 1.99976 Alpha virt. eigenvalues -- 2.00744 2.01414 2.02646 2.03380 2.04108 Alpha virt. eigenvalues -- 2.04488 2.06001 2.07358 2.08634 2.09372 Alpha virt. eigenvalues -- 2.10756 2.12591 2.13161 2.14415 2.15049 Alpha virt. eigenvalues -- 2.16031 2.17495 2.18784 2.19494 2.20294 Alpha virt. eigenvalues -- 2.20891 2.21722 2.22990 2.24012 2.25983 Alpha virt. eigenvalues -- 2.27067 2.28167 2.29623 2.30197 2.31412 Alpha virt. eigenvalues -- 2.34244 2.34704 2.36152 2.37924 2.38770 Alpha virt. eigenvalues -- 2.38934 2.41768 2.43691 2.44839 2.46759 Alpha virt. eigenvalues -- 2.48141 2.51130 2.54192 2.55923 2.56400 Alpha virt. eigenvalues -- 2.63722 2.65276 2.66177 2.69413 2.70778 Alpha virt. eigenvalues -- 2.73665 2.74650 2.83824 2.87430 2.90223 Alpha virt. eigenvalues -- 2.90561 2.91936 2.95315 2.97830 3.02448 Alpha virt. eigenvalues -- 3.04234 3.04612 3.07063 3.10135 3.11286 Alpha virt. eigenvalues -- 3.13528 3.16542 3.18308 3.21203 3.22769 Alpha virt. eigenvalues -- 3.27108 3.28825 3.30523 3.31511 3.32499 Alpha virt. eigenvalues -- 3.32749 3.35493 3.35873 3.37053 3.39209 Alpha virt. eigenvalues -- 3.40041 3.41262 3.43778 3.45793 3.46601 Alpha virt. eigenvalues -- 3.47779 3.48262 3.49293 3.49684 3.50728 Alpha virt. eigenvalues -- 3.53662 3.54228 3.55370 3.55917 3.57559 Alpha virt. eigenvalues -- 3.58426 3.59915 3.60209 3.60973 3.63767 Alpha virt. eigenvalues -- 3.63979 3.65154 3.65633 3.66531 3.67191 Alpha virt. eigenvalues -- 3.68193 3.68819 3.69664 3.70379 3.71737 Alpha virt. eigenvalues -- 3.72190 3.73740 3.75749 3.77369 3.78206 Alpha virt. eigenvalues -- 3.78769 3.79121 3.81348 3.81679 3.82701 Alpha virt. eigenvalues -- 3.84169 3.84852 3.85379 3.87631 3.89617 Alpha virt. eigenvalues -- 3.90331 3.91530 3.92090 3.93230 3.95406 Alpha virt. eigenvalues -- 3.97492 3.98589 3.99547 4.00863 4.01695 Alpha virt. eigenvalues -- 4.02475 4.04534 4.04720 4.05988 4.07192 Alpha virt. eigenvalues -- 4.09377 4.09978 4.10548 4.11215 4.11555 Alpha virt. eigenvalues -- 4.13824 4.14767 4.15673 4.18163 4.19615 Alpha virt. eigenvalues -- 4.21795 4.23414 4.23746 4.27088 4.28631 Alpha virt. eigenvalues -- 4.30190 4.30642 4.32156 4.32483 4.33951 Alpha virt. eigenvalues -- 4.37886 4.38946 4.40723 4.41902 4.42912 Alpha virt. eigenvalues -- 4.44756 4.46328 4.47812 4.48490 4.50138 Alpha virt. eigenvalues -- 4.51403 4.53397 4.54471 4.55860 4.57397 Alpha virt. eigenvalues -- 4.58235 4.60701 4.61757 4.63107 4.65570 Alpha virt. eigenvalues -- 4.65722 4.67051 4.68939 4.69801 4.70291 Alpha virt. eigenvalues -- 4.72903 4.74294 4.75712 4.77076 4.78500 Alpha virt. eigenvalues -- 4.79052 4.80595 4.83144 4.83918 4.85915 Alpha virt. eigenvalues -- 4.87719 4.91286 4.91665 4.94192 4.95449 Alpha virt. eigenvalues -- 4.95579 4.98733 4.98857 5.00359 5.01070 Alpha virt. eigenvalues -- 5.02058 5.05080 5.07452 5.08401 5.10119 Alpha virt. eigenvalues -- 5.12572 5.12940 5.14510 5.16167 5.17356 Alpha virt. eigenvalues -- 5.17985 5.19085 5.19767 5.21569 5.22901 Alpha virt. eigenvalues -- 5.23811 5.26728 5.28875 5.30543 5.31136 Alpha virt. eigenvalues -- 5.32406 5.32942 5.34054 5.36414 5.37483 Alpha virt. eigenvalues -- 5.39196 5.40763 5.42627 5.44203 5.45318 Alpha virt. eigenvalues -- 5.46876 5.48731 5.52810 5.54150 5.56843 Alpha virt. eigenvalues -- 5.58306 5.59516 5.60853 5.63737 5.65241 Alpha virt. eigenvalues -- 5.67984 5.72073 5.80396 5.83733 5.84922 Alpha virt. eigenvalues -- 5.86536 5.88366 5.91008 5.92833 5.96012 Alpha virt. eigenvalues -- 5.98992 5.99976 6.03064 6.07429 6.11412 Alpha virt. eigenvalues -- 6.12550 6.15446 6.17776 6.33690 6.39943 Alpha virt. eigenvalues -- 6.48209 6.51653 6.58124 6.61567 6.63692 Alpha virt. eigenvalues -- 6.67789 6.70097 6.72788 6.77609 6.78392 Alpha virt. eigenvalues -- 6.85624 7.09364 7.12260 7.24183 7.28120 Alpha virt. eigenvalues -- 7.38285 7.56615 7.70694 7.99757 8.34060 Alpha virt. eigenvalues -- 16.41278 16.79826 17.48311 17.70424 18.10930 Alpha virt. eigenvalues -- 18.18551 19.38387 Beta occ. eigenvalues -- -19.23843 -10.33998 -10.29504 -10.29001 -10.28288 Beta occ. eigenvalues -- -10.27008 -10.26632 -1.11720 -0.90585 -0.86064 Beta occ. eigenvalues -- -0.78846 -0.76539 -0.68100 -0.65395 -0.58685 Beta occ. eigenvalues -- -0.55166 -0.54426 -0.52386 -0.49811 -0.49047 Beta occ. eigenvalues -- -0.46502 -0.46027 -0.45514 -0.44059 -0.42646 Beta occ. eigenvalues -- -0.41699 -0.39368 -0.35000 Beta virt. eigenvalues -- -0.00398 0.03223 0.03886 0.04075 0.04296 Beta virt. eigenvalues -- 0.05554 0.05775 0.05944 0.06093 0.06637 Beta virt. eigenvalues -- 0.07760 0.08236 0.08477 0.08666 0.10945 Beta virt. eigenvalues -- 0.11509 0.11713 0.12164 0.12346 0.12850 Beta virt. eigenvalues -- 0.13052 0.13694 0.13895 0.14306 0.14701 Beta virt. eigenvalues -- 0.14946 0.15282 0.15992 0.16213 0.16631 Beta virt. eigenvalues -- 0.17042 0.17605 0.17974 0.18930 0.19585 Beta virt. eigenvalues -- 0.20194 0.20881 0.22000 0.22629 0.23178 Beta virt. eigenvalues -- 0.23654 0.24116 0.24628 0.25417 0.26382 Beta virt. eigenvalues -- 0.26637 0.27015 0.27394 0.27664 0.27943 Beta virt. eigenvalues -- 0.28942 0.29752 0.30347 0.30878 0.31059 Beta virt. eigenvalues -- 0.31696 0.32173 0.32679 0.33355 0.33948 Beta virt. eigenvalues -- 0.34078 0.34555 0.35317 0.35760 0.35987 Beta virt. eigenvalues -- 0.36925 0.37144 0.37299 0.38057 0.38502 Beta virt. eigenvalues -- 0.38680 0.39899 0.40088 0.40197 0.40648 Beta virt. eigenvalues -- 0.40903 0.41341 0.41647 0.42011 0.42955 Beta virt. eigenvalues -- 0.43146 0.43614 0.43750 0.44538 0.44849 Beta virt. eigenvalues -- 0.45449 0.45775 0.46276 0.46411 0.47254 Beta virt. eigenvalues -- 0.47663 0.48046 0.48111 0.49050 0.49327 Beta virt. eigenvalues -- 0.49524 0.50699 0.51997 0.52273 0.53141 Beta virt. eigenvalues -- 0.53853 0.54161 0.54602 0.54678 0.55270 Beta virt. eigenvalues -- 0.55622 0.56232 0.57209 0.57379 0.57769 Beta virt. eigenvalues -- 0.58642 0.59176 0.59877 0.60152 0.60817 Beta virt. eigenvalues -- 0.60998 0.61926 0.62038 0.62826 0.63418 Beta virt. eigenvalues -- 0.64329 0.65459 0.65838 0.66571 0.67236 Beta virt. eigenvalues -- 0.67972 0.68975 0.70190 0.71036 0.71711 Beta virt. eigenvalues -- 0.72411 0.73597 0.74328 0.74775 0.75512 Beta virt. eigenvalues -- 0.75892 0.76720 0.77533 0.77777 0.78247 Beta virt. eigenvalues -- 0.79274 0.80308 0.80791 0.80934 0.82094 Beta virt. eigenvalues -- 0.82212 0.82926 0.83580 0.84119 0.85190 Beta virt. eigenvalues -- 0.85936 0.86418 0.86988 0.87479 0.88266 Beta virt. eigenvalues -- 0.89136 0.89866 0.90517 0.90747 0.91502 Beta virt. eigenvalues -- 0.92214 0.92480 0.92772 0.93883 0.94251 Beta virt. eigenvalues -- 0.95062 0.95436 0.96053 0.96503 0.96955 Beta virt. eigenvalues -- 0.98175 0.99369 0.99650 1.00139 1.00731 Beta virt. eigenvalues -- 1.01496 1.02246 1.03304 1.03602 1.04238 Beta virt. eigenvalues -- 1.05396 1.05858 1.06965 1.07440 1.07984 Beta virt. eigenvalues -- 1.08953 1.09447 1.11194 1.11867 1.12530 Beta virt. eigenvalues -- 1.12702 1.13486 1.13948 1.14256 1.15819 Beta virt. eigenvalues -- 1.15863 1.16492 1.17844 1.18655 1.19307 Beta virt. eigenvalues -- 1.19702 1.20117 1.20342 1.21548 1.22062 Beta virt. eigenvalues -- 1.22502 1.23541 1.24390 1.24741 1.25669 Beta virt. eigenvalues -- 1.26492 1.27606 1.27694 1.29108 1.29838 Beta virt. eigenvalues -- 1.30723 1.32000 1.33372 1.34072 1.35936 Beta virt. eigenvalues -- 1.36092 1.36776 1.36981 1.37995 1.38951 Beta virt. eigenvalues -- 1.39641 1.40024 1.40954 1.41413 1.41909 Beta virt. eigenvalues -- 1.44145 1.44592 1.45589 1.46080 1.46819 Beta virt. eigenvalues -- 1.47117 1.47960 1.49355 1.50278 1.50946 Beta virt. eigenvalues -- 1.51445 1.51883 1.52496 1.53277 1.54500 Beta virt. eigenvalues -- 1.55256 1.56334 1.57191 1.57564 1.58150 Beta virt. eigenvalues -- 1.58907 1.59448 1.59772 1.59988 1.61969 Beta virt. eigenvalues -- 1.62437 1.62989 1.63261 1.64491 1.64686 Beta virt. eigenvalues -- 1.65137 1.66634 1.67334 1.67554 1.68010 Beta virt. eigenvalues -- 1.68191 1.69981 1.70544 1.71258 1.72483 Beta virt. eigenvalues -- 1.73285 1.74332 1.75206 1.75323 1.76869 Beta virt. eigenvalues -- 1.77035 1.77527 1.78610 1.78995 1.79225 Beta virt. eigenvalues -- 1.80331 1.81584 1.82442 1.82938 1.83793 Beta virt. eigenvalues -- 1.84964 1.85170 1.86490 1.88207 1.88721 Beta virt. eigenvalues -- 1.89940 1.90567 1.91008 1.91825 1.92585 Beta virt. eigenvalues -- 1.93306 1.95016 1.97114 1.97559 1.98838 Beta virt. eigenvalues -- 2.00016 2.00845 2.01537 2.02794 2.03485 Beta virt. eigenvalues -- 2.04334 2.04692 2.06106 2.07744 2.08817 Beta virt. eigenvalues -- 2.09537 2.10828 2.12691 2.13292 2.14534 Beta virt. eigenvalues -- 2.15320 2.16314 2.17713 2.18902 2.19728 Beta virt. eigenvalues -- 2.20602 2.21040 2.21973 2.23049 2.24041 Beta virt. eigenvalues -- 2.26093 2.27189 2.28421 2.29839 2.30378 Beta virt. eigenvalues -- 2.31482 2.34454 2.34815 2.36289 2.37961 Beta virt. eigenvalues -- 2.38936 2.39244 2.41815 2.43762 2.45010 Beta virt. eigenvalues -- 2.46829 2.48305 2.51288 2.54199 2.55981 Beta virt. eigenvalues -- 2.56562 2.63818 2.65387 2.66593 2.69558 Beta virt. eigenvalues -- 2.70888 2.73915 2.74813 2.83926 2.87686 Beta virt. eigenvalues -- 2.90700 2.90935 2.92568 2.95813 2.97987 Beta virt. eigenvalues -- 3.03028 3.04472 3.05945 3.07498 3.10386 Beta virt. eigenvalues -- 3.11858 3.13858 3.17185 3.18839 3.22096 Beta virt. eigenvalues -- 3.23124 3.27744 3.28973 3.30909 3.31718 Beta virt. eigenvalues -- 3.32916 3.33699 3.35840 3.36626 3.37637 Beta virt. eigenvalues -- 3.39569 3.40609 3.41508 3.44397 3.46094 Beta virt. eigenvalues -- 3.46827 3.48615 3.49186 3.49965 3.49997 Beta virt. eigenvalues -- 3.51448 3.53969 3.54674 3.55746 3.56585 Beta virt. eigenvalues -- 3.57893 3.58633 3.60258 3.60661 3.61299 Beta virt. eigenvalues -- 3.63897 3.64525 3.65533 3.66726 3.67386 Beta virt. eigenvalues -- 3.67558 3.68524 3.69559 3.70226 3.70869 Beta virt. eigenvalues -- 3.72382 3.72617 3.74011 3.76103 3.77728 Beta virt. eigenvalues -- 3.78789 3.79208 3.79324 3.81555 3.82375 Beta virt. eigenvalues -- 3.83081 3.84389 3.85509 3.86046 3.88906 Beta virt. eigenvalues -- 3.89818 3.90787 3.92201 3.92360 3.93517 Beta virt. eigenvalues -- 3.95618 3.97639 3.98806 3.99952 4.01141 Beta virt. eigenvalues -- 4.02052 4.02894 4.04876 4.05010 4.06206 Beta virt. eigenvalues -- 4.07732 4.09678 4.10145 4.10809 4.11340 Beta virt. eigenvalues -- 4.11832 4.13944 4.15002 4.15917 4.18404 Beta virt. eigenvalues -- 4.20170 4.21984 4.23608 4.24170 4.27329 Beta virt. eigenvalues -- 4.28862 4.30467 4.30776 4.32314 4.32895 Beta virt. eigenvalues -- 4.34454 4.37968 4.39073 4.40763 4.42257 Beta virt. eigenvalues -- 4.43062 4.44904 4.46454 4.48177 4.48603 Beta virt. eigenvalues -- 4.50332 4.51558 4.53752 4.54671 4.55905 Beta virt. eigenvalues -- 4.57510 4.58402 4.60807 4.61890 4.63238 Beta virt. eigenvalues -- 4.65840 4.65914 4.67228 4.69191 4.69909 Beta virt. eigenvalues -- 4.70398 4.73072 4.74644 4.75810 4.77283 Beta virt. eigenvalues -- 4.78760 4.79197 4.80718 4.83320 4.84231 Beta virt. eigenvalues -- 4.86048 4.87808 4.91470 4.91793 4.94717 Beta virt. eigenvalues -- 4.95626 4.95998 4.98913 4.99291 5.00425 Beta virt. eigenvalues -- 5.01416 5.02187 5.05204 5.07569 5.08695 Beta virt. eigenvalues -- 5.10513 5.12843 5.13182 5.15020 5.16214 Beta virt. eigenvalues -- 5.17949 5.18146 5.19340 5.20019 5.21731 Beta virt. eigenvalues -- 5.23291 5.24128 5.26955 5.29048 5.30952 Beta virt. eigenvalues -- 5.31332 5.32706 5.33084 5.34182 5.36608 Beta virt. eigenvalues -- 5.37624 5.39335 5.40943 5.42672 5.44459 Beta virt. eigenvalues -- 5.45692 5.47017 5.48914 5.52918 5.54342 Beta virt. eigenvalues -- 5.56862 5.58367 5.59684 5.61076 5.63800 Beta virt. eigenvalues -- 5.65343 5.68056 5.72124 5.80653 5.83765 Beta virt. eigenvalues -- 5.85091 5.86618 5.88507 5.91032 5.92981 Beta virt. eigenvalues -- 5.96083 5.99105 6.00129 6.03156 6.07533 Beta virt. eigenvalues -- 6.11608 6.12743 6.16254 6.18011 6.33932 Beta virt. eigenvalues -- 6.40252 6.48641 6.51839 6.58142 6.61584 Beta virt. eigenvalues -- 6.63710 6.67948 6.70148 6.72882 6.77691 Beta virt. eigenvalues -- 6.78483 6.85721 7.09465 7.12363 7.24340 Beta virt. eigenvalues -- 7.28377 7.38498 7.56720 7.70832 7.99935 Beta virt. eigenvalues -- 8.34330 16.42438 16.80157 17.48334 17.70701 Beta virt. eigenvalues -- 18.11197 18.18767 19.38410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.087035 0.456155 0.459756 0.457219 -0.732103 -0.013846 2 H 0.456155 0.343782 0.009041 0.008073 -0.076923 -0.007188 3 H 0.459756 0.009041 0.369960 0.002153 -0.016602 -0.023595 4 H 0.457219 0.008073 0.002153 0.375936 -0.096978 0.006418 5 C -0.732103 -0.076923 -0.016602 -0.096978 5.630423 -0.062192 6 C -0.013846 -0.007188 -0.023595 0.006418 -0.062192 6.096639 7 H -0.009950 -0.001806 -0.002209 0.005430 0.001746 0.302107 8 H -0.100203 -0.006674 -0.022074 -0.008005 -0.075287 0.424687 9 C 0.010052 0.004103 0.003482 -0.001520 0.084761 0.094755 10 H -0.002701 0.000137 -0.000514 -0.000186 -0.006282 -0.020638 11 H 0.004163 0.000346 0.000120 0.000315 0.003314 -0.031160 12 C 0.011711 0.000529 0.000328 0.001845 -0.064431 0.055320 13 H 0.004341 0.000206 -0.000218 0.000337 -0.008318 -0.000596 14 H 0.001057 -0.000021 0.000319 -0.000003 0.001138 0.009913 15 H -0.045668 -0.000885 -0.003764 -0.006758 0.063174 0.000862 16 C -0.119378 -0.013177 0.005711 -0.038281 -0.248840 -0.073666 17 H 0.032794 0.001014 0.003117 -0.001496 -0.076194 -0.054009 18 H -0.028932 -0.001468 -0.003288 -0.002049 0.025949 0.005834 19 H -0.051433 -0.004451 -0.001670 -0.014572 -0.070152 0.003903 20 O 0.029719 0.001223 -0.006597 0.039242 -0.655327 0.119674 7 8 9 10 11 12 1 C -0.009950 -0.100203 0.010052 -0.002701 0.004163 0.011711 2 H -0.001806 -0.006674 0.004103 0.000137 0.000346 0.000529 3 H -0.002209 -0.022074 0.003482 -0.000514 0.000120 0.000328 4 H 0.005430 -0.008005 -0.001520 -0.000186 0.000315 0.001845 5 C 0.001746 -0.075287 0.084761 -0.006282 0.003314 -0.064431 6 C 0.302107 0.424687 0.094755 -0.020638 -0.031160 0.055320 7 H 0.563869 -0.074256 -0.156153 0.008695 -0.023123 0.029102 8 H -0.074256 0.521579 0.000485 0.003456 -0.009811 -0.034757 9 C -0.156153 0.000485 5.577186 0.456482 0.450773 0.011360 10 H 0.008695 0.003456 0.456482 0.463437 -0.036052 0.010844 11 H -0.023123 -0.009811 0.450773 -0.036052 0.464378 -0.081497 12 C 0.029102 -0.034757 0.011360 0.010844 -0.081497 6.116620 13 H 0.000738 0.001737 -0.023040 0.006883 -0.007949 0.412170 14 H -0.001074 0.000552 -0.042105 -0.012450 0.004671 0.343219 15 H -0.001575 0.013510 0.010566 0.004841 -0.000674 -0.014661 16 C 0.016929 0.021217 -0.052264 0.015203 -0.003785 -0.008601 17 H 0.001357 -0.003602 -0.005586 -0.017619 0.000065 0.007979 18 H -0.001630 0.007258 -0.005797 -0.001109 -0.000810 0.001372 19 H -0.001423 0.004835 0.003734 0.003949 -0.000263 -0.003524 20 O 0.009261 -0.018757 -0.015332 0.001610 -0.001634 0.009017 13 14 15 16 17 18 1 C 0.004341 0.001057 -0.045668 -0.119378 0.032794 -0.028932 2 H 0.000206 -0.000021 -0.000885 -0.013177 0.001014 -0.001468 3 H -0.000218 0.000319 -0.003764 0.005711 0.003117 -0.003288 4 H 0.000337 -0.000003 -0.006758 -0.038281 -0.001496 -0.002049 5 C -0.008318 0.001138 0.063174 -0.248840 -0.076194 0.025949 6 C -0.000596 0.009913 0.000862 -0.073666 -0.054009 0.005834 7 H 0.000738 -0.001074 -0.001575 0.016929 0.001357 -0.001630 8 H 0.001737 0.000552 0.013510 0.021217 -0.003602 0.007258 9 C -0.023040 -0.042105 0.010566 -0.052264 -0.005586 -0.005797 10 H 0.006883 -0.012450 0.004841 0.015203 -0.017619 -0.001109 11 H -0.007949 0.004671 -0.000674 -0.003785 0.000065 -0.000810 12 C 0.412170 0.343219 -0.014661 -0.008601 0.007979 0.001372 13 H 0.343293 -0.009077 -0.000913 -0.002003 -0.000877 -0.000089 14 H -0.009077 0.388920 -0.007534 0.001635 0.004387 0.000134 15 H -0.000913 -0.007534 0.711045 0.015941 -0.006956 -0.008297 16 C -0.002003 0.001635 0.015941 6.529876 0.382161 0.341966 17 H -0.000877 0.004387 -0.006956 0.382161 0.402009 -0.006173 18 H -0.000089 0.000134 -0.008297 0.341966 -0.006173 0.351030 19 H -0.000366 0.000057 0.017575 0.549917 -0.014334 -0.006381 20 O -0.001936 -0.004363 0.065505 0.111601 0.012878 0.001263 19 20 1 C -0.051433 0.029719 2 H -0.004451 0.001223 3 H -0.001670 -0.006597 4 H -0.014572 0.039242 5 C -0.070152 -0.655327 6 C 0.003903 0.119674 7 H -0.001423 0.009261 8 H 0.004835 -0.018757 9 C 0.003734 -0.015332 10 H 0.003949 0.001610 11 H -0.000263 -0.001634 12 C -0.003524 0.009017 13 H -0.000366 -0.001936 14 H 0.000057 -0.004363 15 H 0.017575 0.065505 16 C 0.549917 0.111601 17 H -0.014334 0.012878 18 H -0.006381 0.001263 19 H 0.438311 -0.011194 20 O -0.011194 9.263071 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.022795 -0.001198 -0.002958 0.006557 -0.035232 0.014477 2 H -0.001198 0.000536 0.000251 -0.001092 0.002674 -0.000646 3 H -0.002958 0.000251 0.000461 -0.001102 0.005311 -0.001867 4 H 0.006557 -0.001092 -0.001102 0.004385 -0.012548 0.003346 5 C -0.035232 0.002674 0.005311 -0.012548 0.062689 -0.031933 6 C 0.014477 -0.000646 -0.001867 0.003346 -0.031933 0.043152 7 H -0.003222 0.000203 0.000428 -0.000332 0.008165 -0.007210 8 H 0.006487 -0.000287 -0.000321 0.000536 -0.014394 0.004093 9 C -0.004131 0.000088 0.000494 -0.000628 -0.003132 0.023212 10 H -0.003132 0.000052 -0.000033 -0.000218 0.001993 0.005722 11 H 0.001305 0.000031 0.000008 0.000121 -0.002140 -0.003923 12 C 0.005165 -0.000098 -0.000074 0.000756 0.003887 -0.000021 13 H 0.000544 -0.000025 -0.000035 0.000070 -0.002558 0.004107 14 H 0.000990 -0.000015 0.000100 0.000062 0.000333 0.000554 15 H -0.005868 0.000196 0.000092 -0.001284 0.002918 -0.001432 16 C 0.001161 -0.000091 -0.000225 -0.000273 0.005979 0.000474 17 H 0.006045 0.000041 0.000039 0.000715 -0.006701 0.001763 18 H 0.000659 -0.000499 -0.000055 0.000269 -0.003685 0.001360 19 H -0.001838 0.000272 -0.000034 -0.000671 0.004616 -0.001094 20 O 0.001842 -0.000672 0.000072 0.002374 -0.003670 -0.000717 7 8 9 10 11 12 1 C -0.003222 0.006487 -0.004131 -0.003132 0.001305 0.005165 2 H 0.000203 -0.000287 0.000088 0.000052 0.000031 -0.000098 3 H 0.000428 -0.000321 0.000494 -0.000033 0.000008 -0.000074 4 H -0.000332 0.000536 -0.000628 -0.000218 0.000121 0.000756 5 C 0.008165 -0.014394 -0.003132 0.001993 -0.002140 0.003887 6 C -0.007210 0.004093 0.023212 0.005722 -0.003923 -0.000021 7 H 0.005016 -0.011068 0.001267 0.003413 -0.003017 0.002832 8 H -0.011068 0.019488 0.001205 -0.003951 0.003729 -0.012238 9 C 0.001267 0.001205 -0.026543 -0.008984 0.039597 -0.149913 10 H 0.003413 -0.003951 -0.008984 0.015465 -0.003954 -0.011020 11 H -0.003017 0.003729 0.039597 -0.003954 0.046934 -0.005193 12 C 0.002832 -0.012238 -0.149913 -0.011020 -0.005193 1.327069 13 H -0.000378 -0.000263 -0.001850 -0.000518 -0.000023 0.017826 14 H -0.000737 0.001881 0.010549 -0.004527 0.002337 -0.026658 15 H 0.001765 -0.003802 -0.001761 0.001246 0.000313 -0.024245 16 C -0.000470 0.000477 0.001114 0.002021 0.000118 -0.005215 17 H -0.001841 0.001411 -0.000666 -0.003891 0.000187 0.011914 18 H -0.000563 0.000573 -0.001023 -0.000739 -0.000029 0.000620 19 H 0.000331 -0.000213 0.000786 0.000656 -0.000074 -0.001340 20 O 0.000440 -0.001531 0.003089 0.002093 -0.000459 -0.016996 13 14 15 16 17 18 1 C 0.000544 0.000990 -0.005868 0.001161 0.006045 0.000659 2 H -0.000025 -0.000015 0.000196 -0.000091 0.000041 -0.000499 3 H -0.000035 0.000100 0.000092 -0.000225 0.000039 -0.000055 4 H 0.000070 0.000062 -0.001284 -0.000273 0.000715 0.000269 5 C -0.002558 0.000333 0.002918 0.005979 -0.006701 -0.003685 6 C 0.004107 0.000554 -0.001432 0.000474 0.001763 0.001360 7 H -0.000378 -0.000737 0.001765 -0.000470 -0.001841 -0.000563 8 H -0.000263 0.001881 -0.003802 0.000477 0.001411 0.000573 9 C -0.001850 0.010549 -0.001761 0.001114 -0.000666 -0.001023 10 H -0.000518 -0.004527 0.001246 0.002021 -0.003891 -0.000739 11 H -0.000023 0.002337 0.000313 0.000118 0.000187 -0.000029 12 C 0.017826 -0.026658 -0.024245 -0.005215 0.011914 0.000620 13 H -0.040470 -0.002650 -0.002532 0.000119 0.000187 0.000122 14 H -0.002650 -0.049198 -0.003625 -0.000970 0.001557 -0.000065 15 H -0.002532 -0.003625 -0.021134 0.000623 -0.002329 -0.000038 16 C 0.000119 -0.000970 0.000623 0.006660 -0.005901 0.000511 17 H 0.000187 0.001557 -0.002329 -0.005901 0.007073 0.000403 18 H 0.000122 -0.000065 -0.000038 0.000511 0.000403 0.003355 19 H -0.000097 -0.000008 0.000399 -0.000589 -0.002177 -0.001116 20 O 0.000874 -0.002912 0.018346 -0.002578 -0.003394 0.000027 19 20 1 C -0.001838 0.001842 2 H 0.000272 -0.000672 3 H -0.000034 0.000072 4 H -0.000671 0.002374 5 C 0.004616 -0.003670 6 C -0.001094 -0.000717 7 H 0.000331 0.000440 8 H -0.000213 -0.001531 9 C 0.000786 0.003089 10 H 0.000656 0.002093 11 H -0.000074 -0.000459 12 C -0.001340 -0.016996 13 H -0.000097 0.000874 14 H -0.000008 -0.002912 15 H 0.000399 0.018346 16 C -0.000589 -0.002578 17 H -0.002177 -0.003394 18 H -0.001116 0.000027 19 H 0.001452 0.000067 20 O 0.000067 0.037632 Mulliken charges and spin densities: 1 2 1 C -1.449789 0.010447 2 H 0.287986 -0.000279 3 H 0.226544 0.000552 4 H 0.272880 0.001045 5 C 2.379125 -0.017428 6 C -0.833222 0.053417 7 H 0.333965 -0.004978 8 H 0.354112 -0.008188 9 C -0.405943 -0.117229 10 H 0.122016 -0.008305 11 H 0.268613 0.075868 12 C -0.803949 1.117058 13 H 0.285677 -0.027550 14 H 0.320624 -0.073000 15 H 0.194665 -0.042152 16 C -1.432162 0.002944 17 H 0.339085 0.004434 18 H 0.331217 0.000087 19 H 0.157481 -0.000670 20 O -0.948925 0.033928 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.662379 0.011765 5 C 2.379125 -0.017428 6 C -0.145146 0.040251 9 C -0.015314 -0.049666 12 C -0.197648 1.016507 16 C -0.604379 0.006795 20 O -0.754260 -0.008224 Electronic spatial extent (au): = 872.7586 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1578 Y= -1.5684 Z= 0.5501 Tot= 2.0256 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9843 YY= -47.8580 ZZ= -45.8082 XY= -2.4006 XZ= 0.1486 YZ= 1.0269 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2325 YY= -1.6412 ZZ= 0.4087 XY= -2.4006 XZ= 0.1486 YZ= 1.0269 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.2343 YYY= -0.8483 ZZZ= -2.6548 XYY= -4.0818 XXY= 2.7999 XXZ= 1.8855 XZZ= -1.2329 YZZ= 1.8299 YYZ= 1.6612 XYZ= 0.2993 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -728.1276 YYYY= -242.1141 ZZZZ= -243.4972 XXXY= 4.7249 XXXZ= -4.3729 YYYX= -7.4639 YYYZ= 0.2464 ZZZX= -2.5796 ZZZY= -1.4082 XXYY= -156.2744 XXZZ= -156.4143 YYZZ= -82.5452 XXYZ= 2.5250 YYXZ= 3.0217 ZZXY= 0.3454 N-N= 3.337964861517D+02 E-N=-1.392257889135D+03 KE= 3.096961569537D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00464 5.21851 1.86210 1.74071 2 H(1) 0.00001 0.04552 0.01624 0.01518 3 H(1) -0.00001 -0.06282 -0.02242 -0.02096 4 H(1) -0.00001 -0.04848 -0.01730 -0.01617 5 C(13) -0.00173 -1.94302 -0.69332 -0.64812 6 C(13) 0.01743 19.59740 6.99284 6.53699 7 H(1) -0.00042 -1.88924 -0.67413 -0.63018 8 H(1) -0.00051 -2.26972 -0.80989 -0.75710 9 C(13) -0.02564 -28.82969 -10.28715 -9.61655 10 H(1) 0.00333 14.90332 5.31788 4.97121 11 H(1) 0.03148 140.69675 50.20410 46.93139 12 C(13) 0.03472 39.03328 13.92804 13.02010 13 H(1) -0.01242 -55.53613 -19.81667 -18.52486 14 H(1) -0.01263 -56.43482 -20.13734 -18.82463 15 H(1) -0.00293 -13.07667 -4.66608 -4.36191 16 C(13) -0.00007 -0.08094 -0.02888 -0.02700 17 H(1) 0.00013 0.59729 0.21313 0.19924 18 H(1) 0.00009 0.38639 0.13787 0.12889 19 H(1) -0.00002 -0.08714 -0.03109 -0.02907 20 O(17) 0.00203 -1.22815 -0.43823 -0.40967 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.005005 -0.002639 -0.002366 2 Atom 0.001792 -0.000387 -0.001405 3 Atom 0.001806 -0.001422 -0.000384 4 Atom 0.002692 -0.001172 -0.001521 5 Atom 0.009834 -0.003674 -0.006160 6 Atom 0.032985 -0.016897 -0.016088 7 Atom 0.001664 0.003234 -0.004898 8 Atom 0.001100 -0.003529 0.002429 9 Atom 0.002137 0.013577 -0.015713 10 Atom -0.005410 0.007592 -0.002182 11 Atom -0.006761 0.015362 -0.008601 12 Atom 0.492132 -0.127557 -0.364576 13 Atom -0.025215 -0.020496 0.045711 14 Atom 0.022163 -0.036152 0.013989 15 Atom 0.041344 -0.017158 -0.024186 16 Atom 0.003584 -0.002302 -0.001282 17 Atom 0.002165 -0.003820 0.001655 18 Atom 0.001404 -0.000621 -0.000784 19 Atom 0.002196 -0.001677 -0.000519 20 Atom 0.159139 -0.081068 -0.078071 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002203 -0.002722 0.000805 2 Atom -0.001399 -0.000317 0.000148 3 Atom -0.000661 -0.001889 0.000454 4 Atom -0.000214 -0.000200 0.000060 5 Atom -0.002941 0.000366 0.000009 6 Atom -0.008820 -0.021996 0.003514 7 Atom -0.005312 -0.001436 0.001142 8 Atom -0.003701 -0.007072 0.003451 9 Atom 0.004363 0.007729 0.007066 10 Atom -0.005361 0.004274 -0.011324 11 Atom -0.000434 0.002848 0.005267 12 Atom 0.657503 0.425637 0.270261 13 Atom 0.031189 0.017786 -0.048001 14 Atom 0.002046 -0.041195 0.050429 15 Atom 0.013967 -0.010827 0.002072 16 Atom -0.002437 0.002715 -0.000662 17 Atom -0.002060 0.006342 -0.001969 18 Atom -0.001863 0.001954 -0.001213 19 Atom -0.000319 0.002114 -0.000259 20 Atom 0.023808 -0.035132 -0.005277 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0033 -0.446 -0.159 -0.149 0.0831 -0.6348 0.7682 1 C(13) Bbb -0.0032 -0.426 -0.152 -0.142 0.3843 0.7317 0.5630 Bcc 0.0065 0.873 0.311 0.291 0.9195 -0.2484 -0.3047 Baa -0.0014 -0.766 -0.273 -0.256 0.0875 -0.0236 0.9959 2 H(1) Bbb -0.0011 -0.571 -0.204 -0.191 0.4376 0.8990 -0.0171 Bcc 0.0025 1.338 0.477 0.446 0.8949 -0.4373 -0.0890 Baa -0.0016 -0.852 -0.304 -0.284 -0.0878 0.8804 -0.4661 3 H(1) Bbb -0.0014 -0.769 -0.274 -0.256 0.5168 0.4403 0.7343 Bcc 0.0030 1.621 0.578 0.541 0.8516 -0.1764 -0.4936 Baa -0.0015 -0.820 -0.293 -0.274 0.0397 -0.1381 0.9896 4 H(1) Bbb -0.0012 -0.628 -0.224 -0.209 0.0617 0.9889 0.1355 Bcc 0.0027 1.448 0.517 0.483 0.9973 -0.0557 -0.0478 Baa -0.0062 -0.828 -0.296 -0.276 -0.0300 -0.0387 0.9988 5 C(13) Bbb -0.0043 -0.575 -0.205 -0.192 0.2027 0.9783 0.0440 Bcc 0.0105 1.403 0.501 0.468 0.9788 -0.2037 0.0215 Baa -0.0245 -3.289 -1.173 -1.097 0.3545 -0.0208 0.9348 6 C(13) Bbb -0.0184 -2.469 -0.881 -0.824 0.1539 0.9874 -0.0364 Bcc 0.0429 5.758 2.055 1.921 0.9223 -0.1568 -0.3532 Baa -0.0052 -2.774 -0.990 -0.925 0.1996 -0.0070 0.9799 7 H(1) Bbb -0.0029 -1.532 -0.547 -0.511 0.7329 0.6648 -0.1445 Bcc 0.0081 4.306 1.536 1.436 -0.6504 0.7470 0.1378 Baa -0.0057 -3.052 -1.089 -1.018 0.6825 0.6608 0.3124 8 H(1) Bbb -0.0049 -2.637 -0.941 -0.879 -0.3518 0.6716 -0.6520 Bcc 0.0107 5.688 2.030 1.897 -0.6407 0.3351 0.6908 Baa -0.0194 -2.607 -0.930 -0.870 -0.3040 -0.1608 0.9390 9 C(13) Bbb 0.0017 0.234 0.083 0.078 0.8718 -0.4444 0.2061 Bcc 0.0177 2.373 0.847 0.792 0.3841 0.8813 0.2753 Baa -0.0098 -5.221 -1.863 -1.742 -0.2424 0.4761 0.8453 10 H(1) Bbb -0.0073 -3.908 -1.394 -1.304 0.9257 0.3742 0.0547 Bcc 0.0171 9.129 3.258 3.045 -0.2903 0.7958 -0.5314 Baa -0.0115 -6.118 -2.183 -2.041 -0.5216 -0.1725 0.8356 11 H(1) Bbb -0.0050 -2.670 -0.953 -0.891 0.8531 -0.1135 0.5092 Bcc 0.0165 8.787 3.136 2.931 0.0070 0.9784 0.2064 Baa -0.5446 -73.077 -26.076 -24.376 -0.5199 0.8527 -0.0509 12 C(13) Bbb -0.5400 -72.460 -25.856 -24.170 -0.3059 -0.1303 0.9431 Bcc 1.0846 145.538 51.931 48.546 0.7976 0.5059 0.3286 Baa -0.0728 -38.830 -13.856 -12.952 -0.6023 0.7043 0.3757 13 H(1) Bbb 0.0018 0.983 0.351 0.328 0.7981 0.5400 0.2673 Bcc 0.0709 37.847 13.505 12.624 0.0147 -0.4609 0.8874 Baa -0.0738 -39.359 -14.044 -13.129 -0.2615 0.7787 -0.5703 14 H(1) Bbb 0.0028 1.507 0.538 0.503 0.7555 0.5328 0.3811 Bcc 0.0709 37.852 13.506 12.626 -0.6006 0.3312 0.7277 Baa -0.0281 -14.991 -5.349 -5.000 0.2254 -0.4514 0.8634 15 H(1) Bbb -0.0179 -9.536 -3.403 -3.181 -0.1161 0.8674 0.4838 Bcc 0.0460 24.527 8.752 8.181 0.9673 0.2093 -0.1431 Baa -0.0033 -0.439 -0.157 -0.146 0.4198 0.8612 -0.2865 16 C(13) Bbb -0.0023 -0.311 -0.111 -0.104 -0.2368 0.4087 0.8814 Bcc 0.0056 0.750 0.268 0.250 0.8762 -0.3022 0.3755 Baa -0.0045 -2.380 -0.849 -0.794 0.3380 0.9399 -0.0478 17 H(1) Bbb -0.0044 -2.366 -0.844 -0.789 -0.6249 0.2621 0.7354 Bcc 0.0089 4.746 1.694 1.583 0.7038 -0.2187 0.6759 Baa -0.0020 -1.052 -0.375 -0.351 -0.3070 0.3656 0.8787 18 H(1) Bbb -0.0017 -0.919 -0.328 -0.307 0.5693 0.8104 -0.1383 Bcc 0.0037 1.970 0.703 0.657 0.7627 -0.4578 0.4569 Baa -0.0018 -0.943 -0.337 -0.315 -0.2443 0.7804 0.5756 19 H(1) Bbb -0.0016 -0.862 -0.307 -0.287 -0.4196 -0.6202 0.6628 Bcc 0.0034 1.805 0.644 0.602 0.8742 -0.0796 0.4790 Baa -0.0851 6.159 2.198 2.054 0.0267 0.7316 0.6813 20 O(17) Bbb -0.0815 5.898 2.104 1.967 0.1716 -0.6747 0.7178 Bcc 0.1666 -12.057 -4.302 -4.022 0.9848 0.0977 -0.1435 --------------------------------------------------------------------------------- 1\1\GINC-NODE219\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O1(2)\ROOT\02-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M004\\0,2\C,2.08224165 91,-0.1194052017,-0.7566267569\H,2.4167228122,-1.1564328321,-0.7215994 969\H,1.9670732825,0.1767521475,-1.7991969595\H,2.8486629019,0.5096136 728,-0.304821574\C,0.7663174784,0.0492176653,-0.0096447414\C,-0.331097 4142,-0.7538446276,-0.7285108531\H,0.0106983834,-1.7860358882,-0.83390 73278\H,-0.4277647378,-0.345654788,-1.7376874978\C,-1.708868541,-0.766 6319592,-0.0545799359\H,-1.642978492,-1.2244471591,0.9337309427\H,-2.3 478361087,-1.4405251683,-0.6438504516\C,-2.371159405,0.5594152985,0.03 80282257\H,-2.4095898525,1.2033360336,-0.8315648716\H,-3.0095943436,0. 8070613327,0.8742266873\H,-0.4015767323,1.5846114212,0.2933099676\C,0. 9273810914,-0.3846531127,1.4468232199\H,0.0341668298,-0.1513807411,2.0 27744655\H,1.1123993729,-1.4576927736,1.5210467516\H,1.7655486478,0.14 55618198,1.8975106306\O,0.4822821677,1.4452188604,-0.0622646139\\Versi on=EM64L-G09RevD.01\State=2-A\HF=-311.6557354\S2=0.754694\S2-1=0.\S2A= 0.750016\RMSD=6.281e-09\RMSF=3.756e-06\Dipole=-0.4484597,-0.6455414,0. 1313365\Quadrupole=0.9411947,-1.4354653,0.4942706,-1.7555878,-0.158416 8,0.5371114\PG=C01 [X(C6H13O1)]\\@ FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 3 days 11 hours 45 minutes 17.3 seconds. File lengths (MBytes): RWF= 410 Int= 0 D2E= 0 Chk= 34 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 2 13:39:26 2018. 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: "2-ma-15-b04-avtz.chk" ---- M004 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,2.0822416591,-0.1194052017,-0.7566267569 H,0,2.4167228122,-1.1564328321,-0.7215994969 H,0,1.9670732825,0.1767521475,-1.7991969595 H,0,2.8486629019,0.5096136728,-0.304821574 C,0,0.7663174784,0.0492176653,-0.0096447414 C,0,-0.3310974142,-0.7538446276,-0.7285108531 H,0,0.0106983834,-1.7860358882,-0.8339073278 H,0,-0.4277647378,-0.345654788,-1.7376874978 C,0,-1.708868541,-0.7666319592,-0.0545799359 H,0,-1.642978492,-1.2244471591,0.9337309427 H,0,-2.3478361087,-1.4405251683,-0.6438504516 C,0,-2.371159405,0.5594152985,0.0380282257 H,0,-2.4095898525,1.2033360336,-0.8315648716 H,0,-3.0095943436,0.8070613327,0.8742266873 H,0,-0.4015767323,1.5846114212,0.2933099676 C,0,0.9273810914,-0.3846531127,1.4468232199 H,0,0.0341668298,-0.1513807411,2.027744655 H,0,1.1123993729,-1.4576927736,1.5210467516 H,0,1.7655486478,0.1455618198,1.8975106306 O,0,0.4822821677,1.4452188604,-0.0622646139 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5225 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5382 calculate D2E/DX2 analytically ! ! R6 R(5,16) 1.5282 calculate D2E/DX2 analytically ! ! R7 R(5,20) 1.4256 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0924 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0929 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5338 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0912 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0998 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.4851 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0827 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0808 calculate D2E/DX2 analytically ! ! R16 R(15,20) 0.9628 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.0907 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.0914 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.0894 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.7612 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6637 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.7789 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.3067 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.358 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.9123 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 109.24 calculate D2E/DX2 analytically ! ! A8 A(1,5,16) 110.1848 calculate D2E/DX2 analytically ! ! A9 A(1,5,20) 105.2215 calculate D2E/DX2 analytically ! ! A10 A(6,5,16) 111.862 calculate D2E/DX2 analytically ! ! A11 A(6,5,20) 110.6008 calculate D2E/DX2 analytically ! ! A12 A(16,5,20) 109.5234 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.3712 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.4372 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.0958 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.9474 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.395 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.2316 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.317 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 106.9511 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 114.8683 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.2645 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.1858 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.7486 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 119.786 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 121.0811 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 117.6548 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 111.1346 calculate D2E/DX2 analytically ! ! A29 A(5,16,18) 111.2113 calculate D2E/DX2 analytically ! ! A30 A(5,16,19) 109.7057 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 108.2324 calculate D2E/DX2 analytically ! ! A32 A(17,16,19) 107.7962 calculate D2E/DX2 analytically ! ! A33 A(18,16,19) 108.6602 calculate D2E/DX2 analytically ! ! A34 A(5,20,15) 108.1216 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -64.5293 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,16) 58.7361 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,20) 176.7077 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 55.9824 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,16) 179.2478 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,20) -62.7805 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 175.3721 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,16) -61.3625 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,20) 56.6092 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 54.032 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -61.1979 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) 176.2349 calculate D2E/DX2 analytically ! ! D13 D(16,5,6,7) -68.2317 calculate D2E/DX2 