Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/10307062/Gau-94011.inp" -scrdir="/scratch/10307062/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 94016. 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 3-Jul-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=2-mp-15-p16-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; ---- M016 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -0.74765 1.49263 -1.62539 6 -0.80681 1.51195 -0.53047 1 -0.09365 2.2563 -0.16092 1 -1.80889 1.83981 -0.23722 6 -0.50528 0.12823 0.05313 6 0.83786 -0.44473 -0.46061 1 0.77056 -0.50363 -1.56396 1 0.91721 -1.48535 -0.1156 6 2.06108 0.3151 -0.05355 1 2.02685 1.40247 -0.03976 6 3.39872 -0.34938 -0.02932 1 3.78095 -0.55332 -1.04728 1 3.35848 -1.3219 0.48202 1 4.15052 0.26931 0.47405 6 -0.57919 0.11888 1.58238 1 0.17282 0.7948 2.0037 1 -0.39077 -0.88974 1.96628 1 -1.5676 0.44031 1.92318 8 -1.43275 -0.854 -0.49084 8 -2.79209 -0.5249 -0.07022 1 -3.2085 -0.39072 -0.94001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0967 estimate D2E/DX2 ! ! R2 R(2,3) 1.0951 estimate D2E/DX2 ! ! R3 R(2,4) 1.0944 estimate D2E/DX2 ! ! R4 R(2,5) 1.5317 estimate D2E/DX2 ! ! R5 R(5,6) 1.548 estimate D2E/DX2 ! ! R6 R(5,15) 1.5311 estimate D2E/DX2 ! ! R7 R(5,19) 1.4563 estimate D2E/DX2 ! ! R8 R(6,7) 1.107 estimate D2E/DX2 ! ! R9 R(6,8) 1.0992 estimate D2E/DX2 ! ! R10 R(6,9) 1.4964 estimate D2E/DX2 ! ! R11 R(9,10) 1.088 estimate D2E/DX2 ! ! R12 R(9,11) 1.4938 estimate D2E/DX2 ! ! R13 R(11,12) 1.1063 estimate D2E/DX2 ! ! R14 R(11,13) 1.0995 estimate D2E/DX2 ! ! R15 R(11,14) 1.0961 estimate D2E/DX2 ! ! R16 R(15,16) 1.0954 estimate D2E/DX2 ! ! R17 R(15,17) 1.0955 estimate D2E/DX2 ! ! R18 R(15,18) 1.0938 estimate D2E/DX2 ! ! R19 R(19,20) 1.4605 estimate D2E/DX2 ! ! R20 R(20,21) 0.9736 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.286 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.796 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.7237 estimate D2E/DX2 ! ! A4 A(3,2,4) 107.5929 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.9324 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.4137 estimate D2E/DX2 ! ! A7 A(2,5,6) 112.2545 estimate D2E/DX2 ! ! A8 A(2,5,15) 112.1212 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.975 estimate D2E/DX2 ! ! A10 A(6,5,15) 111.784 estimate D2E/DX2 ! ! A11 A(6,5,19) 100.3103 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.7686 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.3217 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.9913 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.5337 estimate D2E/DX2 ! ! A16 A(7,6,8) 105.4776 estimate D2E/DX2 ! ! A17 A(7,6,9) 110.3559 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.6527 estimate D2E/DX2 ! ! A19 A(6,9,10) 119.0259 estimate D2E/DX2 ! ! A20 A(6,9,11) 120.6987 estimate D2E/DX2 ! ! A21 A(10,9,11) 118.199 estimate D2E/DX2 ! ! A22 A(9,11,12) 112.1145 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.6067 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.7509 estimate D2E/DX2 ! ! A25 A(12,11,13) 106.112 estimate D2E/DX2 ! ! A26 A(12,11,14) 106.8368 estimate D2E/DX2 ! ! A27 A(13,11,14) 108.1069 estimate D2E/DX2 ! ! A28 A(5,15,16) 110.3204 estimate D2E/DX2 ! ! A29 A(5,15,17) 110.3238 estimate D2E/DX2 ! ! A30 A(5,15,18) 110.6728 estimate D2E/DX2 ! ! A31 A(16,15,17) 108.3756 estimate D2E/DX2 ! ! A32 A(16,15,18) 108.6147 estimate D2E/DX2 ! ! A33 A(17,15,18) 108.4679 estimate D2E/DX2 ! ! A34 A(5,19,20) 109.4627 estimate D2E/DX2 ! ! A35 A(19,20,21) 99.8949 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 53.1874 estimate D2E/DX2 ! ! D2 D(1,2,5,15) 179.9983 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -57.5753 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -67.0703 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 59.7406 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -177.833 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 173.7433 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -59.4458 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 62.9806 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -58.8968 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -172.175 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 64.6625 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 174.1113 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 60.8331 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -62.3294 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 57.8214 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -55.4567 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -178.6192 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -62.0999 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 178.188 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 58.1347 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 64.9641 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -54.748 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -174.8014 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 175.3565 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 55.6444 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -64.4089 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -63.8261 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 177.769 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 59.9809 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -39.3001 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 157.3764 estimate D2E/DX2 ! ! D33 D(7,6,9,10) 82.6499 estimate D2E/DX2 ! ! D34 D(7,6,9,11) -80.6736 estimate D2E/DX2 ! ! D35 D(8,6,9,10) -161.5812 estimate D2E/DX2 ! ! D36 D(8,6,9,11) 35.0953 estimate D2E/DX2 ! ! D37 D(6,9,11,12) 71.4312 estimate D2E/DX2 ! ! D38 D(6,9,11,13) -47.4591 estimate D2E/DX2 ! ! D39 D(6,9,11,14) -168.6521 estimate D2E/