analytically ! ! D14 D(16,5,6,8) 176.5384 calculate D2E/DX2 analytically ! ! D15 D(16,5,6,9) 53.9712 calculate D2E/DX2 analytically ! ! D16 D(20,5,6,7) 169.3901 calculate D2E/DX2 analytically ! ! D17 D(20,5,6,8) 54.1602 calculate D2E/DX2 analytically ! ! D18 D(20,5,6,9) -68.407 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 172.703 calculate D2E/DX2 analytically ! ! D20 D(1,5,16,18) -66.6441 calculate D2E/DX2 analytically ! ! D21 D(1,5,16,19) 53.5917 calculate D2E/DX2 analytically ! ! D22 D(6,5,16,17) -65.5752 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,18) 55.0777 calculate D2E/DX2 analytically ! ! D24 D(6,5,16,19) 175.3135 calculate D2E/DX2 analytically ! ! D25 D(20,5,16,17) 57.4163 calculate D2E/DX2 analytically ! ! D26 D(20,5,16,18) 178.0692 calculate D2E/DX2 analytically ! ! D27 D(20,5,16,19) -61.695 calculate D2E/DX2 analytically ! ! D28 D(1,5,20,15) 172.3803 calculate D2E/DX2 analytically ! ! D29 D(6,5,20,15) 54.5331 calculate D2E/DX2 analytically ! ! D30 D(16,5,20,15) -69.2025 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -61.6396 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -175.6149 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 63.6125 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 60.5507 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -53.4245 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -174.1971 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 176.7414 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 62.7662 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) -58.0064 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) 47.2132 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) -146.9812 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,13) 172.5337 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,14) -21.6607 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -72.5679 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 93.2377 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 2.082242 -0.119405 -0.756627 2 1 0 2.416723 -1.156433 -0.721599 3 1 0 1.967073 0.176752 -1.799197 4 1 0 2.848663 0.509614 -0.304822 5 6 0 0.766317 0.049218 -0.009645 6 6 0 -0.331097 -0.753845 -0.728511 7 1 0 0.010698 -1.786036 -0.833907 8 1 0 -0.427765 -0.345655 -1.737687 9 6 0 -1.708869 -0.766632 -0.054580 10 1 0 -1.642978 -1.224447 0.933731 11 1 0 -2.347836 -1.440525 -0.643850 12 6 0 -2.371159 0.559415 0.038028 13 1 0 -2.409590 1.203336 -0.831565 14 1 0 -3.009594 0.807061 0.874227 15 1 0 -0.401577 1.584611 0.293310 16 6 0 0.927381 -0.384653 1.446823 17 1 0 0.034167 -0.151381 2.027745 18 1 0 1.112399 -1.457693 1.521047 19 1 0 1.765549 0.145562 1.897511 20 8 0 0.482282 1.445219 -0.062265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090198 0.000000 3 H 1.089920 1.772225 0.000000 4 H 1.089584 1.770872 1.766679 0.000000 5 C 1.522522 2.164327 2.158837 2.152965 0.000000 6 C 2.495498 2.777164 2.700735 3.447712 1.538180 7 H 2.659872 2.489572 2.934574 3.688358 2.149075 8 H 2.704404 3.127444 2.451926 3.676896 2.137262 9 C 3.909513 4.197304 4.176866 4.739464 2.606564 10 H 4.237416 4.384737 4.739697 4.971501 2.883901 11 H 4.624248 4.773654 4.750669 5.560718 3.509915 12 C 4.574391 5.142469 4.726742 5.231307 3.179046 13 H 4.683141 5.373444 4.598409 5.329909 3.477633 14 H 5.426308 5.987227 5.684339 5.983127 3.951337 15 H 3.189889 4.060317 3.459936 3.475261 1.952740 16 C 2.501850 2.741503 3.454386 2.749417 1.528229 17 H 3.456640 3.774334 4.299916 3.714723 2.174222 18 H 2.814144 2.611796 3.798144 3.196670 2.175676 19 H 2.686065 2.996491 3.702328 2.481116 2.155223 20 O 2.343087 3.308379 2.613531 2.556159 1.425575 6 7 8 9 10 6 C 0.000000 7 H 1.092406 0.000000 8 H 1.092887 1.756066 0.000000 9 C 1.533819 2.145564 2.156687 0.000000 10 H 2.169227 2.484869 3.063576 1.091190 0.000000 11 H 2.132119 2.391273 2.466150 1.099842 1.741343 12 C 2.544423 3.454658 2.783721 1.485129 2.124781 13 H 2.856800 3.846316 2.673586 2.230581 3.098079 14 H 3.489920 4.331748 3.849246 2.243007 2.449124 15 H 2.552932 3.577968 2.802064 2.712634 3.137201 16 C 2.540108 2.829472 3.461076 3.057766 2.752320 17 H 2.844877 3.295709 3.798632 2.784382 2.271817 18 H 2.763982 2.620565 3.772013 3.304500 2.826915 19 H 3.478627 3.777726 4.273942 4.088316 3.797875 20 O 2.437489 3.355418 2.615809 3.113436 3.554695 11 12 13 14 15 11 H 0.000000 12 C 2.113117 0.000000 13 H 2.651236 1.082729 0.000000 14 H 2.791796 1.080812 1.851152 0.000000 15 H 3.717210 2.235051 2.332988 2.782769 0.000000 16 C 4.026516 3.708954 4.341444 4.153050 2.640970 17 H 3.804373 3.201530 3.997856 3.393184 2.492349 18 H 4.081704 4.289901 5.002026 4.747454 3.613181 19 H 5.088627 4.554262 5.098874 4.928152 3.056265 20 O 4.083544 2.989454 3.002208 3.671166 0.962845 16 17 18 19 20 16 C 0.000000 17 H 1.090742 0.000000 18 H 1.091400 1.767987 0.000000 19 H 1.089391 1.761482 1.771653 0.000000 20 O 2.413274 2.667972 3.366128 2.678918 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 2.091952 -0.238409 -0.697291 2 1 0 2.417397 -1.261569 -0.508190 3 1 0 1.993488 -0.095074 -1.773249 4 1 0 2.857261 0.444490 -0.329670 5 6 0 0.767363 0.044320 -0.001876 6 6 0 -0.326674 -0.847294 -0.613516 7 1 0 0.008045 -1.885975 -0.563946 8 1 0 -0.406176 -0.588398 -1.672314 9 6 0 -1.713592 -0.754234 0.034865 10 1 0 -1.664986 -1.065057 1.079720 11 1 0 -2.349952 -1.502155 -0.460424 12 6 0 -2.366178 0.575349 -0.074445 13 1 0 -2.387423 1.087287 -1.028264 14 1 0 -3.013934 0.944977 0.707823 15 1 0 -0.391920 1.614515 0.059315 16 6 0 0.904925 -0.175847 1.504141 17 1 0 0.005794 0.144293 2.032149 18 1 0 1.080094 -1.228067 1.735017 19 1 0 1.741175 0.408681 1.885958 20 8 0 0.495545 1.419842 -0.259399 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9717489 1.7919269 1.7350198 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 333.8097724642 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 = 333.7964861517 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.99D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-15-b04-avtz.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 = 0.7547 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) = -311.655735351 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0063 = 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 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 621 NBasis= 621 NAE= 29 NBE= 28 NFC= 0 NFV= 0 NROrb= 621 NOA= 29 NOB= 28 NVA= 592 NVB= 593 **** Warning!!: The largest alpha MO coefficient is 0.12055583D+03 **** Warning!!: The largest beta MO coefficient is 0.11812481D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.36D-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= 5.36D-14 1.59D-09 XBig12= 4.81D+00 2.32D-01. 60 vectors produced by pass 2 Test12= 5.36D-14 1.59D-09 XBig12= 1.39D-01 5.63D-02. 60 vectors produced by pass 3 Test12= 5.36D-14 1.59D-09 XBig12= 1.98D-03 6.24D-03. 60 vectors produced by pass 4 Test12= 5.36D-14 1.59D-09 XBig12= 2.08D-05 4.68D-04. 60 vectors produced by pass 5 Test12= 5.36D-14 1.59D-09 XBig12= 2.02D-07 3.37D-05. 60 vectors produced by pass 6 Test12= 5.36D-14 1.59D-09 XBig12= 1.85D-09 2.53D-06. 31 vectors produced by pass 7 Test12= 5.36D-14 1.59D-09 XBig12= 1.62D-11 2.49D-07. 3 vectors produced by pass 8 Test12= 5.36D-14 1.59D-09 XBig12= 1.56D-13 2.48D-08. 3 vectors produced by pass 9 Test12= 5.36D-14 1.59D-09 XBig12= 2.70D-15 2.70D-09. 2 vectors produced by pass 10 Test12= 5.36D-14 1.59D-09 XBig12= 1.64D-15 4.40D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 459 with 63 vectors. Isotropic polarizability for W= 0.000000 80.03 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.23931 -10.33995 -10.30078 -10.29438 -10.28340 Alpha occ. eigenvalues -- -10.27009 -10.26639 -1.11938 -0.91080 -0.86910 Alpha occ. eigenvalues -- -0.78920 -0.78039 -0.69702 -0.65643 -0.58945 Alpha occ. eigenvalues -- -0.55653 -0.54802 -0.52734 -0.50362 -0.49790 Alpha occ. eigenvalues -- -0.46748 -0.46390 -0.45836 -0.44170 -0.43008 Alpha occ. eigenvalues -- -0.41897 -0.39948 -0.35217 -0.29403 Alpha virt. eigenvalues -- 0.02842 0.03652 0.03793 0.03999 0.05331 Alpha virt. eigenvalues -- 0.05580 0.05675 0.05861 0.06204 0.07590 Alpha virt. eigenvalues -- 0.07978 0.08171 0.08412 0.10616 0.11235 Alpha virt. eigenvalues -- 0.11506 0.11923 0.12146 0.12283 0.12903 Alpha virt. eigenvalues -- 0.13494 0.13738 0.14041 0.14485 0.14701 Alpha virt. eigenvalues -- 0.14961 0.15394 0.15853 0.16312 0.16871 Alpha virt. eigenvalues -- 0.17448 0.17607 0.18757 0.19316 0.20018 Alpha virt. eigenvalues -- 0.20674 0.21913 0.22406 0.23027 0.23514 Alpha virt. eigenvalues -- 0.23867 0.24413 0.25240 0.26098 0.26356 Alpha virt. eigenvalues -- 0.26881 0.27193 0.27427 0.27802 0.28745 Alpha virt. eigenvalues -- 0.29647 0.30181 0.30664 0.30851 0.31598 Alpha virt. eigenvalues -- 0.31950 0.32136 0.33104 0.33360 0.33775 Alpha virt. eigenvalues -- 0.34234 0.34970 0.35650 0.35885 0.36809 Alpha virt. eigenvalues -- 0.37064 0.37273 0.37952 0.38362 0.38594 Alpha virt. eigenvalues -- 0.39752 0.39942 0.40120 0.40404 0.40715 Alpha virt. eigenvalues -- 0.41210 0.41560 0.41993 0.42802 0.42975 Alpha virt. eigenvalues -- 0.43541 0.43658 0.44314 0.44817 0.45341 Alpha virt. eigenvalues -- 0.45717 0.46133 0.46170 0.46945 0.47585 Alpha virt. eigenvalues -- 0.47923 0.48058 0.48953 0.49020 0.49470 Alpha virt. eigenvalues -- 0.50553 0.51913 0.52052 0.53049 0.53656 Alpha virt. eigenvalues -- 0.53995 0.54345 0.54589 0.55163 0.55513 Alpha virt. eigenvalues -- 0.56163 0.57148 0.57353 0.57775 0.58652 Alpha virt. eigenvalues -- 0.59114 0.59863 0.60168 0.60777 0.60956 Alpha virt. eigenvalues -- 0.61775 0.61880 0.62806 0.63350 0.64317 Alpha virt. eigenvalues -- 0.65251 0.65860 0.66437 0.67159 0.67812 Alpha virt. eigenvalues -- 0.68861 0.70105 0.70882 0.71655 0.72088 Alpha virt. eigenvalues -- 0.73343 0.74064 0.74442 0.75410 0.75660 Alpha virt. eigenvalues -- 0.76570 0.77368 0.77659 0.78192 0.79106 Alpha virt. eigenvalues -- 0.80172 0.80707 0.80852 0.81907 0.82143 Alpha virt. eigenvalues -- 0.82880 0.83510 0.84055 0.85087 0.85854 Alpha virt. eigenvalues -- 0.86361 0.86891 0.87324 0.88201 0.89098 Alpha virt. eigenvalues -- 0.89687 0.90353 0.90582 0.91418 0.92042 Alpha virt. eigenvalues -- 0.92375 0.92791 0.93812 0.94162 0.94918 Alpha virt. eigenvalues -- 0.95350 0.96036 0.96422 0.96864 0.98124 Alpha virt. eigenvalues -- 0.99253 0.99576 1.00076 1.00662 1.01423 Alpha virt. eigenvalues -- 1.02219 1.03133 1.03515 1.04095 1.05128 Alpha virt. eigenvalues -- 1.05719 1.06898 1.07351 1.07862 1.08897 Alpha virt. eigenvalues -- 1.09366 1.11059 1.11874 1.12519 1.12650 Alpha virt. eigenvalues -- 1.13268 1.13864 1.14107 1.15729 1.15850 Alpha virt. eigenvalues -- 1.16455 1.17738 1.18532 1.19203 1.19502 Alpha virt. eigenvalues -- 1.20033 1.20280 1.21550 1.21812 1.22420 Alpha virt. eigenvalues -- 1.23432 1.24216 1.24700 1.25600 1.26277 Alpha virt. eigenvalues -- 1.27579 1.27737 1.29035 1.29834 1.30665 Alpha virt. eigenvalues -- 1.31973 1.33317 1.34076 1.35859 1.36049 Alpha virt. eigenvalues -- 1.36637 1.36967 1.37881 1.38920 1.39594 Alpha virt. eigenvalues -- 1.40000 1.40786 1.41367 1.41894 1.43961 Alpha virt. eigenvalues -- 1.44560 1.45566 1.46006 1.46616 1.46959 Alpha virt. eigenvalues -- 1.47953 1.49273 1.50165 1.50867 1.51311 Alpha virt. eigenvalues -- 1.51790 1.52329 1.53115 1.54407 1.55060 Alpha virt. eigenvalues -- 1.56225 1.56953 1.57520 1.57985 1.58736 Alpha virt. eigenvalues -- 1.59380 1.59659 1.59842 1.61747 1.62276 Alpha virt. eigenvalues -- 1.62911 1.63229 1.64239 1.64574 1.65067 Alpha virt. eigenvalues -- 1.66455 1.67272 1.67324 1.67861 1.68112 Alpha virt. eigenvalues -- 1.69839 1.70432 1.71145 1.72165 1.73227 Alpha virt. eigenvalues -- 1.74087 1.74982 1.75044 1.76630 1.77021 Alpha virt. eigenvalues -- 1.77346 1.78281 1.78856 1.79093 1.80174 Alpha virt. eigenvalues -- 1.81295 1.82261 1.82768 1.83511 1.84774 Alpha virt. eigenvalues -- 1.84878 1.86390 1.88060 1.88610 1.89822 Alpha virt. eigenvalues -- 1.90435 1.90858 1.91729 1.92526 1.93132 Alpha virt. eigenvalues -- 1.94949 1.97029 1.97386 1.98641 1.99976 Alpha virt. eigenvalues -- 2.00744 2.01414 2.02646 2.03380 2.04108 Alpha virt. eigenvalues -- 2.04488 2.06001 2.07358 2.08634 2.09372 Alpha virt. eigenvalues -- 2.10756 2.12591 2.13161 2.14415 2.15049 Alpha virt. eigenvalues -- 2.16031 2.17495 2.18784 2.19494 2.20294 Alpha virt. eigenvalues -- 2.20891 2.21722 2.22990 2.24012 2.25983 Alpha virt. eigenvalues -- 2.27067 2.28167 2.29623 2.30197 2.31412 Alpha virt. eigenvalues -- 2.34244 2.34704 2.36152 2.37924 2.38770 Alpha virt. eigenvalues -- 2.38934 2.41768 2.43691 2.44839 2.46759 Alpha virt. eigenvalues -- 2.48141 2.51130 2.54192 2.55923 2.56400 Alpha virt. eigenvalues -- 2.63722 2.65276 2.66177 2.69413 2.70778 Alpha virt. eigenvalues -- 2.73665 2.74650 2.83824 2.87430 2.90223 Alpha virt. eigenvalues -- 2.90561 2.91936 2.95315 2.97830 3.02448 Alpha virt. eigenvalues -- 3.04234 3.04612 3.07063 3.10135 3.11286 Alpha virt. eigenvalues -- 3.13528 3.16542 3.18308 3.21203 3.22769 Alpha virt. eigenvalues -- 3.27108 3.28825 3.30523 3.31511 3.32499 Alpha virt. eigenvalues -- 3.32749 3.35493 3.35873 3.37053 3.39209 Alpha virt. eigenvalues -- 3.40041 3.41262 3.43778 3.45793 3.46601 Alpha virt. eigenvalues -- 3.47779 3.48262 3.49293 3.49684 3.50728 Alpha virt. eigenvalues -- 3.53662 3.54228 3.55370 3.55917 3.57559 Alpha virt. eigenvalues -- 3.58426 3.59915 3.60209 3.60973 3.63767 Alpha virt. eigenvalues -- 3.63979 3.65154 3.65633 3.66531 3.67191 Alpha virt. eigenvalues -- 3.68193 3.68819 3.69664 3.70379 3.71737 Alpha virt. eigenvalues -- 3.72190 3.73740 3.75749 3.77369 3.78206 Alpha virt. eigenvalues -- 3.78769 3.79121 3.81348 3.81679 3.82701 Alpha virt. eigenvalues -- 3.84169 3.84852 3.85379 3.87631 3.89617 Alpha virt. eigenvalues -- 3.90331 3.91530 3.92090 3.93230 3.95406 Alpha virt. eigenvalues -- 3.97492 3.98589 3.99547 4.00863 4.01695 Alpha virt. eigenvalues -- 4.02475 4.04534 4.04720 4.05988 4.07192 Alpha virt. eigenvalues -- 4.09377 4.09978 4.10548 4.11215 4.11555 Alpha virt. eigenvalues -- 4.13824 4.14767 4.15673 4.18163 4.19615 Alpha virt. eigenvalues -- 4.21795 4.23414 4.23746 4.27088 4.28631 Alpha virt. eigenvalues -- 4.30190 4.30642 4.32156 4.32483 4.33951 Alpha virt. eigenvalues -- 4.37886 4.38946 4.40723 4.41902 4.42912 Alpha virt. eigenvalues -- 4.44756 4.46328 4.47812 4.48490 4.50138 Alpha virt. eigenvalues -- 4.51403 4.53397 4.54471 4.55860 4.57397 Alpha virt. eigenvalues -- 4.58235 4.60701 4.61757 4.63107 4.65570 Alpha virt. eigenvalues -- 4.65722 4.67051 4.68939 4.69801 4.70291 Alpha virt. eigenvalues -- 4.72903 4.74294 4.75712 4.77076 4.78500 Alpha virt. eigenvalues -- 4.79052 4.80595 4.83144 4.83918 4.85915 Alpha virt. eigenvalues -- 4.87719 4.91286 4.91665 4.94192 4.95449 Alpha virt. eigenvalues -- 4.95579 4.98733 4.98857 5.00359 5.01070 Alpha virt. eigenvalues -- 5.02058 5.05080 5.07452 5.08401 5.10119 Alpha virt. eigenvalues -- 5.12572 5.12940 5.14510 5.16167 5.17356 Alpha virt. eigenvalues -- 5.17985 5.19085 5.19767 5.21569 5.22901 Alpha virt. eigenvalues -- 5.23811 5.26728 5.28875 5.30543 5.31136 Alpha virt. eigenvalues -- 5.32406 5.32942 5.34054 5.36414 5.37483 Alpha virt. eigenvalues -- 5.39196 5.40763 5.42627 5.44203 5.45318 Alpha virt. eigenvalues -- 5.46876 5.48731 5.52810 5.54150 5.56843 Alpha virt. eigenvalues -- 5.58306 5.59516 5.60853 5.63737 5.65241 Alpha virt. eigenvalues -- 5.67984 5.72073 5.80396 5.83733 5.84922 Alpha virt. eigenvalues -- 5.86536 5.88366 5.91008 5.92833 5.96012 Alpha virt. eigenvalues -- 5.98992 5.99976 6.03064 6.07429 6.11412 Alpha virt. eigenvalues -- 6.12550 6.15446 6.17776 6.33690 6.39943 Alpha virt. eigenvalues -- 6.48209 6.51653 6.58124 6.61567 6.63692 Alpha virt. eigenvalues -- 6.67789 6.70097 6.72788 6.77609 6.78392 Alpha virt. eigenvalues -- 6.85624 7.09364 7.12260 7.24183 7.28120 Alpha virt. eigenvalues -- 7.38285 7.56615 7.70694 7.99757 8.34060 Alpha virt. eigenvalues -- 16.41278 16.79826 17.48311 17.70424 18.10930 Alpha virt. eigenvalues -- 18.18551 19.38387 Beta occ. eigenvalues -- -19.23843 -10.33998 -10.29504 -10.29001 -10.28288 Beta occ. eigenvalues -- -10.27008 -10.26632 -1.11720 -0.90585 -0.86064 Beta occ. eigenvalues -- -0.78846 -0.76539 -0.68100 -0.65395 -0.58685 Beta occ. eigenvalues -- -0.55166 -0.54426 -0.52386 -0.49811 -0.49047 Beta occ. eigenvalues -- -0.46502 -0.46027 -0.45514 -0.44059 -0.42646 Beta occ. eigenvalues -- -0.41699 -0.39368 -0.35000 Beta virt. eigenvalues -- -0.00398 0.03223 0.03886 0.04075 0.04296 Beta virt. eigenvalues -- 0.05554 0.05775 0.05944 0.06093 0.06637 Beta virt. eigenvalues -- 0.07760 0.08236 0.08477 0.08666 0.10945 Beta virt. eigenvalues -- 0.11509 0.11713 0.12164 0.12346 0.12850 Beta virt. eigenvalues -- 0.13052 0.13694 0.13895 0.14306 0.14701 Beta virt. eigenvalues -- 0.14946 0.15282 0.15992 0.16213 0.16631 Beta virt. eigenvalues -- 0.17042 0.17605 0.17974 0.18930 0.19585 Beta virt. eigenvalues -- 0.20194 0.20881 0.22000 0.22629 0.23178 Beta virt. eigenvalues -- 0.23654 0.24116 0.24628 0.25417 0.26382 Beta virt. eigenvalues -- 0.26637 0.27015 0.27394 0.27664 0.27943 Beta virt. eigenvalues -- 0.28942 0.29752 0.30347 0.30878 0.31059 Beta virt. eigenvalues -- 0.31696 0.32173 0.32679 0.33355 0.33948 Beta virt. eigenvalues -- 0.34078 0.34555 0.35317 0.35760 0.35987 Beta virt. eigenvalues -- 0.36925 0.37144 0.37299 0.38057 0.38502 Beta virt. eigenvalues -- 0.38680 0.39899 0.40088 0.40197 0.40648 Beta virt. eigenvalues -- 0.40903 0.41341 0.41647 0.42011 0.42955 Beta virt. eigenvalues -- 0.43146 0.43614 0.43750 0.44538 0.44849 Beta virt. eigenvalues -- 0.45449 0.45775 0.46276 0.46411 0.47254 Beta virt. eigenvalues -- 0.47663 0.48046 0.48111 0.49050 0.49327 Beta virt. eigenvalues -- 0.49524 0.50699 0.51997 0.52273 0.53141 Beta virt. eigenvalues -- 0.53853 0.54161 0.54602 0.54678 0.55270 Beta virt. eigenvalues -- 0.55622 0.56232 0.57209 0.57379 0.57769 Beta virt. eigenvalues -- 0.58642 0.59176 0.59877 0.60152 0.60817 Beta virt. eigenvalues -- 0.60998 0.61926 0.62038 0.62826 0.63418 Beta virt. eigenvalues -- 0.64329 0.65459 0.65838 0.66571 0.67236 Beta virt. eigenvalues -- 0.67972 0.68975 0.70190 0.71036 0.71711 Beta virt. eigenvalues -- 0.72411 0.73597 0.74328 0.74775 0.75512 Beta virt. eigenvalues -- 0.75892 0.76720 0.77533 0.77777 0.78247 Beta virt. eigenvalues -- 0.79274 0.80308 0.80791 0.80934 0.82094 Beta virt. eigenvalues -- 0.82212 0.82926 0.83580 0.84119 0.85190 Beta virt. eigenvalues -- 0.85936 0.86418 0.86988 0.87479 0.88266 Beta virt. eigenvalues -- 0.89136 0.89866 0.90517 0.90747 0.91502 Beta virt. eigenvalues -- 0.92214 0.92480 0.92772 0.93883 0.94251 Beta virt. eigenvalues -- 0.95062 0.95436 0.96053 0.96503 0.96955 Beta virt. eigenvalues -- 0.98175 0.99369 0.99650 1.00139 1.00731 Beta virt. eigenvalues -- 1.01496 1.02246 1.03304 1.03602 1.04238 Beta virt. eigenvalues -- 1.05396 1.05858 1.06965 1.07440 1.07984 Beta virt. eigenvalues -- 1.08953 1.09447 1.11194 1.11867 1.12530 Beta virt. eigenvalues -- 1.12702 1.13486 1.13948 1.14256 1.15819 Beta virt. eigenvalues -- 1.15863 1.16492 1.17844 1.18655 1.19307 Beta virt. eigenvalues -- 1.19702 1.20117 1.20342 1.21548 1.22062 Beta virt. eigenvalues -- 1.22502 1.23541 1.24390 1.24741 1.25669 Beta virt. eigenvalues -- 1.26492 1.27606 1.27694 1.29108 1.29838 Beta virt. eigenvalues -- 1.30723 1.32000 1.33372 1.34072 1.35936 Beta virt. eigenvalues -- 1.36092 1.36776 1.36981 1.37995 1.38951 Beta virt. eigenvalues -- 1.39641 1.40024 1.40954 1.41413 1.41909 Beta virt. eigenvalues -- 1.44145 1.44592 1.45589 1.46080 1.46819 Beta virt. eigenvalues -- 1.47117 1.47960 1.49355 1.50278 1.50946 Beta virt. eigenvalues -- 1.51445 1.51883 1.52496 1.53277 1.54500 Beta virt. eigenvalues -- 1.55256 1.56334 1.57191 1.57564 1.58150 Beta virt. eigenvalues -- 1.58907 1.59448 1.59772 1.59988 1.61969 Beta virt. eigenvalues -- 1.62437 1.62989 1.63261 1.64491 1.64686 Beta virt. eigenvalues -- 1.65137 1.66634 1.67334 1.67554 1.68010 Beta virt. eigenvalues -- 1.68191 1.69981 1.70544 1.71258 1.72483 Beta virt. eigenvalues -- 1.73285 1.74332 1.75206 1.75323 1.76869 Beta virt. eigenvalues -- 1.77035 1.77527 1.78610 1.78995 1.79225 Beta virt. eigenvalues -- 1.80331 1.81584 1.82442 1.82938 1.83793 Beta virt. eigenvalues -- 1.84964 1.85170 1.86490 1.88207 1.88721 Beta virt. eigenvalues -- 1.89940 1.90567 1.91008 1.91825 1.92585 Beta virt. eigenvalues -- 1.93306 1.95016 1.97114 1.97559 1.98838 Beta virt. eigenvalues -- 2.00016 2.00845 2.01537 2.02794 2.03485 Beta virt. eigenvalues -- 2.04334 2.04692 2.06106 2.07744 2.08817 Beta virt. eigenvalues -- 2.09537 2.10828 2.12691 2.13292 2.14534 Beta virt. eigenvalues -- 2.15320 2.16314 2.17713 2.18902 2.19728 Beta virt. eigenvalues -- 2.20602 2.21040 2.21973 2.23049 2.24041 Beta virt. eigenvalues -- 2.26093 2.27189 2.28421 2.29839 2.30378 Beta virt. eigenvalues -- 2.31482 2.34454 2.34815 2.36289 2.37961 Beta virt. eigenvalues -- 2.38936 2.39244 2.41815 2.43762 2.45010 Beta virt. eigenvalues -- 2.46829 2.48305 2.51288 2.54199 2.55981 Beta virt. eigenvalues -- 2.56562 2.63818 2.65387 2.66593 2.69558 Beta virt. eigenvalues -- 2.70888 2.73915 2.74813 2.83926 2.87686 Beta virt. eigenvalues -- 2.90701 2.90935 2.92568 2.95813 2.97987 Beta virt. eigenvalues -- 3.03028 3.04472 3.05945 3.07498 3.10386 Beta virt. eigenvalues -- 3.11858 3.13858 3.17185 3.18839 3.22096 Beta virt. eigenvalues -- 3.23124 3.27744 3.28973 3.30909 3.31718 Beta virt. eigenvalues -- 3.32916 3.33699 3.35840 3.36626 3.37637 Beta virt. eigenvalues -- 3.39569 3.40609 3.41508 3.44397 3.46094 Beta virt. eigenvalues -- 3.46827 3.48615 3.49186 3.49965 3.49997 Beta virt. eigenvalues -- 3.51448 3.53969 3.54674 3.55746 3.56585 Beta virt. eigenvalues -- 3.57893 3.58633 3.60258 3.60661 3.61299 Beta virt. eigenvalues -- 3.63897 3.64525 3.65533 3.66726 3.67386 Beta virt. eigenvalues -- 3.67558 3.68524 3.69559 3.70226 3.70869 Beta virt. eigenvalues -- 3.72382 3.72617 3.74011 3.76103 3.77728 Beta virt. eigenvalues -- 3.78789 3.79208 3.79324 3.81555 3.82375 Beta virt. eigenvalues -- 3.83081 3.84389 3.85509 3.86046 3.88906 Beta virt. eigenvalues -- 3.89818 3.90787 3.92201 3.92360 3.93517 Beta virt. eigenvalues -- 3.95618 3.97639 3.98806 3.99952 4.01141 Beta virt. eigenvalues -- 4.02052 4.02894 4.04876 4.05010 4.06206 Beta virt. eigenvalues -- 4.07732 4.09678 4.10145 4.10809 4.11340 Beta virt. eigenvalues -- 4.11832 4.13944 4.15002 4.15917 4.18404 Beta virt. eigenvalues -- 4.20170 4.21984 4.23608 4.24170 4.27329 Beta virt. eigenvalues -- 4.28862 4.30467 4.30776 4.32314 4.32895 Beta virt. eigenvalues -- 4.34454 4.37968 4.39073 4.40763 4.42257 Beta virt. eigenvalues -- 4.43062 4.44904 4.46454 4.48177 4.48603 Beta virt. eigenvalues -- 4.50332 4.51558 4.53752 4.54671 4.55905 Beta virt. eigenvalues -- 4.57510 4.58402 4.60807 4.61890 4.63238 Beta virt. eigenvalues -- 4.65840 4.65914 4.67228 4.69191 4.69909 Beta virt. eigenvalues -- 4.70398 4.73072 4.74644 4.75810 4.77283 Beta virt. eigenvalues -- 4.78760 4.79197 4.80718 4.83320 4.84231 Beta virt. eigenvalues -- 4.86048 4.87808 4.91470 4.91793 4.94717 Beta virt. eigenvalues -- 4.95626 4.95998 4.98913 4.99291 5.00425 Beta virt. eigenvalues -- 5.01416 5.02187 5.05204 5.07569 5.08695 Beta virt. eigenvalues -- 5.10513 5.12843 5.13182 5.15020 5.16214 Beta virt. eigenvalues -- 5.17949 5.18146 5.19340 5.20019 5.21731 Beta virt. eigenvalues -- 5.23291 5.24128 5.26955 5.29048 5.30952 Beta virt. eigenvalues -- 5.31332 5.32706 5.33084 5.34182 5.36608 Beta virt. eigenvalues -- 5.37624 5.39335 5.40943 5.42672 5.44459 Beta virt. eigenvalues -- 5.45692 5.47017 5.48914 5.52918 5.54342 Beta virt. eigenvalues -- 5.56862 5.58367 5.59684 5.61076 5.63800 Beta virt. eigenvalues -- 5.65343 5.68056 5.72124 5.80653 5.83765 Beta virt. eigenvalues -- 5.85091 5.86618 5.88507 5.91032 5.92981 Beta virt. eigenvalues -- 5.96083 5.99105 6.00129 6.03156 6.07533 Beta virt. eigenvalues -- 6.11608 6.12743 6.16254 6.18011 6.33932 Beta virt. eigenvalues -- 6.40252 6.48641 6.51839 6.58142 6.61584 Beta virt. eigenvalues -- 6.63710 6.67948 6.70148 6.72882 6.77691 Beta virt. eigenvalues -- 6.78483 6.85721 7.09465 7.12363 7.24340 Beta virt. eigenvalues -- 7.28377 7.38498 7.56720 7.70832 7.99935 Beta virt. eigenvalues -- 8.34330 16.42438 16.80157 17.48334 17.70701 Beta virt. eigenvalues -- 18.11197 18.18767 19.38410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.087036 0.456154 0.459756 0.457219 -0.732103 -0.013846 2 H 0.456154 0.343782 0.009041 0.008073 -0.076923 -0.007188 3 H 0.459756 0.009041 0.369960 0.002153 -0.016603 -0.023595 4 H 0.457219 0.008073 0.002153 0.375936 -0.096978 0.006418 5 C -0.732103 -0.076923 -0.016603 -0.096978 5.630422 -0.062192 6 C -0.013846 -0.007188 -0.023595 0.006418 -0.062192 6.096639 7 H -0.009950 -0.001806 -0.002209 0.005430 0.001746 0.302107 8 H -0.100203 -0.006674 -0.022074 -0.008005 -0.075287 0.424687 9 C 0.010052 0.004103 0.003482 -0.001520 0.084761 0.094755 10 H -0.002701 0.000137 -0.000514 -0.000186 -0.006282 -0.020638 11 H 0.004163 0.000346 0.000120 0.000315 0.003314 -0.031160 12 C 0.011711 0.000529 0.000328 0.001845 -0.064431 0.055320 13 H 0.004341 0.000206 -0.000218 0.000337 -0.008318 -0.000596 14 H 0.001057 -0.000021 0.000319 -0.000003 0.001138 0.009913 15 H -0.045668 -0.000885 -0.003764 -0.006758 0.063174 0.000862 16 C -0.119378 -0.013177 0.005711 -0.038281 -0.248840 -0.073666 17 H 0.032794 0.001014 0.003117 -0.001496 -0.076194 -0.054009 18 H -0.028932 -0.001468 -0.003288 -0.002049 0.025949 0.005834 19 H -0.051433 -0.004451 -0.001670 -0.014572 -0.070152 0.003903 20 O 0.029719 0.001223 -0.006597 0.039242 -0.655327 0.119674 7 8 9 10 11 12 1 C -0.009950 -0.100203 0.010052 -0.002701 0.004163 0.011711 2 H -0.001806 -0.006674 0.004103 0.000137 0.000346 0.000529 3 H -0.002209 -0.022074 0.003482 -0.000514 0.000120 0.000328 4 H 0.005430 -0.008005 -0.001520 -0.000186 0.000315 0.001845 5 C 0.001746 -0.075287 0.084761 -0.006282 0.003314 -0.064431 6 C 0.302107 0.424687 0.094755 -0.020638 -0.031160 0.055320 7 H 0.563869 -0.074256 -0.156153 0.008695 -0.023123 0.029102 8 H -0.074256 0.521579 0.000485 0.003456 -0.009811 -0.034757 9 C -0.156153 0.000485 5.577186 0.456482 0.450773 0.011360 10 H 0.008695 0.003456 0.456482 0.463437 -0.036052 0.010844 11 H -0.023123 -0.009811 0.450773 -0.036052 0.464378 -0.081497 12 C 0.029102 -0.034757 0.011360 0.010844 -0.081497 6.116620 13 H 0.000738 0.001737 -0.023040 0.006883 -0.007949 0.412170 14 H -0.001074 0.000552 -0.042105 -0.012450 0.004671 0.343219 15 H -0.001575 0.013510 0.010566 0.004841 -0.000674 -0.014661 16 C 0.016929 0.021217 -0.052264 0.015203 -0.003785 -0.008601 17 H 0.001357 -0.003602 -0.005586 -0.017619 0.000065 0.007979 18 H -0.001630 0.007258 -0.005797 -0.001109 -0.000810 0.001372 19 H -0.001423 0.004835 0.003734 0.003949 -0.000263 -0.003524 20 O 0.009261 -0.018757 -0.015332 0.001610 -0.001634 0.009017 13 14 15 16 17 18 1 C 0.004341 0.001057 -0.045668 -0.119378 0.032794 -0.028932 2 H 0.000206 -0.000021 -0.000885 -0.013177 0.001014 -0.001468 3 H -0.000218 0.000319 -0.003764 0.005711 0.003117 -0.003288 4 H 0.000337 -0.000003 -0.006758 -0.038281 -0.001496 -0.002049 5 C -0.008318 0.001138 0.063174 -0.248840 -0.076194 0.025949 6 C -0.000596 0.009913 0.000862 -0.073666 -0.054009 0.005834 7 H 0.000738 -0.001074 -0.001575 0.016929 0.001357 -0.001630 8 H 0.001737 0.000552 0.013510 0.021217 -0.003602 0.007258 9 C -0.023040 -0.042105 0.010566 -0.052264 -0.005586 -0.005797 10 H 0.006883 -0.012450 0.004841 0.015203 -0.017619 -0.001109 11 H -0.007949 0.004671 -0.000674 -0.003785 0.000065 -0.000810 12 C 0.412170 0.343219 -0.014661 -0.008601 0.007979 0.001372 13 H 0.343293 -0.009077 -0.000913 -0.002003 -0.000877 -0.000089 14 H -0.009077 0.388920 -0.007534 0.001635 0.004387 0.000134 15 H -0.000913 -0.007534 0.711045 0.015941 -0.006956 -0.008297 16 C -0.002003 0.001635 0.015941 6.529876 0.382161 0.341966 17 H -0.000877 0.004387 -0.006956 0.382161 0.402009 -0.006173 18 H -0.000089 0.000134 -0.008297 0.341966 -0.006173 0.351030 19 H -0.000366 0.000057 0.017575 0.549917 -0.014334 -0.006381 20 O -0.001936 -0.004363 0.065505 0.111601 0.012878 0.001263 19 20 1 C -0.051433 0.029719 2 H -0.004451 0.001223 3 H -0.001670 -0.006597 4 H -0.014572 0.039242 5 C -0.070152 -0.655327 6 C 0.003903 0.119674 7 H -0.001423 0.009261 8 H 0.004835 -0.018757 9 C 0.003734 -0.015332 10 H 0.003949 0.001610 11 H -0.000263 -0.001634 12 C -0.003524 0.009017 13 H -0.000366 -0.001936 14 H 0.000057 -0.004363 15 H 0.017575 0.065505 16 C 0.549917 0.111601 17 H -0.014334 0.012878 18 H -0.006381 0.001263 19 H 0.438311 -0.011194 20 O -0.011194 9.263072 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.022795 -0.001198 -0.002958 0.006557 -0.035232 0.014477 2 H -0.001198 0.000536 0.000251 -0.001092 0.002674 -0.000646 3 H -0.002958 0.000251 0.000461 -0.001102 0.005311 -0.001867 4 H 0.006557 -0.001092 -0.001102 0.004385 -0.012548 0.003346 5 C -0.035232 0.002674 0.005311 -0.012548 0.062689 -0.031933 6 C 0.014477 -0.000646 -0.001867 0.003346 -0.031933 0.043151 7 H -0.003222 0.000203 0.000428 -0.000332 0.008165 -0.007210 8 H 0.006487 -0.000287 -0.000321 0.000536 -0.014394 0.004093 9 C -0.004131 0.000088 0.000494 -0.000628 -0.003132 0.023212 10 H -0.003132 0.000052 -0.000033 -0.000218 0.001993 0.005722 11 H 0.001305 0.000031 0.000008 0.000121 -0.002140 -0.003923 12 C 0.005165 -0.000098 -0.000074 0.000756 0.003887 -0.000021 13 H 0.000544 -0.000025 -0.000035 0.000070 -0.002558 0.004107 14 H 0.000990 -0.000015 0.000100 0.000062 0.000333 0.000554 15 H -0.005868 0.000196 0.000092 -0.001284 0.002918 -0.001432 16 C 0.001161 -0.000091 -0.000225 -0.000273 0.005979 0.000474 17 H 0.006045 0.000041 0.000039 0.000715 -0.006701 0.001763 18 H 0.000659 -0.000499 -0.000055 0.000269 -0.003685 0.001360 19 H -0.001838 0.000272 -0.000034 -0.000671 0.004616 -0.001094 20 O 0.001842 -0.000672 0.000072 0.002374 -0.003670 -0.000717 7 8 9 10 11 12 1 C -0.003222 0.006487 -0.004131 -0.003132 0.001305 0.005165 2 H 0.000203 -0.000287 0.000088 0.000052 0.000031 -0.000098 3 H 0.000428 -0.000321 0.000494 -0.000033 0.000008 -0.000074 4 H -0.000332 0.000536 -0.000628 -0.000218 0.000121 0.000756 5 C 0.008165 -0.014394 -0.003132 0.001993 -0.002140 0.003887 6 C -0.007210 0.004093 0.023212 0.005722 -0.003923 -0.000021 7 H 0.005016 -0.011068 0.001267 0.003413 -0.003017 0.002832 8 H -0.011068 0.019488 0.001205 -0.003951 0.003729 -0.012238 9 C 0.001267 0.001205 -0.026543 -0.008984 0.039597 -0.149913 10 H 0.003413 -0.003951 -0.008984 0.015465 -0.003954 -0.011020 11 H -0.003017 0.003729 0.039597 -0.003954 0.046934 -0.005193 12 C 0.002832 -0.012238 -0.149913 -0.011020 -0.005193 1.327069 13 H -0.000378 -0.000263 -0.001850 -0.000518 -0.000023 0.017826 14 H -0.000737 0.001881 0.010549 -0.004527 0.002337 -0.026658 15 H 0.001765 -0.003802 -0.001761 0.001246 0.000313 -0.024245 16 C -0.000470 0.000477 0.001114 0.002021 0.000118 -0.005215 17 H -0.001841 0.001411 -0.000666 -0.003891 0.000187 0.011914 18 H -0.000563 0.000573 -0.001023 -0.000739 -0.000029 0.000620 19 H 0.000331 -0.000213 0.000786 0.000656 -0.000074 -0.001340 20 O 0.000440 -0.001531 0.003089 0.002093 -0.000459 -0.016996 13 14 15 16 17 18 1 C 0.000544 0.000990 -0.005868 0.001161 0.006045 0.000659 2 H -0.000025 -0.000015 0.000196 -0.000091 0.000041 -0.000499 3 H -0.000035 0.000100 0.000092 -0.000225 0.000039 -0.000055 4 H 0.000070 0.000062 -0.001284 -0.000273 0.000715 0.000269 5 C -0.002558 0.000333 0.002918 0.005979 -0.006701 -0.003685 6 C 0.004107 0.000554 -0.001432 0.000474 0.001763 0.001360 7 H -0.000378 -0.000737 0.001765 -0.000470 -0.001841 -0.000563 8 H -0.000263 0.001881 -0.003802 0.000477 0.001411 0.000573 9 C -0.001850 0.010549 -0.001761 0.001114 -0.000666 -0.001023 10 H -0.000518 -0.004527 0.001246 0.002021 -0.003891 -0.000739 11 H -0.000023 0.002337 0.000313 0.000118 0.000187 -0.000029 12 C 0.017826 -0.026658 -0.024245 -0.005215 0.011914 0.000620 13 H -0.040470 -0.002650 -0.002532 0.000119 0.000187 0.000122 14 H -0.002650 -0.049198 -0.003625 -0.000970 0.001557 -0.000065 15 H -0.002532 -0.003625 -0.021134 0.000623 -0.002329 -0.000038 16 C 0.000119 -0.000970 0.000623 0.006660 -0.005901 0.000511 17 H 0.000187 0.001557 -0.002329 -0.005901 0.007073 0.000403 18 H 0.000122 -0.000065 -0.000038 0.000511 0.000403 0.003355 19 H -0.000097 -0.000008 0.000399 -0.000589 -0.002177 -0.001116 20 O 0.000874 -0.002912 0.018346 -0.002578 -0.003394 0.000027 19 20 1 C -0.001838 0.001842 2 H 0.000272 -0.000672 3 H -0.000034 0.000072 4 H -0.000671 0.002374 5 C 0.004616 -0.003670 6 C -0.001094 -0.000717 7 H 0.000331 0.000440 8 H -0.000213 -0.001531 9 C 0.000786 0.003089 10 H 0.000656 0.002093 11 H -0.000074 -0.000459 12 C -0.001340 -0.016996 13 H -0.000097 0.000874 14 H -0.000008 -0.002912 15 H 0.000399 0.018346 16 C -0.000589 -0.002578 17 H -0.002177 -0.003394 18 H -0.001116 0.000027 19 H 0.001452 0.000067 20 O 0.000067 0.037632 Mulliken charges and spin densities: 1 2 1 C -1.449789 0.010447 2 H 0.287986 -0.000279 3 H 0.226544 0.000552 4 H 0.272880 0.001045 5 C 2.379126 -0.017428 6 C -0.833222 0.053417 7 H 0.333965 -0.004978 8 H 0.354112 -0.008188 9 C -0.405942 -0.117229 10 H 0.122016 -0.008305 11 H 0.268613 0.075868 12 C -0.803949 1.117058 13 H 0.285677 -0.027550 14 H 0.320624 -0.073000 15 H 0.194665 -0.042152 16 C -1.432162 0.002944 17 H 0.339085 0.004434 18 H 0.331217 0.000087 19 H 0.157481 -0.000670 20 O -0.948925 0.033928 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.662379 0.011765 5 C 2.379126 -0.017428 6 C -0.145146 0.040251 9 C -0.015314 -0.049666 12 C -0.197648 1.016507 16 C -0.604379 0.006795 20 O -0.754260 -0.008224 APT charges: 1 1 C 0.018882 2 H -0.005769 3 H -0.009453 4 H -0.011396 5 C 0.474681 6 C 0.051239 7 H -0.030899 8 H -0.030480 9 C 0.048920 10 H -0.018180 11 H -0.025620 12 C -0.065769 13 H 0.020371 14 H 0.026549 15 H 0.261977 16 C -0.018924 17 H -0.018225 18 H -0.009959 19 H -0.007581 20 O -0.650364 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007736 5 C 0.474681 6 C -0.010140 9 C 0.005119 12 C -0.018849 16 C -0.054689 20 O -0.388387 Electronic spatial extent (au): = 872.7586 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1578 Y= -1.5684 Z= 0.5501 Tot= 2.0256 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9843 YY= -47.8580 ZZ= -45.8082 XY= -2.4006 XZ= 0.1486 YZ= 1.0269 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2325 YY= -1.6412 ZZ= 0.4087 XY= -2.4006 XZ= 0.1486 YZ= 1.0269 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.2343 YYY= -0.8483 ZZZ= -2.6548 XYY= -4.0818 XXY= 2.7999 XXZ= 1.8855 XZZ= -1.2329 YZZ= 1.8299 YYZ= 1.6612 XYZ= 0.2993 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -728.1277 YYYY= -242.1141 ZZZZ= -243.4972 XXXY= 4.7249 XXXZ= -4.3729 YYYX= -7.4639 YYYZ= 0.2464 ZZZX= -2.5796 ZZZY= -1.4082 XXYY= -156.2744 XXZZ= -156.4143 YYZZ= -82.5452 XXYZ= 2.5250 YYXZ= 3.0217 ZZXY= 0.3453 N-N= 3.337964861517D+02 E-N=-1.392257886511D+03 KE= 3.096961571401D+02 Exact polarizability: 88.878 -1.593 76.099 -0.533 0.544 75.108 Approx polarizability: 84.318 -1.117 84.131 -0.782 -0.158 80.870 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00464 5.21850 1.86209 1.74070 2 H(1) 0.00001 0.04552 0.01624 0.01518 3 H(1) -0.00001 -0.06282 -0.02241 -0.02095 4 H(1) -0.00001 -0.04848 -0.01730 -0.01617 5 C(13) -0.00173 -1.94298 -0.69330 -0.64811 6 C(13) 0.01743 19.59735 6.99282 6.53697 7 H(1) -0.00042 -1.88919 -0.67411 -0.63017 8 H(1) -0.00051 -2.26966 -0.80987 -0.75708 9 C(13) -0.02564 -28.82967 -10.28714 -9.61654 10 H(1) 0.00333 14.90334 5.31788 4.97122 11 H(1) 0.03148 140.69687 50.20414 46.93142 12 C(13) 0.03472 39.03326 13.92804 13.02009 13 H(1) -0.01242 -55.53605 -19.81664 -18.52483 14 H(1) -0.01263 -56.43484 -20.13735 -18.82464 15 H(1) -0.00293 -13.07665 -4.66607 -4.36190 16 C(13) -0.00007 -0.08095 -0.02889 -0.02700 17 H(1) 0.00013 0.59729 0.21313 0.19924 18 H(1) 0.00009 0.38639 0.13787 0.12889 19 H(1) -0.00002 -0.08713 -0.03109 -0.02906 20 O(17) 0.00203 -1.22814 -0.43823 -0.40966 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.005005 -0.002639 -0.002366 2 Atom 0.001792 -0.000387 -0.001405 3 Atom 0.001806 -0.001422 -0.000384 4 Atom 0.002692 -0.001172 -0.001521 5 Atom 0.009834 -0.003674 -0.006160 6 Atom 0.032985 -0.016897 -0.016088 7 Atom 0.001664 0.003234 -0.004898 8 Atom 0.001100 -0.003529 0.002429 9 Atom 0.002137 0.013577 -0.015713 10 Atom -0.005410 0.007592 -0.002182 11 Atom -0.006761 0.015362 -0.008601 12 Atom 0.492132 -0.127557 -0.364576 13 Atom -0.025215 -0.020496 0.045711 14 Atom 0.022163 -0.036152 0.013989 15 Atom 0.041344 -0.017158 -0.024186 16 Atom 0.003584 -0.002302 -0.001282 17 Atom 0.002165 -0.003820 0.001655 18 Atom 0.001404 -0.000621 -0.000784 19 Atom 0.002196 -0.001677 -0.000519 20 Atom 0.159139 -0.081068 -0.078071 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002203 -0.002722 0.000805 2 Atom -0.001399 -0.000317 0.000148 3 Atom -0.000661 -0.001889 0.000454 4 Atom -0.000214 -0.000200 0.000060 5 Atom -0.002941 0.000366 0.000009 6 Atom -0.008820 -0.021996 0.003514 7 Atom -0.005312 -0.001436 0.001142 8 Atom -0.003701 -0.007072 0.003451 9 Atom 0.004362 0.007729 0.007066 10 Atom -0.005361 0.004274 -0.011324 11 Atom -0.000434 0.002848 0.005267 12 Atom 0.657503 0.425637 0.270261 13 Atom 0.031189 0.017786 -0.048001 14 Atom 0.002046 -0.041195 0.050429 15 Atom 0.013967 -0.010827 0.002072 16 Atom -0.002437 0.002715 -0.000662 17 Atom -0.002060 0.006342 -0.001969 18 Atom -0.001863 0.001954 -0.001213 19 Atom -0.000319 0.002114 -0.000259 20 Atom 0.023808 -0.035132 -0.005277 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0033 -0.446 -0.159 -0.149 0.0831 -0.6348 0.7682 1 C(13) Bbb -0.0032 -0.426 -0.152 -0.142 0.3843 0.7317 0.5630 Bcc 0.0065 0.873 0.311 0.291 0.9195 -0.2484 -0.3047 Baa -0.0014 -0.766 -0.273 -0.256 0.0875 -0.0236 0.9959 2 H(1) Bbb -0.0011 -0.571 -0.204 -0.191 0.4376 0.8990 -0.0171 Bcc 0.0025 1.338 0.477 0.446 0.8949 -0.4373 -0.0890 Baa -0.0016 -0.852 -0.304 -0.284 -0.0878 0.8804 -0.4661 3 H(1) Bbb -0.0014 -0.769 -0.274 -0.256 0.5168 0.4403 0.7342 Bcc 0.0030 1.621 0.578 0.541 0.8516 -0.1764 -0.4936 Baa -0.0015 -0.820 -0.293 -0.274 0.0397 -0.1381 0.9896 4 H(1) Bbb -0.0012 -0.628 -0.224 -0.209 0.0617 0.9889 0.1355 Bcc 0.0027 1.448 0.517 0.483 0.9973 -0.0557 -0.0478 Baa -0.0062 -0.828 -0.296 -0.276 -0.0300 -0.0387 0.9988 5 C(13) Bbb -0.0043 -0.575 -0.205 -0.192 0.2027 0.9783 0.0440 Bcc 0.0105 1.403 0.501 0.468 0.9788 -0.2037 0.0215 Baa -0.0245 -3.289 -1.173 -1.097 0.3545 -0.0208 0.9348 6 C(13) Bbb -0.0184 -2.469 -0.881 -0.824 0.1539 0.9874 -0.0364 Bcc 0.0429 5.758 2.055 1.921 0.9223 -0.1568 -0.3532 Baa -0.0052 -2.774 -0.990 -0.925 0.1996 -0.0070 0.9799 7 H(1) Bbb -0.0029 -1.532 -0.547 -0.511 0.7329 0.6648 -0.1445 Bcc 0.0081 4.306 1.536 1.436 -0.6504 0.7470 0.1378 Baa -0.0057 -3.052 -1.089 -1.018 0.6825 0.6608 0.3124 8 H(1) Bbb -0.0049 -2.637 -0.941 -0.880 -0.3518 0.6716 -0.6520 Bcc 0.0107 5.688 2.030 1.897 -0.6407 0.3351 0.6908 Baa -0.0194 -2.607 -0.930 -0.870 -0.3040 -0.1609 0.9390 9 C(13) Bbb 0.0017 0.234 0.083 0.078 0.8718 -0.4444 0.2061 Bcc 0.0177 2.373 0.847 0.792 0.3841 0.8813 0.2753 Baa -0.0098 -5.221 -1.863 -1.742 -0.2424 0.4761 0.8453 10 H(1) Bbb -0.0073 -3.908 -1.394 -1.304 0.9257 0.3742 0.0547 Bcc 0.0171 9.129 3.258 3.045 -0.2903 0.7958 -0.5314 Baa -0.0115 -6.118 -2.183 -2.041 -0.5216 -0.1725 0.8356 11 H(1) Bbb -0.0050 -2.670 -0.953 -0.891 0.8531 -0.1135 0.5092 Bcc 0.0165 8.787 3.136 2.931 0.0070 0.9784 0.2064 Baa -0.5446 -73.077 -26.076 -24.376 -0.5199 0.8527 -0.0509 12 C(13) Bbb -0.5400 -72.461 -25.856 -24.170 -0.3059 -0.1303 0.9431 Bcc 1.0846 145.538 51.931 48.546 0.7976 0.5059 0.3286 Baa -0.0728 -38.830 -13.856 -12.952 -0.6023 0.7043 0.3757 13 H(1) Bbb 0.0018 0.983 0.351 0.328 0.7981 0.5400 0.2673 Bcc 0.0709 37.847 13.505 12.624 0.0146 -0.4609 0.8874 Baa -0.0738 -39.359 -14.044 -13.129 -0.2615 0.7787 -0.5703 14 H(1) Bbb 0.0028 1.507 0.538 0.503 0.7555 0.5328 0.3811 Bcc 0.0709 37.852 13.507 12.626 -0.6006 0.3312 0.7277 Baa -0.0281 -14.991 -5.349 -5.000 0.2254 -0.4514 0.8634 15 H(1) Bbb -0.0179 -9.536 -3.403 -3.181 -0.1161 0.8674 0.4838 Bcc 0.0460 24.527 8.752 8.181 0.9673 0.2093 -0.1431 Baa -0.0033 -0.439 -0.157 -0.146 0.4198 0.8612 -0.2865 16 C(13) Bbb -0.0023 -0.311 -0.111 -0.104 -0.2368 0.4087 0.8814 Bcc 0.0056 0.750 0.268 0.250 0.8762 -0.3022 0.3755 Baa -0.0045 -2.380 -0.849 -0.794 0.3380 0.9399 -0.0478 17 H(1) Bbb -0.0044 -2.366 -0.844 -0.789 -0.6249 0.2621 0.7354 Bcc 0.0089 4.746 1.694 1.583 0.7038 -0.2187 0.6759 Baa -0.0020 -1.052 -0.375 -0.351 -0.3070 0.3656 0.8787 18 H(1) Bbb -0.0017 -0.919 -0.328 -0.307 0.5693 0.8104 -0.1383 Bcc 0.0037 1.970 0.703 0.657 0.7627 -0.4578 0.4569 Baa -0.0018 -0.943 -0.337 -0.315 -0.2443 0.7804 0.5756 19 H(1) Bbb -0.0016 -0.862 -0.307 -0.287 -0.4196 -0.6202 0.6628 Bcc 0.0034 1.805 0.644 0.602 0.8742 -0.0796 0.4790 Baa -0.0851 6.159 2.198 2.054 0.0267 0.7316 0.6813 20 O(17) Bbb -0.0815 5.898 2.104 1.967 0.1716 -0.6747 0.7178 Bcc 0.1666 -12.057 -4.302 -4.022 0.9848 0.0977 -0.1435 --------------------------------------------------------------------------------- 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 --- -12.5106 -8.5743 -0.0008 -0.0004 -0.0004 4.0173 Low frequencies --- 65.5838 153.3891 195.4530 Diagonal vibrational polarizability: 12.3755419 9.1141428 13.8134356 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 -- 65.5357 153.3783 195.4434 Red. masses -- 2.5998 1.9082 1.2303 Frc consts -- 0.0066 0.0264 0.0277 IR Inten -- 0.3575 0.4018 3.0380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.09 0.00 0.07 0.00 -0.01 0.01 -0.01 2 1 -0.01 0.04 -0.19 0.07 0.09 -0.03 -0.06 -0.03 -0.13 3 1 -0.13 0.13 -0.07 -0.01 0.10 0.01 0.00 0.14 0.01 4 1 -0.02 0.04 -0.11 -0.05 0.12 0.02 0.02 -0.07 0.07 5 6 0.01 -0.02 0.03 -0.02 -0.03 0.01 -0.01 -0.01 0.00 6 6 -0.01 -0.03 0.10 0.02 -0.09 0.02 0.01 -0.05 0.02 7 1 -0.03 -0.04 0.20 0.00 -0.10 0.14 0.00 -0.05 0.09 8 1 0.01 -0.13 0.07 0.08 -0.19 0.00 0.05 -0.11 0.01 9 6 -0.02 0.07 0.06 -0.01 0.01 -0.04 -0.02 0.00 -0.05 10 1 -0.04 0.29 0.13 -0.08 -0.04 -0.06 -0.11 -0.11 -0.07 11 1 0.00 -0.05 0.21 -0.06 0.12 -0.13 -0.05 0.08 -0.15 12 6 -0.05 0.03 -0.24 0.16 0.10 0.01 0.06 0.04 0.05 13 1 0.13 -0.09 -0.31 -0.14 -0.05 -0.07 0.48 0.32 0.19 14 1 -0.26 0.07 -0.43 0.62 0.40 0.24 -0.40 -0.28 -0.18 15 1 -0.07 -0.07 0.10 -0.19 -0.15 -0.11 0.08 0.04 0.25 16 6 0.15 -0.07 0.01 0.00 -0.02 0.01 0.01 0.04 0.01 17 1 0.18 -0.15 0.11 -0.04 -0.15 0.01 -0.06 -0.14 -0.01 18 1 0.24 -0.07 -0.05 0.15 0.01 0.00 0.22 0.08 0.03 19 1 0.15 -0.04 -0.03 -0.08 0.10 0.01 -0.11 0.21 0.00 20 8 -0.05 -0.01 0.11 -0.13 -0.05 0.00 -0.04 -0.03 -0.03 4 5 6 A A A Frequencies -- 228.6580 248.8375 289.2317 Red. masses -- 1.2090 1.3254 2.0346 Frc consts -- 0.0372 0.0484 0.1003 IR Inten -- 0.2106 0.5201 0.5883 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 0.01 0.04 0.00 0.12 0.05 0.11 2 1 0.25 0.18 0.34 -0.19 -0.09 -0.38 0.20 0.09 0.18 3 1 -0.06 -0.34 -0.04 0.12 0.49 0.05 0.28 0.03 0.09 4 1 -0.14 0.34 -0.25 0.10 -0.24 0.34 0.00 0.13 0.22 5 6 -0.01 -0.01 -0.02 -0.01 0.00 -0.02 0.02 -0.04 -0.05 6 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 0.01 -0.04 7 1 0.01 -0.02 -0.01 0.02 -0.02 0.00 -0.09 -0.01 -0.08 8 1 -0.02 -0.02 -0.01 -0.05 -0.04 -0.01 -0.06 0.05 -0.03 9 6 0.03 0.01 0.03 0.06 0.01 0.09 0.02 0.10 0.08 10 1 0.06 0.05 0.04 0.14 0.11 0.11 0.13 0.20 0.10 11 1 -0.02 0.02 0.09 0.01 -0.05 0.22 -0.01 0.03 0.24 12 6 0.07 0.03 0.01 0.07 0.00 -0.01 -0.10 0.04 0.03 13 1 0.27 0.11 0.04 0.13 -0.05 -0.04 -0.15 0.01 0.02 14 1 -0.17 -0.09 -0.13 -0.01 0.02 -0.08 -0.24 -0.08 -0.02 15 1 -0.02 -0.02 0.06 0.01 0.02 0.04 -0.07 -0.10 -0.15 16 6 -0.04 -0.04 -0.02 -0.09 -0.03 -0.02 0.00 -0.09 -0.05 17 1 0.06 0.22 -0.01 -0.03 0.18 -0.05 -0.11 -0.43 -0.04 18 1 -0.35 -0.09 -0.02 -0.35 -0.07 -0.02 0.35 -0.05 -0.15 19 1 0.14 -0.29 -0.02 0.03 -0.23 0.02 -0.20 0.15 0.02 20 8 -0.04 -0.01 -0.01 -0.02 0.00 -0.03 -0.04 -0.06 -0.09 7 8 9 A A A Frequencies -- 313.7621 356.6254 399.1331 Red. masses -- 1.6917 2.3792 1.9292 Frc consts -- 0.0981 0.1783 0.1811 IR Inten -- 0.1296 3.2216 30.9246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 -0.02 0.02 0.13 -0.07 -0.01 0.01 0.13 2 1 -0.05 -0.01 0.09 0.22 0.19 -0.11 -0.08 0.01 0.21 3 1 -0.11 -0.19 -0.04 -0.08 0.14 -0.06 0.18 -0.01 0.11 4 1 -0.05 0.02 -0.15 -0.08 0.28 -0.12 -0.05 -0.01 0.25 5 6 -0.04 0.02 -0.01 0.03 0.01 -0.01 -0.07 0.06 -0.01 6 6 -0.03 0.03 -0.04 -0.01 -0.07 0.13 -0.07 0.01 0.02 7 1 0.04 0.05 -0.19 0.01 -0.05 0.38 0.00 0.03 -0.03 8 1 -0.13 0.14 -0.01 0.02 -0.34 0.06 -0.12 0.04 0.03 9 6 0.05 -0.05 0.09 -0.08 -0.03 0.02 -0.09 -0.08 0.01 10 1 0.15 0.06 0.12 -0.22 -0.07 0.01 -0.12 -0.09 0.01 11 1 0.01 -0.10 0.23 -0.03 0.00 -0.09 -0.06 -0.07 -0.03 12 6 0.13 -0.03 -0.04 -0.06 -0.01 0.01 0.04 -0.04 -0.04 13 1 0.25 -0.12 -0.09 -0.03 0.00 0.01 0.23 -0.02 -0.03 14 1 0.11 0.11 -0.12 0.06 0.09 0.06 0.24 0.22 0.01 15 1 0.05 0.09 0.07 0.25 0.21 0.02 0.22 0.27 0.40 16 6 -0.10 0.00 -0.02 -0.11 -0.08 -0.01 0.11 -0.05 -0.05 17 1 -0.26 -0.37 -0.07 -0.22 -0.22 -0.12 0.23 -0.09 0.17 18 1 0.30 0.06 -0.05 -0.08 -0.09 -0.10 0.10 -0.09 -0.24 19 1 -0.36 0.31 0.06 -0.21 -0.06 0.18 0.24 -0.17 -0.13 20 8 0.04 0.05 0.05 0.18 0.03 -0.05 0.00 0.06 -0.09 10 11 12 A A A Frequencies -- 415.0859 440.8942 467.5663 Red. masses -- 1.4802 1.5624 2.9019 Frc consts -- 0.1503 0.1789 0.3738 IR Inten -- 53.2672 41.1986 15.7297 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.02 0.00 -0.08 -0.01 -0.10 0.03 -0.03 2 1 0.19 0.09 -0.07 -0.15 -0.10 0.10 -0.03 0.03 -0.17 3 1 0.01 0.09 -0.01 0.02 -0.21 -0.03 -0.39 0.08 0.00 4 1 -0.06 0.15 0.00 0.11 -0.15 -0.09 -0.03 0.05 -0.22 5 6 0.01 -0.09 0.00 0.02 0.06 -0.03 0.01 0.01 0.15 6 6 -0.04 -0.01 -0.06 0.09 -0.02 0.03 0.06 0.12 0.02 7 1 -0.10 -0.04 -0.22 0.09 -0.01 0.28 0.02 0.09 -0.28 8 1 -0.07 0.15 -0.02 0.16 -0.24 -0.03 0.08 0.44 0.10 9 6 -0.02 0.01 0.01 0.08 0.06 -0.02 0.07 0.03 -0.01 10 1 0.05 0.07 0.02 0.09 0.09 -0.01 0.04 -0.01 -0.02 11 1 -0.04 -0.04 0.09 0.11 0.01 0.02 0.13 0.01 -0.07 12 6 -0.04 0.00 -0.03 -0.05 0.00 0.00 0.01 -0.01 -0.02 13 1 -0.05 -0.01 -0.03 -0.24 0.00 0.01 -0.05 -0.04 -0.03 14 1 0.17 0.14 0.08 0.08 -0.03 0.13 0.03 0.00 0.00 15 1 0.30 0.09 0.69 0.17 0.13 0.65 0.13 0.11 0.11 16 6 -0.01 0.08 0.02 -0.05 -0.03 -0.04 0.00 -0.09 0.19 17 1 -0.02 0.18 -0.06 -0.09 -0.11 -0.06 -0.02 -0.22 0.23 18 1 -0.02 0.13 0.24 -0.05 -0.05 -0.14 0.01 -0.13 0.00 19 1 -0.02 0.17 -0.07 -0.08 -0.06 0.08 0.00 -0.16 0.31 20 8 0.02 -0.09 0.03 -0.08 0.04 0.00 -0.03 -0.08 -0.21 13 14 15 A A A Frequencies -- 540.4623 587.4058 728.2156 Red. masses -- 2.1454 1.2081 2.9117 Frc consts -- 0.3692 0.2456 0.9097 IR Inten -- 5.0698 25.9646 1.8095 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.05 -0.07 -0.02 0.00 0.00 -0.15 0.02 0.08 2 1 0.07 -0.07 -0.04 -0.02 0.00 -0.01 -0.05 0.05 0.06 3 1 0.17 -0.09 -0.08 -0.04 0.00 0.01 -0.09 0.09 0.08 4 1 0.24 -0.12 -0.10 -0.01 0.00 -0.01 -0.28 0.11 0.18 5 6 0.12 0.03 -0.02 -0.01 0.00 0.01 -0.04 -0.06 -0.02 6 6 0.00 0.10 0.10 0.02 -0.01 -0.03 0.08 0.13 0.14 7 1 -0.02 0.09 -0.15 0.01 -0.01 0.07 0.06 0.12 0.06 8 1 -0.14 0.29 0.15 0.08 -0.09 -0.05 0.03 0.18 0.16 9 6 -0.09 -0.05 0.07 0.02 0.01 -0.02 0.11 0.06 0.04 10 1 -0.30 -0.19 0.03 0.15 0.19 0.03 -0.19 -0.22 -0.04 11 1 0.06 0.00 -0.20 0.07 -0.17 0.20 0.33 0.15 -0.38 12 6 -0.03 -0.02 -0.02 -0.11 -0.05 -0.03 -0.03 -0.04 -0.02 13 1 0.37 0.04 0.00 0.50 0.50 0.26 0.14 -0.02 -0.01 14 1 0.12 0.28 -0.05 0.35 0.21 0.23 0.06 0.10 -0.01 15 1 -0.13 -0.21 0.05 -0.06 -0.03 -0.17 0.03 -0.08 -0.03 16 6 -0.03 0.00 -0.02 0.00 -0.01 0.02 -0.02 0.02 -0.22 17 1 -0.15 -0.01 -0.21 0.01 -0.01 0.04 -0.01 0.08 -0.23 18 1 -0.14 -0.02 -0.03 0.02 0.00 0.02 -0.01 0.04 -0.13 19 1 -0.10 -0.05 0.20 0.00 0.01 0.00 -0.01 0.07 -0.32 20 8 -0.10 -0.01 0.00 0.00 0.00 0.00 0.04 -0.14 0.03 16 17 18 A A A Frequencies -- 854.4280 866.5907 903.7550 Red. masses -- 1.4927 2.2473 1.9384 Frc consts -- 0.6421 0.9943 0.9328 IR Inten -- 2.2801 0.5998 6.0272 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 0.06 -0.04 -0.06 -0.03 0.05 0.04 2 1 -0.05 0.00 0.00 0.21 0.02 -0.04 -0.20 -0.01 0.04 3 1 -0.12 0.01 0.04 0.23 0.04 -0.06 -0.19 -0.04 0.04 4 1 0.04 -0.01 -0.04 -0.11 0.07 0.11 0.15 -0.06 -0.13 5 6 0.05 0.03 0.05 -0.06 -0.01 -0.03 0.05 0.09 0.03 6 6 0.01 -0.03 0.08 -0.12 0.21 0.08 0.03 0.09 -0.10 7 1 0.06 -0.03 -0.23 -0.11 0.24 0.52 0.08 0.12 0.32 8 1 0.02 0.27 0.15 0.03 -0.21 -0.04 0.27 -0.25 -0.19 9 6 -0.07 -0.06 -0.06 -0.01 0.01 -0.09 -0.11 -0.06 -0.01 10 1 -0.02 0.38 0.07 0.17 0.23 -0.03 0.26 -0.03 -0.02 11 1 -0.11 -0.25 0.31 0.11 -0.23 0.13 -0.16 -0.14 0.20 12 6 0.05 0.04 -0.03 0.12 -0.08 -0.01 -0.01 0.03 0.07 13 1 -0.29 0.30 0.11 -0.11 0.03 0.06 0.14 -0.28 -0.11 14 1 0.05 -0.36 0.16 0.11 -0.34 0.10 -0.15 0.32 -0.18 15 1 0.00 -0.05 0.00 0.00 -0.03 0.03 0.03 -0.17 0.04 16 6 0.01 0.04 -0.10 -0.02 -0.03 0.04 0.01 0.04 -0.03 17 1 -0.07 -0.04 -0.18 0.03 0.03 0.09 -0.02 -0.04 -0.05 18 1 -0.08 -0.01 -0.26 0.05 0.01 0.16 -0.03 0.00 -0.19 19 1 -0.02 -0.05 0.10 -0.01 0.05 -0.10 0.01 -0.05 0.10 20 8 0.01 -0.03 0.01 -0.01 -0.05 0.00 0.02 -0.14 0.01 19 20 21 A A A Frequencies -- 944.9328 965.2546 984.4825 Red. masses -- 1.4949 2.0010 1.9380 Frc consts -- 0.7864 1.0984 1.1067 IR Inten -- 0.8558 4.7432 27.7160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.07 -0.03 0.04 0.06 0.02 0.04 0.05 -0.09 2 1 -0.38 0.05 0.34 -0.22 -0.02 0.04 -0.23 0.01 0.18 3 1 0.32 -0.13 -0.09 -0.13 -0.09 0.01 0.36 -0.16 -0.15 4 1 -0.10 -0.07 0.23 0.30 -0.11 -0.19 0.14 -0.13 0.03 5 6 0.06 0.03 -0.08 0.01 0.09 0.01 -0.11 0.09 -0.06 6 6 -0.02 0.00 0.00 -0.15 -0.05 -0.02 0.08 -0.01 0.02 7 1 -0.03 -0.01 -0.01 -0.36 -0.12 0.00 0.37 0.09 -0.12 8 1 -0.10 -0.03 -0.01 -0.28 -0.10 -0.02 -0.14 0.07 0.05 9 6 0.00 0.01 0.00 0.08 0.11 0.00 0.00 -0.06 0.04 10 1 -0.05 0.02 0.01 -0.10 -0.07 -0.05 -0.17 0.02 0.07 11 1 0.01 0.00 -0.01 0.03 0.25 -0.18 0.05 -0.05 -0.03 12 6 0.01 -0.01 -0.01 0.03 -0.11 -0.03 -0.02 0.08 -0.03 13 1 -0.03 0.05 0.02 0.05 0.01 0.04 -0.14 0.20 0.04 14 1 0.03 -0.08 0.03 0.15 -0.21 0.10 -0.02 -0.04 0.04 15 1 0.01 -0.06 0.01 0.02 -0.05 -0.03 0.06 0.10 -0.05 16 6 0.09 -0.04 0.06 -0.01 0.08 0.01 -0.08 0.00 0.06 17 1 -0.14 0.07 -0.39 0.01 -0.14 0.17 0.13 -0.04 0.45 18 1 -0.12 -0.02 0.34 -0.03 -0.01 -0.41 0.13 0.01 -0.04 19 1 -0.12 0.05 0.38 0.07 -0.14 0.17 0.08 -0.01 -0.25 20 8 0.02 -0.03 -0.01 0.03 -0.09 0.03 0.03 -0.11 0.03 22 23 24 A A A Frequencies -- 1019.4785 1073.7376 1104.0206 Red. masses -- 1.3290 1.5202 2.2365 Frc consts -- 0.8138 1.0326 1.6061 IR Inten -- 0.6362 6.1892 0.9058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 -0.07 0.04 0.06 -0.06 -0.03 -0.02 -0.03 2 1 0.28 0.04 0.00 -0.22 0.01 0.16 0.04 0.02 0.04 3 1 0.33 0.10 -0.08 0.26 -0.17 -0.11 0.12 0.02 -0.03 4 1 -0.37 0.13 0.28 0.18 -0.14 0.01 -0.13 0.03 0.10 5 6 -0.04 0.01 -0.01 -0.06 -0.03 0.08 0.01 0.01 0.00 6 6 0.00 -0.02 0.01 -0.02 -0.04 0.09 0.14 0.00 -0.06 7 1 0.02 -0.02 -0.05 -0.25 -0.12 -0.10 0.15 0.01 -0.05 8 1 0.11 0.07 0.02 0.34 0.27 0.14 0.30 0.09 -0.05 9 6 0.03 0.00 -0.02 0.01 0.04 -0.09 -0.16 0.16 0.05 10 1 0.12 -0.05 -0.04 0.29 0.04 -0.10 -0.40 0.28 0.09 11 1 -0.03 0.02 0.02 -0.09 -0.01 0.12 -0.42 0.33 0.10 12 6 -0.02 0.01 0.02 -0.01 -0.03 0.06 0.06 -0.17 0.01 13 1 0.05 -0.06 -0.03 0.17 -0.26 -0.07 0.14 -0.18 0.02 14 1 -0.04 0.12 -0.05 -0.05 0.19 -0.09 0.14 -0.25 0.09 15 1 0.00 -0.03 0.00 0.03 0.34 -0.12 0.00 -0.04 0.02 16 6 0.02 0.10 0.03 -0.01 -0.02 -0.04 -0.03 0.00 0.01 17 1 -0.06 -0.20 0.07 0.00 0.05 -0.07 0.04 0.00 0.11 18 1 -0.11 -0.03 -0.44 0.00 0.00 0.03 0.04 0.01 -0.01 19 1 0.04 -0.18 0.41 -0.02 0.05 -0.12 0.02 0.00 -0.10 20 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1152.7100 1201.5772 1216.3786 Red. masses -- 1.5889 1.4236 1.7944 Frc consts -- 1.2439 1.2110 1.5642 IR Inten -- 32.1301 1.3506 21.8078 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.00 0.01 0.03 -0.01 -0.03 0.04 -0.05 2 1 0.16 -0.03 -0.12 -0.09 -0.01 0.02 -0.15 0.04 0.17 3 1 -0.02 0.02 0.01 0.01 -0.08 -0.02 0.20 -0.10 -0.08 4 1 0.09 0.00 -0.11 0.08 -0.05 -0.02 0.01 -0.09 0.12 5 6 -0.13 0.04 0.08 -0.05 -0.11 0.02 0.06 -0.10 0.11 6 6 -0.01 0.01 -0.05 0.06 0.02 -0.07 -0.03 0.05 -0.05 7 1 0.32 0.13 0.08 -0.25 -0.08 0.04 -0.20 0.00 0.19 8 1 0.04 -0.05 -0.06 0.08 -0.09 -0.10 0.40 -0.02 -0.09 9 6 0.03 -0.01 0.05 -0.07 0.02 0.05 0.01 -0.07 0.11 10 1 -0.05 -0.13 0.02 -0.27 0.13 0.10 0.15 -0.40 0.01 11 1 -0.23 0.25 -0.01 0.60 -0.40 -0.16 -0.24 0.23 -0.02 12 6 -0.01 0.00 -0.04 0.04 0.01 0.01 0.00 0.03 -0.09 13 1 -0.04 0.13 0.03 -0.04 0.00 0.01 -0.16 0.31 0.06 14 1 0.06 -0.10 0.06 -0.03 -0.04 -0.01 0.08 -0.22 0.10 15 1 0.05 0.52 -0.16 0.02 0.32 -0.10 -0.02 -0.11 0.03 16 6 0.09 -0.02 -0.04 0.03 0.05 0.01 -0.04 0.03 -0.02 17 1 -0.11 0.05 -0.41 -0.06 -0.10 -0.06 0.01 -0.02 0.07 18 1 -0.15 -0.02 0.11 -0.08 -0.01 -0.16 0.05 0.01 -0.17 19 1 -0.09 0.07 0.22 0.03 -0.06 0.15 0.05 -0.04 -0.12 20 8 -0.02 -0.05 0.01 -0.01 0.01 0.01 0.00 0.04 -0.02 28 29 30 A A A Frequencies -- 1270.9136 1309.0162 1346.2376 Red. masses -- 2.3661 1.5705 1.3554 Frc consts -- 2.2517 1.5855 1.4473 IR Inten -- 19.8666 18.1195 22.3281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 -0.07 0.01 -0.03 0.04 0.01 -0.02 0.00 2 1 0.27 0.07 0.12 0.05 -0.05 -0.14 -0.12 -0.04 0.07 3 1 0.27 0.18 -0.06 -0.10 0.09 0.06 -0.18 0.08 0.03 4 1 -0.24 0.05 0.17 -0.04 0.12 -0.13 -0.17 0.12 0.10 5 6 0.09 0.21 0.20 -0.05 0.11 -0.14 0.08 -0.02 -0.06 6 6 -0.01 -0.05 -0.08 0.03 -0.03 0.03 0.09 0.06 0.03 7 1 -0.37 -0.17 -0.03 -0.44 -0.18 -0.05 -0.41 -0.11 -0.02 8 1 -0.15 -0.11 -0.08 0.53 0.25 0.05 -0.33 -0.15 0.00 9 6 0.00 0.01 0.02 -0.06 0.01 0.07 0.01 -0.05 -0.02 10 1 -0.14 0.02 0.04 0.29 -0.28 -0.03 0.04 0.00 -0.01 11 1 0.30 -0.19 -0.08 0.12 -0.06 -0.07 -0.32 0.15 0.11 12 6 0.01 0.01 0.01 0.01 0.01 -0.04 0.00 0.00 -0.01 13 1 -0.03 0.03 0.02 -0.05 0.12 0.02 -0.03 0.05 0.01 14 1 -0.02 0.02 -0.02 0.04 -0.14 0.05 -0.01 0.03 -0.02 15 1 0.02 0.09 -0.02 0.01 0.01 -0.01 0.04 0.59 -0.17 16 6 -0.03 -0.07 -0.04 0.01 -0.03 0.01 -0.02 0.01 0.02 17 1 0.05 0.23 -0.08 0.06 0.04 0.08 0.00 0.00 0.06 18 1 0.11 0.00 0.09 0.01 0.01 0.19 0.09 0.01 -0.04 19 1 -0.06 0.16 -0.32 -0.06 0.02 0.10 0.06 -0.07 -0.02 20 8 -0.01 -0.04 -0.01 0.01 -0.03 0.02 -0.04 -0.03 0.03 31 32 33 A A A Frequencies -- 1381.0736 1400.7158 1417.8281 Red. masses -- 1.3324 1.3208 1.5476 Frc consts -- 1.4974 1.5269 1.8329 IR Inten -- 5.2119 11.1345 25.7045 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.05 0.02 0.03 -0.04 -0.01 0.03 2 1 -0.04 0.01 0.10 0.23 0.05 -0.22 0.03 0.00 -0.05 3 1 -0.08 0.03 0.00 0.28 -0.13 -0.02 0.07 0.06 0.03 4 1 -0.06 0.00 0.10 0.19 -0.13 -0.18 0.00 0.03 -0.11 5 6 0.06 -0.02 0.02 -0.06 0.00 0.00 0.11 0.00 -0.08 6 6 0.00 -0.03 0.02 0.09 0.02 0.02 -0.11 -0.02 0.01 7 1 0.41 0.09 -0.07 -0.24 -0.08 -0.05 0.27 0.09 -0.05 8 1 -0.29 -0.05 0.03 -0.31 -0.09 0.02 0.42 0.06 -0.02 9 6 -0.11 0.09 0.02 -0.04 0.01 0.00 0.03 0.00 0.00 10 1 0.60 -0.31 -0.14 0.22 -0.11 -0.05 -0.19 0.01 0.02 11 1 0.21 -0.11 -0.10 -0.09 0.03 0.03 0.08 -0.07 0.03 12 6 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 0.01 0.01 13 1 0.08 -0.05 -0.05 -0.01 0.02 0.00 0.03 -0.05 -0.02 14 1 0.07 -0.21 0.11 0.01 -0.04 0.01 0.01 -0.01 0.03 15 1 0.01 0.19 -0.06 -0.01 -0.19 0.06 0.03 0.35 -0.10 16 6 -0.02 0.01 -0.01 0.03 -0.01 0.09 -0.02 -0.01 0.11 17 1 0.01 0.02 0.02 -0.16 0.07 -0.31 -0.16 0.18 -0.27 18 1 0.07 0.02 -0.02 -0.12 -0.12 -0.35 0.15 -0.09 -0.40 19 1 0.03 -0.05 -0.01 0.03 0.20 -0.28 0.14 0.06 -0.35 20 8 -0.02 -0.01 0.00 0.02 0.01 -0.01 -0.03 -0.02 0.02 34 35 36 A A A Frequencies -- 1426.2195 1465.6287 1471.8024 Red. masses -- 1.3191 1.1317 1.0850 Frc consts -- 1.5809 1.4323 1.3847 IR Inten -- 19.2325 6.8361 5.2077 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.02 -0.06 0.00 -0.01 0.00 -0.01 0.00 -0.01 2 1 -0.41 -0.13 0.25 0.02 0.02 0.06 0.07 0.04 0.08 3 1 -0.41 0.12 0.02 0.02 0.08 0.01 -0.02 0.05 0.00 4 1 -0.27 0.24 0.24 0.03 -0.02 -0.04 0.06 -0.07 0.00 5 6 -0.06 0.01 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.00 0.03 0.02 -0.02 0.03 0.04 7 1 -0.02 -0.02 -0.04 -0.08 -0.01 -0.23 0.00 0.00 -0.40 8 1 0.03 -0.01 -0.01 0.07 -0.24 -0.06 0.18 -0.37 -0.09 9 6 0.00 0.01 0.00 0.03 0.01 -0.02 -0.01 -0.05 0.02 10 1 0.00 -0.02 0.00 -0.25 -0.25 -0.07 0.24 0.44 0.14 11 1 0.02 -0.01 0.00 -0.04 -0.16 0.31 0.03 0.23 -0.42 12 6 0.00 0.00 0.00 -0.04 0.08 -0.01 -0.01 0.01 0.00 13 1 0.00 0.00 0.00 0.32 -0.34 -0.24 0.09 -0.08 -0.05 14 1 0.00 0.00 0.00 0.13 -0.37 0.34 0.02 -0.08 0.08 15 1 -0.02 -0.23 0.07 -0.01 -0.03 0.00 0.00 0.02 0.00 16 6 0.03 -0.02 0.06 0.01 0.01 -0.01 0.01 -0.01 -0.01 17 1 -0.10 0.05 -0.21 -0.01 -0.15 0.05 0.10 0.10 0.10 18 1 -0.18 -0.12 -0.27 -0.13 0.01 0.10 -0.08 -0.04 -0.09 19 1 -0.03 0.24 -0.23 0.02 0.01 -0.03 -0.14 0.16 0.07 20 8 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1481.4113 1490.9550 1498.5312 Red. masses -- 1.0930 1.1000 1.0506 Frc consts -- 1.4132 1.4407 1.3900 IR Inten -- 0.2549 6.6036 2.9524 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 -0.01 0.03 -0.02 2 1 0.19 0.13 0.39 0.14 0.10 0.30 0.32 0.13 0.00 3 1 -0.07 0.36 0.04 -0.08 0.27 0.03 -0.35 -0.29 -0.02 4 1 0.19 -0.20 -0.09 0.13 -0.15 -0.05 0.09 -0.34 0.44 5 6 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.01 0.00 -0.03 6 6 -0.01 0.01 0.02 0.01 -0.03 -0.04 0.00 0.00 0.00 7 1 0.05 0.02 -0.21 -0.04 -0.01 0.47 -0.02 0.00 0.06 8 1 0.08 -0.17 -0.03 -0.12 0.44 0.09 0.02 0.07 0.01 9 6 0.00 0.03 0.00 0.00 -0.04 0.00 0.01 0.01 -0.01 10 1 -0.04 -0.18 -0.06 0.09 0.23 0.07 -0.11 -0.13 -0.04 11 1 -0.01 -0.06 0.14 0.00 0.10 -0.19 -0.02 -0.07 0.13 12 6 0.03 -0.05 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 13 1 -0.21 0.21 0.14 0.16 -0.16 -0.11 0.00 0.00 0.00 14 1 -0.07 0.22 -0.20 0.05 -0.17 0.15 0.00 0.00 0.00 15 1 0.00 0.04 -0.01 0.00 0.05 -0.02 0.01 0.05 -0.01 16 6 0.02 0.01 0.00 0.01 0.01 0.01 0.01 -0.03 0.00 17 1 -0.03 -0.28 0.09 -0.04 -0.16 0.03 0.18 0.27 0.13 18 1 -0.31 -0.03 0.09 -0.19 -0.03 0.00 -0.02 -0.07 -0.19 19 1 0.01 0.11 -0.14 0.01 0.08 -0.12 -0.23 0.23 0.15 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1504.1241 1520.5551 2967.9795 Red. masses -- 1.0900 1.0579 1.0721 Frc consts -- 1.4529 1.4411 5.5644 IR Inten -- 2.9735 5.9372 24.0766 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.00 2 1 0.15 0.10 0.34 -0.16 -0.04 0.16 0.00 0.00 0.00 3 1 -0.16 0.25 0.03 0.23 0.34 0.03 0.00 0.00 0.00 4 1 0.16 -0.19 0.01 0.03 0.15 -0.37 0.00 0.00 0.00 5 6 -0.07 0.00 -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 6 6 0.02 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 7 1 -0.07 -0.02 -0.07 0.03 0.01 0.08 0.02 -0.06 0.01 8 1 0.01 -0.06 -0.01 -0.09 0.05 0.02 -0.01 0.01 -0.05 9 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.05 -0.05 -0.03 10 1 -0.01 0.01 0.00 -0.07 -0.11 -0.04 -0.02 0.02 -0.13 11 1 -0.01 0.01 0.01 -0.02 -0.05 0.11 0.57 0.67 0.46 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 -0.01 -0.13 0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 0.00 0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 17 1 -0.11 0.26 -0.30 0.26 0.41 0.17 0.00 0.00 0.00 18 1 0.55 0.09 -0.01 0.06 -0.06 -0.25 0.00 0.00 0.00 19 1 0.18 -0.37 0.15 -0.31 0.23 0.28 0.00 0.00 0.00 20 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3043.3562 3046.1666 3053.8062 Red. masses -- 1.0461 1.0472 1.0376 Frc consts -- 5.7085 5.7252 5.7013 IR Inten -- 31.6541 7.4653 23.1814 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.01 0.04 -0.01 -0.02 2 1 0.00 -0.01 0.00 0.07 -0.24 0.05 -0.15 0.51 -0.10 3 1 0.00 0.00 0.00 -0.03 0.03 -0.24 0.06 -0.07 0.52 4 1 0.01 0.01 0.00 0.15 0.14 0.08 -0.35 -0.32 -0.18 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.00 -0.01 -0.02 7 1 0.13 -0.40 0.03 -0.14 0.42 -0.03 -0.06 0.17 -0.01 8 1 -0.04 0.13 -0.47 0.04 -0.13 0.50 0.02 -0.06 0.23 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.03 0.11 0.00 0.01 -0.04 0.00 0.01 -0.02 11 1 -0.02 -0.02 -0.02 0.03 0.03 0.02 0.01 0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.04 0.00 -0.01 0.03 0.00 0.00 0.01 17 1 0.36 -0.13 -0.20 0.29 -0.10 -0.16 0.14 -0.05 -0.08 18 1 -0.08 0.47 -0.10 -0.06 0.37 -0.07 -0.03 0.17 -0.03 19 1 -0.29 -0.21 -0.12 -0.23 -0.16 -0.10 -0.11 -0.07 -0.05 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 -- 3077.5088 3095.3133 3118.4099 Red. masses -- 1.0900 1.0996 1.1015 Frc consts -- 6.0825 6.2074 6.3110 IR Inten -- 6.8620 35.7912 26.2106 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 2 1 0.00 -0.01 0.00 0.01 -0.05 0.01 0.03 -0.09 0.02 3 1 0.00 0.00 0.02 0.01 -0.01 0.06 0.01 -0.01 0.06 4 1 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.04 -0.03 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.04 0.02 0.02 -0.06 0.05 0.00 0.00 0.00 7 1 -0.13 0.41 -0.02 -0.19 0.59 -0.02 -0.01 0.03 0.00 8 1 -0.02 0.05 -0.25 -0.04 0.14 -0.57 0.00 0.00 0.00 9 6 -0.01 0.01 -0.07 0.00 -0.01 0.04 0.00 0.00 -0.01 10 1 0.04 -0.24 0.81 -0.02 0.14 -0.47 0.01 -0.02 0.09 11 1 0.07 0.08 0.04 -0.03 -0.04 -0.01 0.01 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 -0.03 0.00 -0.01 0.02 0.00 0.00 0.00 14 1 0.02 -0.01 -0.02 -0.01 0.01 0.02 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.06 -0.07 -0.02 17 1 0.04 -0.01 -0.02 0.00 0.00 0.00 -0.61 0.20 0.35 18 1 0.01 -0.09 0.02 0.00 0.01 0.00 -0.10 0.63 -0.14 19 1 0.03 0.02 0.02 -0.04 -0.03 -0.02 0.02 -0.01 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 -- 3129.3097 3132.0496 3135.6720 Red. masses -- 1.1025 1.1026 1.1022 Frc consts -- 6.3609 6.3729 6.3852 IR Inten -- 9.9154 29.5661 36.9002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.01 -0.03 0.05 -0.07 -0.03 -0.07 -0.04 2 1 -0.08 0.24 -0.05 0.18 -0.58 0.10 -0.13 0.39 -0.08 3 1 0.00 -0.01 0.03 0.07 -0.09 0.74 0.02 -0.05 0.27 4 1 0.22 0.20 0.11 0.09 0.10 0.03 0.53 0.47 0.26 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.02 -0.06 0.00 -0.01 0.03 0.00 8 1 0.00 0.00 0.02 0.01 -0.01 0.06 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.04 0.00 0.00 0.02 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.02 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.07 0.05 0.00 0.00 0.01 0.00 -0.02 -0.03 0.00 17 1 -0.27 0.11 0.16 0.03 -0.01 -0.02 0.07 -0.03 -0.04 18 1 0.06 -0.29 0.06 0.02 -0.10 0.02 -0.04 0.19 -0.04 19 1 -0.61 -0.42 -0.27 -0.07 -0.04 -0.03 0.27 0.18 0.12 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 -- 3147.5898 3252.4983 3780.9338 Red. masses -- 1.0516 1.1179 1.0663 Frc consts -- 6.1381 6.9680 8.9812 IR Inten -- 10.4090 9.1192 59.4945 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 0.00 0.00 0.00 2 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 -0.03 0.05 -0.02 -0.04 0.00 0.09 0.00 0.00 0.00 13 1 0.00 -0.36 0.68 -0.02 0.30 -0.56 0.00 0.00 0.00 14 1 0.38 -0.21 -0.47 0.46 -0.26 -0.55 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.92 -0.23 -0.33 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 -0.01 -0.01 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 -0.06 0.01 0.02 ------------------- - 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 101.09664 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 454.394591007.151111040.18481 X 0.99980 -0.01981 -0.00332 Y 0.02002 0.99607 0.08629 Z 0.00160 -0.08633 0.99626 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19061 0.08600 0.08327 Rotational constants (GHZ): 3.97175 1.79193 1.73502 Zero-point vibrational energy 470630.0 (Joules/Mol) 112.48326 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.29 220.68 281.20 328.99 358.02 (Kelvin) 416.14 451.43 513.10 574.26 597.22 634.35 672.72 777.60 845.14 1047.74 1229.33 1246.83 1300.30 1359.55 1388.78 1416.45 1466.80 1544.87 1588.44 1658.49 1728.80 1750.10 1828.56 1883.38 1936.93 1987.05 2015.32 2039.94 2052.01 2108.71 2117.59 2131.42 2145.15 2156.05 2164.10 2187.74 4270.26 4378.71 4382.75 4393.74 4427.84 4453.46 4486.69 4502.37 4506.32 4511.53 4528.67 4679.61 5439.91 Zero-point correction= 0.179253 (Hartree/Particle) Thermal correction to Energy= 0.188423 Thermal correction to Enthalpy= 0.189367 Thermal correction to Gibbs Free Energy= 0.145853 Sum of electronic and zero-point Energies= -311.476482 Sum of electronic and thermal Energies= -311.467312 Sum of electronic and thermal Enthalpies= -311.466368 Sum of electronic and thermal Free Energies= -311.509882 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.237 34.576 91.583 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 39.751 Rotational 0.889 2.981 27.656 Vibrational 116.460 28.614 22.799 Vibration 1 0.597 1.971 4.283 Vibration 2 0.619 1.899 2.630 Vibration 3 0.636 1.846 2.176 Vibration 4 0.651 1.797 1.889 Vibration 5 0.662 1.765 1.739 Vibration 6 0.686 1.694 1.478 Vibration 7 0.702 1.647 1.342 Vibration 8 0.732 1.562 1.137 Vibration 9 0.765 1.472 0.966 Vibration 10 0.778 1.437 0.909 Vibration 11 0.801 1.381 0.824 Vibration 12 0.825 1.322 0.744 Vibration 13 0.896 1.161 0.564 Vibration 14 0.945 1.059 0.472 Q Log10(Q) Ln(Q) Total Bot 0.817245D-67 -67.087648 -154.475017 Total V=0 0.230706D+16 15.363058 35.374749 Vib (Bot) 0.414092D-80 -80.382903 -185.088475 Vib (Bot) 1 0.314888D+01 0.498155 1.147045 Vib (Bot) 2 0.132072D+01 0.120809 0.278174 Vib (Bot) 3 0.102198D+01 0.009442 0.021741 Vib (Bot) 4 0.861871D+00 -0.064558 -0.148649 Vib (Bot) 5 0.784765D+00 -0.105260 -0.242371 Vib (Bot) 6 0.661454D+00 -0.179501 -0.413315 Vib (Bot) 7 0.601342D+00 -0.220879 -0.508592 Vib (Bot) 8 0.515110D+00 -0.288100 -0.663376 Vib (Bot) 9 0.446842D+00 -0.349846 -0.805550 Vib (Bot) 10 0.424603D+00 -0.372017 -0.856601 Vib (Bot) 11 0.391813D+00 -0.406921 -0.936971 Vib (Bot) 12 0.361488D+00 -0.441906 -1.017526 Vib (Bot) 13 0.293019D+00 -0.533104 -1.227518 Vib (Bot) 14 0.257489D+00 -0.589242 -1.356779 Vib (V=0) 0.116897D+03 2.067803 4.761291 Vib (V=0) 1 0.368832D+01 0.566829 1.305172 Vib (V=0) 2 0.191219D+01 0.281532 0.648251 Vib (V=0) 3 0.163774D+01 0.214244 0.493314 Vib (V=0) 4 0.149640D+01 0.175049 0.403065 Vib (V=0) 5 0.143051D+01 0.155492 0.358034 Vib (V=0) 6 0.132917D+01 0.123580 0.284554 Vib (V=0) 7 0.128206D+01 0.107907 0.248465 Vib (V=0) 8 0.121787D+01 0.085601 0.197104 Vib (V=0) 9 0.117057D+01 0.068398 0.157493 Vib (V=0) 10 0.115596D+01 0.062944 0.144934 Vib (V=0) 11 0.113523D+01 0.055084 0.126835 Vib (V=0) 12 0.111699D+01 0.048048 0.110635 Vib (V=0) 13 0.107953D+01 0.033236 0.076530 Vib (V=0) 14 0.106241D+01 0.026291 0.060536 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.399540D+08 7.601560 17.503239 Rotational 0.246982D+06 5.392666 12.417071 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000127 -0.000000991 -0.000000492 2 1 -0.000000007 0.000001103 0.000000081 3 1 0.000000182 0.000000580 -0.000000367 4 1 -0.000000043 0.000001448 -0.000000159 5 6 -0.000001370 0.000021101 -0.000001992 6 6 -0.000003625 -0.000003997 -0.000001958 7 1 0.000001067 0.000001704 0.000000756 8 1 -0.000000591 -0.000000157 -0.000000199 9 6 0.000001714 -0.000003417 -0.000000219 10 1 0.000000246 0.000000407 -0.000000684 11 1 -0.000000940 -0.000000046 0.000000941 12 6 -0.000000487 0.000000659 0.000001276 13 1 0.000000057 -0.000001571 -0.000000275 14 1 -0.000000763 -0.000001287 -0.000000394 15 1 -0.000003820 0.000000087 -0.000000932 16 6 0.000000803 -0.000004093 0.000003738 17 1 0.000001139 0.000001136 -0.000000074 18 1 0.000000560 0.000001501 -0.000000989 19 1 0.000000050 0.000001152 0.000000417 20 8 0.000005954 -0.000015317 0.000001526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021101 RMS 0.000003754 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015634 RMS 0.000001828 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 --- 0.00096 0.00225 0.00287 0.00341 0.00489 Eigenvalues --- 0.00812 0.01194 0.03531 0.03833 0.04090 Eigenvalues --- 0.04273 0.04436 0.04468 0.04552 0.04577 Eigenvalues --- 0.04784 0.06815 0.06957 0.07380 0.07913 Eigenvalues --- 0.10105 0.10331 0.11030 0.12113 0.12526 Eigenvalues --- 0.12848 0.13159 0.14078 0.14359 0.14901 Eigenvalues --- 0.16863 0.18109 0.19286 0.21240 0.23343 Eigenvalues --- 0.26809 0.28099 0.29386 0.30331 0.32415 Eigenvalues --- 0.33223 0.33656 0.33723 0.33939 0.34143 Eigenvalues --- 0.34167 0.34417 0.34552 0.34685 0.36027 Eigenvalues --- 0.36191 0.36561 0.37466 0.51699 Angle between quadratic step and forces= 78.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014167 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 2.06017 0.00000 0.00000 0.00000 0.00000 2.06017 R2 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 R3 2.05902 0.00000 0.00000 0.00000 0.00000 2.05902 R4 2.87715 0.00000 0.00000 0.00001 0.00001 2.87715 R5 2.90674 0.00001 0.00000 0.00003 0.00003 2.90676 R6 2.88793 0.00000 0.00000 0.00002 0.00002 2.88796 R7 2.69395 -0.00002 0.00000 -0.00006 -0.00006 2.69388 R8 2.06435 0.00000 0.00000 -0.00001 -0.00001 2.06434 R9 2.06526 0.00000 0.00000 0.00000 0.00000 2.06526 R10 2.89850 0.00000 0.00000 -0.00001 -0.00001 2.89849 R11 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R12 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 R13 2.80649 0.00000 0.00000 0.00001 0.00001 2.80649 R14 2.04606 0.00000 0.00000 0.00000 0.00000 2.04606 R15 2.04244 0.00000 0.00000 0.00000 0.00000 2.04244 R16 1.81951 0.00000 0.00000 0.00001 0.00001 1.81952 R17 2.06120 0.00000 0.00000 0.00000 0.00000 2.06120 R18 2.06245 0.00000 0.00000 0.00000 0.00000 2.06244 R19 2.05865 0.00000 0.00000 0.00000 0.00000 2.05865 A1 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A2 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A3 1.93346 0.00000 0.00000 0.00000 0.00000 1.93346 A4 1.89031 0.00000 0.00000 0.00000 0.00000 1.89031 A5 1.92611 0.00000 0.00000 0.00001 0.00001 1.92612 A6 1.91833 0.00000 0.00000 -0.00001 -0.00001 1.91833 A7 1.90660 0.00000 0.00000 -0.00001 -0.00001 1.90659 A8 1.92309 0.00000 0.00000 -0.00002 -0.00002 1.92307 A9 1.83646 0.00000 0.00000 0.00002 0.00002 1.83648 A10 1.95236 0.00000 0.00000 -0.00002 -0.00002 1.95234 A11 1.93035 0.00000 0.00000 0.00002 0.00002 1.93037 A12 1.91154 0.00000 0.00000 0.00001 0.00001 1.91156 A13 1.89143 0.00000 0.00000 -0.00002 -0.00002 1.89141 A14 1.87513 0.00000 0.00000 0.00001 0.00001 1.87514 A15 2.02625 0.00000 0.00000 0.00000 0.00000 2.02625 A16 1.86658 0.00000 0.00000 0.00000 0.00000 1.86659 A17 1.89185 0.00000 0.00000 0.00002 0.00002 1.89187 A18 1.90645 0.00000 0.00000 -0.00001 -0.00001 1.90644 A19 1.92539 0.00000 0.00000 0.00001 0.00001 1.92541 A20 1.86665 0.00000 0.00000 0.00003 0.00003 1.86668 A21 2.00483 0.00000 0.00000 -0.00001 -0.00001 2.00481 A22 1.83721 0.00000 0.00000 -0.00001 -0.00001 1.83720 A23 1.92310 0.00000 0.00000 0.00000 0.00000 1.92310 A24 1.89802 0.00000 0.00000 -0.00002 -0.00002 1.89800 A25 2.09066 0.00000 0.00000 -0.00002 -0.00002 2.09064 A26 2.11326 0.00000 0.00000 -0.00001 -0.00001 2.11326 A27 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A28 1.93966 0.00000 0.00000 0.00000 0.00000 1.93966 A29 1.94100 0.00000 0.00000 0.00000 0.00000 1.94100 A30 1.91473 0.00000 0.00000 0.00000 0.00000 1.91472 A31 1.88901 0.00000 0.00000 0.00002 0.00002 1.88903 A32 1.88140 0.00000 0.00000 -0.00001 -0.00001 1.88139 A33 1.89648 0.00000 0.00000 0.00000 0.00000 1.89648 A34 1.88708 0.00000 0.00000 0.00002 0.00002 1.88710 D1 -1.12625 0.00000 0.00000 -0.00001 -0.00001 -1.12626 D2 1.02514 0.00000 0.00000 -0.00006 -0.00006 1.02508 D3 3.08413 0.00000 0.00000 -0.00004 -0.00004 3.08409 D4 0.97708 0.00000 0.00000 0.00000 0.00000 0.97708 D5 3.12847 0.00000 0.00000 -0.00005 -0.00005 3.12841 D6 -1.09573 0.00000 0.00000 -0.00003 -0.00003 -1.09576 D7 3.06082 0.00000 0.00000 0.00000 0.00000 3.06082 D8 -1.07098 0.00000 0.00000 -0.00005 -0.00005 -1.07103 D9 0.98802 0.00000 0.00000 -0.00004 -0.00004 0.98798 D10 0.94304 0.00000 0.00000 0.00008 0.00008 0.94312 D11 -1.06810 0.00000 0.00000 0.00008 0.00008 -1.06802 D12 3.07588 0.00000 0.00000 0.00009 0.00009 3.07597 D13 -1.19087 0.00000 0.00000 0.00013 0.00013 -1.19074 D14 3.08118 0.00000 0.00000 0.00013 0.00013 3.08131 D15 0.94197 0.00000 0.00000 0.00014 0.00014 0.94211 D16 2.95641 0.00000 0.00000 0.00011 0.00011 2.95653 D17 0.94527 0.00000 0.00000 0.00011 0.00011 0.94539 D18 -1.19393 0.00000 0.00000 0.00012 0.00012 -1.19381 D19 3.01424 0.00000 0.00000 -0.00003 -0.00003 3.01421 D20 -1.16316 0.00000 0.00000 -0.00001 -0.00001 -1.16317 D21 0.93535 0.00000 0.00000 -0.00001 -0.00001 0.93534 D22 -1.14450 0.00000 0.00000 -0.00007 -0.00007 -1.14457 D23 0.96129 0.00000 0.00000 -0.00005 -0.00005 0.96123 D24 3.05980 0.00000 0.00000 -0.00005 -0.00005 3.05975 D25 1.00210 0.00000 0.00000 -0.00005 -0.00005 1.00206 D26 3.10789 0.00000 0.00000 -0.00003 -0.00003 3.10786 D27 -1.07678 0.00000 0.00000 -0.00003 -0.00003 -1.07681 D28 3.00860 0.00000 0.00000 -0.00028 -0.00028 3.00833 D29 0.95178 0.00000 0.00000 -0.00029 -0.00029 0.95150 D30 -1.20781 0.00000 0.00000 -0.00028 -0.00028 -1.20810 D31 -1.07581 0.00000 0.00000 0.00012 0.00012 -1.07570 D32 -3.06506 0.00000 0.00000 0.00010 0.00010 -3.06495 D33 1.11025 0.00000 0.00000 0.00012 0.00012 1.11037 D34 1.05681 0.00000 0.00000 0.00010 0.00010 1.05691 D35 -0.93243 0.00000 0.00000 0.00009 0.00009 -0.93235 D36 -3.04031 0.00000 0.00000 0.00010 0.00010 -3.04021 D37 3.08472 0.00000 0.00000 0.00011 0.00011 3.08483 D38 1.09548 0.00000 0.00000 0.00010 0.00010 1.09558 D39 -1.01240 0.00000 0.00000 0.00011 0.00011 -1.01229 D40 0.82402 0.00000 0.00000 -0.00017 -0.00017 0.82385 D41 -2.56531 0.00000 0.00000 -0.00030 -0.00030 -2.56561 D42 3.01128 0.00000 0.00000 -0.00017 -0.00017 3.01112 D43 -0.37805 0.00000 0.00000 -0.00029 -0.00029 -0.37834 D44 -1.26655 0.00000 0.00000 -0.00018 -0.00018 -1.26673 D45 1.62731 0.00000 0.00000 -0.00031 -0.00031 1.62699 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000579 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-1.665495D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5225 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5382 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5282 -DE/DX = 0.0 ! ! R7 R(5,20) 1.4256 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0924 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0929 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5338 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0912 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0998 -DE/DX = 0.0 ! ! R13 R(9,12) 1.4851 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0827 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0808 -DE/DX = 0.0 ! ! R16 R(15,20) 0.9628 -DE/DX = 0.0 ! ! R17 R(16,17) 1.0907 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0914 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0894 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7612 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6637 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.7789 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3067 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.358 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.9123 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.24 -DE/DX = 0.0 ! ! A8 A(1,5,16) 110.1848 -DE/DX = 0.0 ! ! A9 A(1,5,20) 105.2215 -DE/DX = 0.0 ! ! A10 A(6,5,16) 111.862 -DE/DX = 0.0 ! ! A11 A(6,5,20) 110.6008 -DE/DX = 0.0 ! ! A12 A(16,5,20) 109.5234 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.3712 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.4372 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.0958 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.9474 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.395 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.2316 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.317 -DE/DX = 0.0 ! ! A20 A(6,9,11) 106.9511 -DE/DX = 0.0 ! ! A21 A(6,9,12) 114.8683 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.2645 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.1858 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.7486 -DE/DX = 0.0 ! ! A25 A(9,12,13) 119.786 -DE/DX = 0.0 ! ! A26 A(9,12,14) 121.0811 -DE/DX = 0.0 ! ! A27 A(13,12,14) 117.6548 -DE/DX = 0.0 ! ! A28 A(5,16,17) 111.1346 -DE/DX = 0.0 ! ! A29 A(5,16,18) 111.2113 -DE/DX = 0.0 ! ! A30 A(5,16,19) 109.7057 -DE/DX = 0.0 ! ! A31 A(17,16,18) 108.2324 -DE/DX = 0.0 ! ! A32 A(17,16,19) 107.7962 -DE/DX = 0.0 ! ! A33 A(18,16,19) 108.6602 -DE/DX = 0.0 ! ! A34 A(5,20,15) 108.1216 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -64.5293 -DE/DX = 0.0 ! ! D2 D(2,1,5,16) 58.7361 -DE/DX = 0.0 ! ! D3 D(2,1,5,20) 176.7077 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 55.9824 -DE/DX = 0.0 ! ! D5 D(3,1,5,16) 179.2478 -DE/DX = 0.0 ! ! D6 D(3,1,5,20) -62.7805 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 175.3721 -DE/DX = 0.0 ! ! D8 D(4,1,5,16) -61.3625 -DE/DX = 0.0 ! ! D9 D(4,1,5,20) 56.6092 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 54.032 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -61.1979 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) 176.2349 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) -68.2317 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) 176.5384 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) 53.9712 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) 169.3901 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) 54.1602 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) -68.407 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 172.703 -DE/DX = 0.0 ! ! D20 D(1,5,16,18) -66.6441 -DE/DX = 0.0 ! ! D21 D(1,5,16,19) 53.5917 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) -65.5752 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) 55.0777 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) 175.3135 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) 57.4163 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 178.0692 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -61.695 -DE/DX = 0.0 ! ! D28 D(1,5,20,15) 172.3803 -DE/DX = 0.0 ! ! D29 D(6,5,20,15) 54.5331 -DE/DX = 0.0 ! ! D30 D(16,5,20,15) -69.2025 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -61.6396 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -175.6149 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 63.6125 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 60.5507 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -53.4245 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -174.1971 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 176.7414 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 62.7662 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) -58.0064 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 47.2132 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -146.9812 -DE/DX = 0.0 ! ! D42 D(10,9,12,13) 172.5337 -DE/DX = 0.0 ! ! D43 D(10,9,12,14) -21.6607 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -72.5679 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 93.2377 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE219\Freq\UwB97XD\Aug-CC-pVTZ\C6H13O1(2)\ROOT\02-Apr-2018\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\M004\\0,2\C,2.0822416591,-0.1194052017,-0.7566267569\H,2.416722 8122,-1.1564328321,-0.7215994969\H,1.9670732825,0.1767521475,-1.799196 9595\H,2.8486629019,0.5096136728,-0.304821574\C,0.7663174784,0.0492176 653,-0.0096447414\C,-0.3310974142,-0.7538446276,-0.7285108531\H,0.0106 983834,-1.7860358882,-0.8339073278\H,-0.4277647378,-0.345654788,-1.737 6874978\C,-1.708868541,-0.7666319592,-0.0545799359\H,-1.642978492,-1.2 244471591,0.9337309427\H,-2.3478361087,-1.4405251683,-0.6438504516\C,- 2.371159405,0.5594152985,0.0380282257\H,-2.4095898525,1.2033360336,-0. 8315648716\H,-3.0095943436,0.8070613327,0.8742266873\H,-0.4015767323,1 .5846114212,0.2933099676\C,0.9273810914,-0.3846531127,1.4468232199\H,0 .0341668298,-0.1513807411,2.027744655\H,1.1123993729,-1.4576927736,1.5 210467516\H,1.7655486478,0.1455618198,1.8975106306\O,0.4822821677,1.44 52188604,-0.0622646139\\Version=EM64L-G09RevD.01\State=2-A\HF=-311.655 7354\S2=0.754694\S2-1=0.\S2A=0.750016\RMSD=3.076e-09\RMSF=3.754e-06\Ze roPoint=0.1792535\Thermal=0.1884231\Dipole=-0.44846,-0.6455417,0.13133 67\DipoleDeriv=-0.06466,0.0335692,0.0595858,-0.0343614,0.0922708,0.014 0232,0.0393542,-0.0196217,0.0290363,0.0410855,0.0209357,0.0093727,0.08 1328,-0.1233561,-0.0012266,0.0028562,0.0282144,0.0649646,0.0481505,0.0 18791,-0.0427748,0.0016542,0.0582992,0.0578034,0.0181569,0.0395122,-0. 1348094,-0.0691698,-0.0541443,-0.0247703,-0.105201,0.0132608,-0.043079 8,-0.0736165,-0.0619687,0.0217201,0.4096048,-0.120711,0.0290481,-0.111 5817,0.6401449,-0.0528577,0.0776715,-0.0330094,0.3742948,0.0486805,-0. 0704191,-0.0252046,-0.0053046,0.0378916,-0.0178124,-0.0565918,-0.01427 14,0.0671459,-0.0154335,0.0737311,0.0220855,0.0642247,-0.1372988,-0.04 16614,0.0121014,-0.006947,0.0600355,0.0046242,-0.0081118,-0.0239965,-0 .005867,0.036014,0.0909365,-0.014864,0.0435801,-0.1320786,0.0485147,-0 .0170835,0.0579075,0.0498613,0.0337111,-0.002111,0.0678282,-0.0538809, 0.0645337,0.0413455,0.0516218,0.0000123,0.0395885,0.0039496,0.0593709, 0.0293248,0.0871155,-0.0998358,-0.0400899,-0.0564031,-0.0495336,-0.051 5487,-0.0599085,-0.0638023,-0.0797211,-0.0829027,0.0231378,-0.238843,- 0.1320263,-0.1364705,-0.2108773,-0.0059172,-0.0797977,-0.1612687,-0.06 53162,0.0474546,0.0882499,0.0378145,0.03826,0.0523385,0.0050859,0.0431 993,0.0148171,0.0795825,-0.0322218,0.0457475,0.074603,0.0786817,0.0793 429,0.0414597,0.0109358,0.1103322,-0.0138765,-0.0075615,0.2936303,0.05 51846,0.0898886,0.0464139,0.2711296,0.0280633,0.0994214,0.0229102,0.22 11699,0.0337777,-0.0064666,-0.006502,0.0098269,0.0496703,0.0101172,-0. 0479886,0.0904342,-0.1402196,-0.0866977,0.03844,0.1158878,0.051745,0.0 42182,-0.0142986,0.0912261,0.0026704,-0.0101599,0.063254,0.0290267,-0. 0074534,0.0435884,-0.1403004,0.0427558,0.0012191,-0.0143744,0.0471694, -0.0685767,-0.0629922,-0.0966207,-0.0882976,0.0236806,-0.0525892,-0.04 98337,-0.0139379,0.0221521,-0.5831946,0.0946404,-0.0874036,0.093127,-0 .8819694,0.0120313,-0.0804246,-0.0139127,-0.4859281\Polar=88.8782881,- 1.3842446,75.899563,-0.9483298,0.6760009,75.3069185\PG=C01 [X(C6H13O1) ]\NImag=0\\0.50672091,0.00825865,0.59118567,0.04634611,-0.00514383,0.5 6220474,-0.07238293,0.07443265,-0.00166256,0.07663484,0.07782343,-0.28 960142,0.00862549,-0.08448491,0.31443710,-0.00244860,0.01075702,-0.048 19544,0.00092085,-0.01020645,0.04784457,-0.05145955,0.00915121,-0.0319 7392,-0.00211181,0.00154445,-0.00922049,0.05521840,0.00802777,-0.06748 024,0.07042414,0.00277774,-0.00675400,0.02970391,-0.00886174,0.0678271 4,-0.02939061,0.06931094,-0.29092896,0.00010771,-0.00061580,0.00121878 ,0.03078277,-0.07707240,0.31630717,-0.17664517,-0.10770452,-0.07832271 ,0.00820819,0.00633857,0.00544941,-0.00234509,-0.00136607,-0.00071953, 0.19338623,-0.11005941,-0.13779454,-0.06564832,-0.02175317,-0.01573902 ,-0.01282623,0.00764705,0.00570581,0.00406034,0.11985866,0.14547064,-0 .08032665,-0.06661858,-0.09595595,0.00210296,0.00158769,-0.00011681,-0 .02104181,-0.01884328,-0.01160951,0.08445321,0.07229738,0.10137821,-0. 16224178,-0.00255743,0.04939919,-0.00441022,-0.00201057,0.00151178,0.0 0287193,-0.00025741,-0.00332661,-0.02214067,0.00336216,0.01210734,0.52 656958,0.00854019,-0.07244369,-0.00587250,0.02588038,-0.00452001,-0.01 506495,-0.00895403,-0.00081338,0.00568112,-0.01822553,0.00042755,0.010 19652,-0.00370527,0.47270267,0.04844071,0.00039168,-0.10758005,-0.0047 3765,0.00161582,0.00002925,0.02872790,-0.00352524,-0.01739470,-0.01351 356,0.00110863,0.00567424,-0.01843046,0.00233095,0.51378266,-0.0317168 3,-0.01686787,-0.01183020,0.00056855,-0.00053081,-0.00060481,0.0013545 4,-0.00010001,-0.00148682,-0.00441982,0.00039736,0.00195515,-0.1273827 3,-0.03253808,-0.02993351,0.46415602,-0.00327067,0.00300560,0.00219192 ,0.00091039,-0.00031364,0.00004660,-0.00013449,-0.00014170,-0.00030220 ,0.00189396,-0.00017515,-0.00048779,-0.02531550,-0.09096308,-0.0191577 0,-0.04437209,0.57451542,0.01072467,0.00858060,0.00767622,-0.00023359, -0.00002591,-0.00006415,0.00137846,0.00029663,0.00047056,0.00421699,0. 00013432,-0.00137869,-0.03284209,-0.02237936,-0.10449823,0.00283549,-0 .03837317,0.54558025,0.00020032,-0.00082243,-0.00000396,-0.00086211,-0 .00025218,-0.00015573,0.00001536,0.00003251,0.00012601,0.00029011,0.00 015378,0.00007644,0.00750141,-0.01882260,-0.00012274,-0.07154532,0.076 41853,0.00562031,0.08450938,0.00112634,0.00012769,0.00036435,-0.000768 01,0.00064630,0.00001905,-0.00007104,-0.00012348,-0.00003473,-0.000009 14,0.00047973,0.00000497,0.00823942,-0.01607386,0.00155046,0.07557261, -0.28052459,-0.02246359,-0.08181028,0.30487780,0.00081056,0.00032283,0 .00045944,-0.00011762,0.00017825,0.00034781,-0.00012946,0.00018418,-0. 00005309,0.00014942,0.00010248,-0.00025903,0.00622092,-0.01430736,-0.0 0160645,0.00522801,-0.02133030,-0.05110245,-0.00857627,0.02446198,0.05 094286,0.00070616,0.00073065,-0.00150935,-0.00002922,-0.00009324,-0.00 002284,-0.00078679,-0.00044155,0.00053103,0.00021449,-0.00005276,0.000 39115,-0.00422341,0.00943303,-0.02237793,-0.04920396,0.00978066,-0.021 83724,-0.00152660,0.00311276,-0.00919220,0.05971171,0.00080345,0.00012 085,-0.00027664,-0.00001851,0.00002237,0.00013124,0.00002458,0.0002224 9,0.00018050,0.00017640,-0.00003228,-0.00010193,-0.00371090,0.00432363 ,-0.01734272,0.01099631,-0.08557281,0.09187788,0.00256893,-0.01062033, 0.02815129,-0.00791771,0.08954174,0.00115079,0.00024108,0.00045772,0.0 0009860,-0.00012732,0.00006376,-0.00043455,0.00001836,0.00078473,0.000 10550,-0.00019312,0.00030369,-0.00309891,0.00791849,-0.01890176,-0.022 49221,0.08973416,-0.26562461,0.00023039,-0.00150969,0.00398805,0.02324 042,-0.09907131,0.29029501,-0.00130229,-0.00254657,-0.00268860,0.00019 434,0.00013804,-0.00004640,0.00014936,-0.00004340,0.00020788,-0.000735 79,0.00021331,0.00080206,-0.02469150,-0.00179643,0.00833922,-0.1534996 0,0.00438315,0.03980764,-0.01266423,-0.00208291,0.00654198,0.00021526, -0.00026326,-0.00020712,0.44681097,-0.00156772,-0.00121894,-0.00100905 ,-0.00036481,0.00038962,-0.00005177,0.00014389,-0.00007776,-0.00017223 ,-0.00078187,0.00054105,0.00013014,-0.01444084,-0.00116061,0.00749158, -0.00358964,-0.07563073,0.00819806,0.02827036,0.00133450,-0.01460513,- 0.01219865,-0.00043953,0.00561108,-0.00201096,0.50121255,-0.00247855,- 0.00201598,-0.00178757,0.00011161,-0.00000538,-0.00008520,-0.00020042, -0.00019847,0.00030014,-0.00116137,-0.00020722,0.00082399,-0.01175651, 0.00289397,0.01051083,0.03851598,0.00528320,-0.10212348,0.00162388,0.0 0072291,-0.00189409,0.03010178,-0.00034979,-0.01414543,0.02534879,-0.0 3229950,0.56179366,0.00005181,0.00013185,-0.00009082,-0.00001148,0.000 01909,0.00002615,0.00016549,0.00007324,-0.00020553,-0.00005191,0.00000 303,-0.00015446,0.00145814,-0.00002794,0.00078070,0.00264130,-0.012333 53,0.02858315,0.00106111,0.00030404,-0.00057719,-0.00557789,-0.0001105 6,0.00276387,-0.05050023,0.00938085,-0.01523462,0.05520763,-0.00012877 ,0.00005635,-0.00020464,0.00000042,0.00000061,0.00001866,0.00005232,-0 .00000065,-0.00008763,-0.00004315,-0.00001783,0.00000215,0.00034063,-0 .00034917,0.00118526,-0.00061550,-0.00060876,-0.00026352,-0.00022371,0 .00025164,-0.00036477,0.00025230,0.00087471,-0.00002452,0.00876921,-0. 09051084,0.09654778,-0.01104920,0.10191000,0.00004106,0.00011285,0.000 03758,0.00000485,-0.00002318,-0.00001524,-0.00004379,-0.00004844,0.000 14201,0.00010527,0.00001804,0.00006140,-0.00080472,-0.00038613,-0.0006 8635,0.00005994,0.00512372,-0.01306096,0.00026544,-0.00047408,0.000070 87,0.00282386,-0.00070776,0.00003648,-0.01462430,0.09940708,-0.2625592 2,0.01591082,-0.10590221,0.28707616,-0.00104992,-0.00110944,-0.0009610 1,-0.00001398,0.00006046,-0.00003429,0.00001434,-0.00003434,0.00006537 ,-0.00058809,0.00006342,0.00029179,-0.00382222,0.00241384,0.00447354,- 0.02314373,-0.01923784,-0.01613513,0.00081529,0.00055801,-0.00082956,0 .00121288,-0.00031533,0.00022239,-0.11900952,-0.08004100,-0.07619169,- 0.00168980,-0.00130036,-0.00174731,0.13930979,-0.00017592,-0.00005571, -0.00021831,-0.00001508,0.00002605,0.00001335,0.00001658,-0.00001442,- 0.00001743,-0.00004521,-0.00001391,0.00001528,0.00019406,0.00048185,0. 00073024,-0.00120305,-0.00019744,-0.00117538,0.00019019,0.00065934,0.0 0034480,-0.00006139,-0.00027376,0.00007991,-0.09287625,-0.12870364,-0. 08095188,0.00722508,0.00806267,0.00688630,0.09181031,0.14681428,0.0003 4620,0.00020244,0.00030901,0.00001087,-0.00002644,-0.00000735,-0.00000 357,0.00002120,0.00000926,0.00018898,-0.00000716,-0.00007573,0.0019317 5,0.00010096,-0.00147195,0.01240362,0.00875651,0.00657361,-0.00077411, 0.00008942,0.00047890,-0.00048938,0.00028366,0.00068154,-0.08125338,-0 .07410892,-0.11466074,-0.01745696,-0.01780797,-0.01731720,0.08275464,0 .08925104,0.12521424,0.00017128,0.00064201,0.00040289,0.00001094,0.000 03776,0.00003450,0.00000072,-0.00002482,-0.00000552,0.00027252,-0.0001 0240,-0.00005240,0.00165439,-0.00270315,-0.00150406,-0.01376788,0.0279 2506,0.00564672,-0.00417808,0.00008457,0.00220032,0.00142060,-0.000133 69,-0.00073761,-0.08668814,0.07286337,0.01539061,-0.00079081,0.0017671 9,0.00024905,0.00850038,-0.00743262,0.00255147,0.25825248,-0.00037103, -0.00057508,-0.00043285,0.00004264,0.00003131,-0.00000510,0.00002302,0 .00001103,0.00006161,-0.00024442,0.00003653,0.00013310,-0.00103459,0.0 0094912,0.00096758,0.00814942,-0.00198616,-0.00660076,-0.00121053,0.00 074649,0.00056299,-0.00120473,0.00073101,0.00047477,0.07086107,-0.1974 6634,0.00527332,0.00578669,-0.01644500,-0.00218263,0.00846122,-0.02707 620,-0.00534714,-0.16728344,0.44537461,-0.00002532,0.00018971,0.000101 80,-0.00015359,0.00013126,-0.00000223,-0.00001171,-0.00006004,-0.00001 213,0.00008296,0.00007448,0.00000234,-0.00060124,-0.00146760,-0.000097 75,0.00774269,-0.01815764,-0.00201266,0.00430108,-0.00015417,-0.000916 59,-0.00004978,-0.00118874,0.00056982,0.01707565,0.00165031,-0.0837580 2,-0.01298753,0.02897446,0.00390998,0.00819447,-0.01605846,-0.00002976 ,-0.17730142,-0.09630953,0.54615089,-0.00001953,-0.00012964,-0.0001463 4,0.00002776,-0.00003260,0.00000197,-0.00001276,0.00001222,0.00003103, -0.00005140,-0.00000532,0.00001829,-0.00051917,0.00109772,0.00028770,0 .00131950,-0.00065651,-0.00200761,0.00010767,-0.00023673,0.00022365,-0 .00002103,-0.00006683,0.00048394,0.00138200,0.00515222,-0.00912506,0.0 0007878,0.00333656,-0.00016822,0.00022803,0.00117340,-0.00027141,-0.02 893553,0.02374197,0.00197376,0.02376813,0.00007623,0.00009129,-0.00002 221,-0.00002643,0.00002151,0.00001497,0.00001928,0.00000175,-0.0000211 9,0.00002384,-0.00001099,-0.00001299,-0.00001900,-0.00028930,0.0000950 4,-0.00055586,0.00081643,0.00019793,-0.00024213,0.00012600,-0.00027106 ,0.00060116,0.00016192,-0.00067218,-0.00025792,-0.01012164,0.02437538, 0.00251149,-0.00421618,-0.00130243,-0.00050382,0.00072760,-0.00046984, 0.02122828,-0.14460503,0.13960137,-0.02261158,0.15034026,0.00000863,-0 .00017456,-0.00003024,0.00004743,-0.00003590,-0.00002153,-0.00000185,0 .00001925,0.00000932,-0.00005479,0.00000404,0.00000194,-0.00017214,0.0 0102588,0.00004792,0.00007286,-0.00010805,0.00090810,-0.00019374,-0.00 005432,0.00000088,-0.00055178,0.00025071,-0.00012310,0.00041838,-0.003 89062,0.00511274,0.00085836,-0.00063488,0.00105238,-0.00017085,0.00065 328,-0.00007649,0.00702248,0.14563414,-0.23938387,-0.00398620,-0.15478 725,0.24456900,-0.00006982,-0.00008614,-0.00007309,0.00005113,-0.00003 448,0.00000067,0.00002343,0.00002297,-0.00002323,-0.00005955,-0.000023 69,-0.00000125,0.00042530,0.00054282,0.00025055,-0.00121895,0.00237182 ,0.00060904,-0.00066829,0.00009865,0.00026047,0.00010843,-0.00002746,- 0.00008053,-0.00057333,0.00025436,0.00719436,-0.00009437,-0.00065114,- 0.00011407,-0.00160343,0.00049208,0.00046469,-0.13060010,0.05492755,0. 15192311,0.00422676,0.00089903,-0.00301410,0.13076634,0.00011345,0.000 11783,0.00015417,-0.00005141,0.00002972,-0.00000346,-0.00002044,-0.000 01969,-0.00000400,0.00008293,0.00003442,-0.00001678,-0.00017504,-0.000 51488,-0.00030496,-0.00062110,-0.00487546,0.00062846,0.00143797,0.0001 4507,-0.00065484,0.00003106,0.00003513,-0.00023069,0.01695384,0.001545 65,-0.01945353,-0.00060945,0.00109014,0.00044382,-0.00053456,-0.001201 02,-0.00034911,0.05165840,-0.06016324,-0.03903500,-0.00963131,0.006843 34,0.01275808,-0.05833149,0.05654498,-0.00001395,0.00003378,0.00001428 ,-0.00000655,-0.00001759,0.00000834,-0.00001514,0.00000487,0.00000544, 0.00002135,0.00000895,0.00000031,0.00000783,0.00009271,-0.00011029,-0. 00129757,-0.00028809,0.00078672,0.00015055,0.00015012,0.00018316,-0.00 025771,0.00008034,0.00026612,0.00018631,0.00384095,0.00277266,-0.00035 575,-0.00090256,0.00098053,-0.00048769,0.00032167,0.00022994,0.1459679 5,-0.04248198,-0.22521891,0.01372039,-0.00635085,-0.01136507,-0.157767 77,0.04573233,0.23153268,0.00064401,0.00173303,-0.00113985,0.00009058, -0.00016953,0.00036760,0.00009437,-0.00007188,-0.00007022,0.00027454,- 0.00003577,-0.00000737,-0.00939500,0.00261328,0.00472707,0.00188130,-0 .00176818,-0.00092266,-0.00079017,-0.00038567,-0.00019988,0.00002929,0 .00007008,-0.00006683,0.00052128,-0.00107018,0.00020661,-0.00021274,0. 00039629,-0.00009118,-0.00024678,0.00052001,-0.00006880,0.00549682,0.0 0315837,0.00155602,-0.00256162,-0.00102356,-0.00144623,-0.00062285,-0. 00006623,-0.00027009,0.42990868,0.00089301,-0.00738375,0.00070900,0.00 180253,-0.00011643,-0.00101176,-0.00026244,0.00005570,-0.00002425,-0.0 0013003,0.00010976,0.00027082,0.04172835,-0.00978159,-0.01713578,0.000 53933,0.00000563,-0.00145958,0.00012894,0.00052183,0.00039075,-0.00010 687,-0.00011492,-0.00001681,-0.00133947,-0.00171916,0.00026590,-0.0000 4447,-0.00006173,-0.00009681,-0.00002408,0.00013438,-0.00011968,0.0005 2196,-0.00021719,0.00018068,-0.00002084,0.00015518,0.00023121,0.000175 33,0.00000539,-0.00012457,-0.07538249,0.06963783,-0.00015721,-0.001203 15,0.00030675,0.00045808,-0.00008159,0.00041038,-0.00015533,0.00008842 ,0.00019969,-0.00006834,0.00012882,-0.00002645,-0.00135579,0.00078075, -0.00151689,0.00054201,0.00051818,0.00057728,0.00021359,0.00064858,0.0 0010214,-0.00002996,-0.00027403,-0.00060683,-0.00024043,-0.00040900,0. 00020142,0.00011221,0.00038701,-0.00016326,-0.00007175,0.00006445,-0.0 0006267,-0.00192036,-0.00174689,-0.00023544,-0.00088512,0.00047791,-0. 00107541,0.00081878,0.00050408,-0.00036129,-0.17183796,0.02417715,0.07 685228,0.00120364,-0.00816363,0.03081328,0.00082816,-0.00037222,-0.000 19840,-0.00499747,0.00014113,0.00407317,0.00071856,-0.00004971,0.00072 111,-0.08264670,-0.00037780,-0.00896008,-0.00416006,0.00498297,-0.0267 5294,0.00027307,0.00025370,0.00044926,-0.00353746,-0.00237116,-0.00294 019,0.00031486,0.00041432,-0.00108998,-0.00080402,-0.00049914,-0.00070 407,0.00020466,0.00018277,0.00001400,0.00005892,0.00011210,-0.00002544 ,0.00000302,-0.00005236,0.00006945,-0.00020153,0.00008604,0.00002598,0 .00032868,0.00063244,-0.00203465,0.58176031,-0.00267981,0.00359603,-0. 00232299,0.00020299,-0.00000809,-0.00030230,0.00120944,0.00009668,-0.0 0130717,0.00005904,-0.00030252,0.00080242,0.00102427,-0.07584409,0.015 07142,-0.00194808,0.00809383,-0.01480992,0.00050506,0.00012509,-0.0000 5873,-0.00302339,-0.00180317,-0.00278634,-0.00049952,-0.00078615,-0.00 012431,-0.00055133,0.00065634,-0.00061038,-0.00020299,0.00028379,-0.00 043710,0.00055344,-0.00025225,0.00032624,-0.00008159,0.00004113,-0.000 10985,-0.00010878,0.00003898,0.00001580,-0.00196958,0.00040895,0.00050 318,0.00695612,0.57641808,0.00382023,0.00416234,-0.02519349,-0.0006728 3,0.00030906,0.00021151,0.00198546,-0.00048968,-0.00068966,-0.00155139 ,0.00008120,0.00127766,-0.00896952,0.02399587,-0.17717408,-0.00650952, 0.00123394,-0.02004759,0.00017390,0.00034091,-0.00001221,-0.00131013,- 0.00106364,0.00012754,-0.00019475,-0.00052385,0.00051420,-0.00037619,0 .00042397,-0.00033934,0.00062996,0.00010565,-0.00043070,-0.00019087,-0 .00002817,-0.00011504,0.00002571,0.00004863,-0.00004402,0.00013820,-0. 00002703,0.00002013,-0.00056422,-0.00036798,0.00151994,-0.01291870,0.0 3318602,0.48007581,0.00084897,-0.00016622,0.00010241,0.00001055,-0.000 06140,-0.00023661,0.00015208,0.00012841,0.00008218,0.00032457,0.000238 58,-0.00023806,0.00242618,0.00020067,-0.00233366,-0.00002277,-0.000557 49,0.00046859,-0.00006394,-0.00008148,-0.00012587,0.00010490,0.0001256 3,0.00018331,-0.00140790,-0.00109901,-0.00093648,-0.00094998,-0.000379 50,-0.00138793,0.00007958,0.00013584,-0.00028698,-0.00004161,-0.000150 85,-0.00006373,0.00003947,0.00004021,0.00005456,0.00001790,0.00001012, 0.00004174,0.00014367,-0.00027048,0.00080340,-0.22707195,0.04840833,0. 11437504,0.24730397,0.00022141,-0.00061530,0.00194243,-0.00021854,0.00 029981,0.00010299,-0.00039497,0.00056440,0.00045217,0.00031783,0.00008 174,-0.00009126,-0.00816369,-0.00031867,0.00531491,0.00031102,-0.00028 493,-0.00060299,-0.00001425,0.00009547,-0.00003628,-0.00015864,0.00002 391,0.00005446,0.00008109,0.00048524,-0.00076121,-0.00077239,-0.000509 58,-0.00017859,0.00006464,-0.00013790,0.00024416,-0.00029645,0.0000744 3,0.00001714,0.00003843,-0.00011097,0.00000788,0.00008459,0.00002975,- 0.00002310,0.00056723,-0.00013172,0.00053386,0.04780610,-0.05955582,-0 .03062080,-0.05157181,0.06054020,-0.00243941,0.00230852,-0.00591614,-0 .00031684,-0.00009913,0.00021782,0.00185276,0.00000010,-0.00113579,-0. 00002660,0.00013859,0.00011948,0.02875000,-0.00849762,-0.01585743,0.00 103824,0.00019749,0.00064236,-0.00000772,0.00016499,0.00003864,-0.0001 3757,0.00011100,0.00012568,-0.00054203,-0.00000940,-0.00054560,-0.0009 4175,-0.00077739,0.00009662,0.00003784,-0.00006108,0.00038703,-0.00003 458,0.00023543,0.00014118,0.00004947,-0.00010525,0.00003261,-0.0000832 6,0.00000917,0.00000389,-0.00048938,0.00116299,-0.00065057,0.11291388, -0.02922647,-0.11951483,-0.12450625,0.03202513,0.13090450,-0.00019779, -0.00031439,0.00012846,0.00007306,-0.00004053,0.00045604,-0.00007475,0 .00005999,-0.00010718,0.00006326,-0.00009374,0.00004947,-0.00287553,0. 00326814,0.00072784,0.00005621,0.00024643,-0.00016352,-0.00002967,-0.0 0015072,-0.00039697,0.00005910,-0.00010692,0.00013825,0.00009834,0.000 10892,-0.00027339,-0.00021087,0.00003982,0.00029751,0.00003412,-0.0000 6787,0.00007405,-0.00018352,-0.00000917,0.00004313,0.00003139,-0.00007 988,-0.00001357,0.00009930,-0.00000973,-0.00000406,0.00049925,-0.00043 978,0.00050294,-0.05488040,0.04382045,-0.00295108,-0.00378249,0.026427 92,-0.00304544,0.05432230,0.00017017,-0.00022029,-0.00046190,-0.000358 04,0.00055551,0.00023498,-0.00008722,0.00030263,0.00010604,0.00014585, 0.00004485,0.00003136,0.00102651,-0.00891846,-0.00363236,-0.00032711,- 0.00006263,-0.00052423,0.00003937,0.00061675,0.00014258,-0.00010972,0. 00024245,0.00003948,0.00015717,0.00011003,0.00014016,0.00020009,-0.000 13968,-0.00002259,0.00003456,0.00002546,-0.00001358,0.00013709,0.00007 529,0.00002776,-0.00006419,0.00005417,-0.00004435,-0.00005309,0.000012 97,-0.00001700,-0.00071609,0.00013803,-0.00020277,0.04385707,-0.302288 86,0.01643915,0.00013370,-0.00535580,0.00036825,-0.04892631,0.32902834 ,-0.00012114,0.00004381,0.00093965,0.00053798,-0.00019212,-0.00049179, -0.00016765,-0.00029591,0.00019072,0.00001211,-0.00004676,-0.00008401, -0.00438960,0.02770959,0.00424691,-0.00014183,-0.00006421,0.00085817,- 0.00033197,-0.00045750,-0.00063447,0.00040292,-0.00011225,0.00028239,- 0.00013234,-0.00011701,0.00005806,-0.00010122,0.00002020,-0.00006056,- 0.00003096,0.00000570,0.00001369,0.00006425,-0.00001917,-0.00005826,0. 00004423,-0.00000112,0.00004119,-0.00000724,-0.00002765,0.00000128,0.0 0062397,-0.00007805,-0.00037595,-0.00254983,0.01425069,-0.05021312,0.0 0150033,-0.01704430,0.00085174,0.00331248,-0.01786685,0.05099508,0.000 73449,0.00033835,0.00120454,-0.00000036,0.00011991,-0.00006671,0.00004 150,0.00019871,0.00005032,0.00048475,-0.00012056,0.00011688,-0.0036987 2,-0.00262426,-0.00090400,0.00052114,0.00074309,-0.00005291,0.00001308 ,-0.00015729,-0.00001638,0.00004197,-0.00016196,-0.00022956,0.00010075 ,-0.00030436,0.00015586,0.00019323,0.00036864,-0.00028321,-0.00005234, 0.00007796,-0.00021809,0.00014602,-0.00013695,-0.00003163,-0.00003061, 0.00006798,-0.00003038,-0.00000738,0.00000875,0.00001362,-0.00028904,- 0.00034964,-0.00014789,-0.20792597,-0.10202994,-0.08456620,-0.01955550 ,-0.01312669,-0.01112453,0.00570175,0.00373543,0.00362862,0.22308640,0 .00038034,0.00019360,-0.00009190,-0.00015998,-0.00010623,-0.00010999,0 .00021651,-0.00000082,0.00002619,0.00002617,0.00020034,-0.00016146,0.0 0750492,0.00292971,0.00439771,0.00032800,-0.00013784,0.00140668,0.0000 5340,0.00026684,0.00028529,0.00010682,0.00049511,0.00019849,-0.0000073 8,0.00004876,0.00018359,0.00011426,-0.00011426,-0.00010390,0.00000762, -0.00001046,0.00003492,-0.00006289,0.00003733,-0.00010879,-0.00001896, 0.00002944,0.00002474,-0.00001327,0.00001131,0.00001243,0.00016100,0.0 0002237,0.00004949,-0.10283417,-0.11249983,-0.05456964,0.00666168,0.00 351683,0.00381002,-0.02481549,-0.01354815,-0.01260943,0.11235308,0.117 32608,-0.00141704,-0.00085333,0.00121256,0.00007717,0.00000050,-0.0000 4693,0.00012263,0.00021581,0.00051652,0.00097816,0.00050045,-0.0004715 3,-0.02581512,-0.01779059,-0.01528585,0.00050770,0.00344990,-0.0058084 5,0.00021403,0.00000786,0.00018887,-0.00160583,-0.00092622,-0.00115972 ,0.00086204,0.00043654,-0.00028154,-0.00006859,-0.00022723,0.00040768, -0.00003718,-0.00006993,0.00021625,-0.00000596,0.00000541,0.00010927,0 .00000076,-0.00005156,-0.00000993,-0.00005664,0.00005457,0.00001253,-0 .00004076,-0.00003687,-0.00008327,-0.08301891,-0.05254175,-0.08910870, 0.01310620,0.00931057,0.00700414,0.00280363,0.00132794,0.00020982,0.09 158583,0.05784019,0.09984709,-0.01419596,0.04504989,0.00200553,-0.0068 7599,0.00200077,0.00426593,0.00168670,-0.00027347,-0.00072221,0.002800 28,0.00035919,-0.00126384,-0.09485930,0.03578503,0.00606242,0.00758309 ,-0.02200976,0.00105664,-0.00245839,-0.00359682,-0.00192319,0.00108159 ,0.00043889,0.00167004,0.00128539,0.00088074,-0.00020140,0.00003661,-0 .00043291,0.00021099,0.00082072,-0.00014088,0.00008242,-0.01079942,-0. 00361834,-0.00164146,0.00093914,-0.00009496,0.00108349,0.00000102,-0.0 0033179,0.00034057,-0.42579427,0.03194871,0.17545377,0.00053169,0.0103 5586,-0.00037312,0.00144432,-0.00120282,-0.00094683,0.00119695,0.00100 474,-0.00215311,0.00049485,-0.00000166,0.00180789,0.53508097,0.0118188 8,-0.02110595,-0.00270636,0.00216914,0.00069894,-0.00146075,-0.0012619 7,0.00063851,-0.00021986,-0.00037333,0.00095385,0.00086223,-0.00203007 ,-0.19982375,0.01884749,0.00697517,-0.04496197,-0.00264215,-0.00640094 ,-0.00367829,-0.00349894,0.00132024,0.00206152,0.00026170,0.00216720,0 .00216792,0.00068106,-0.00025085,0.00007121,0.00004733,-0.00017033,0.0 0046904,-0.00029737,0.00062035,0.00071933,0.00136655,-0.00099642,-0.00 005591,-0.00076943,-0.00053965,0.00028960,-0.00008823,0.07343986,-0.05 166857,-0.02494444,0.00929545,-0.03641812,0.00736406,-0.00174494,0.001 30892,-0.00175533,0.00108289,-0.00067262,0.00690233,0.00099975,0.00133 986,-0.00065228,-0.09612043,0.34766650,0.00712954,-0.02064817,0.001868 09,0.00342315,-0.00099127,-0.00130555,-0.00145030,-0.00044339,0.001669 50,-0.00034507,0.00027109,0.00033445,0.01163391,0.00303931,-0.07211003 ,0.00339479,-0.01826648,0.00164801,-0.00282937,-0.00337754,-0.00032325 ,0.00188053,0.00034841,0.00257891,0.00033940,0.00043073,-0.00024679,-0 .00048466,-0.00036218,0.00033045,0.00002743,0.00008080,0.00001915,0.00 222255,0.00180588,0.00085536,-0.00027093,-0.00074330,0.00035359,-0.000 43868,-0.00017763,0.00023755,0.16973415,-0.00691635,-0.07501185,-0.007 88693,0.04048152,-0.00086400,-0.00060221,-0.00064716,0.00305468,-0.001 57859,0.00392795,-0.00677054,0.00091583,-0.00051463,0.00253120,-0.1848 1452,0.00270239,0.14115109\\0.00000013,0.00000099,0.00000049,0.,-0.000 00110,-0.00000008,-0.00000018,-0.00000058,0.00000037,0.00000004,-0.000 00145,0.00000016,0.00000137,-0.00002110,0.00000199,0.00000362,0.000004 00,0.00000196,-0.00000107,-0.00000170,-0.00000076,0.00000059,0.0000001 6,0.00000020,-0.00000171,0.00000342,0.00000022,-0.00000025,-0.00000041 ,0.00000068,0.00000094,0.00000005,-0.00000094,0.00000049,-0.00000066,- 0.00000128,-0.00000006,0.00000157,0.00000028,0.00000076,0.00000129,0.0 0000039,0.00000382,-0.00000009,0.00000093,-0.00000080,0.00000409,-0.00 000374,-0.00000114,-0.00000114,0.00000007,-0.00000056,-0.00000150,0.00 000099,-0.00000005,-0.00000115,-0.00000042,-0.00000595,0.00001532,-0.0 0000153\\\@ TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 3 days 18 hours 52 minutes 35.0 seconds. File lengths (MBytes): RWF= 855 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 2 19:45:37 2018.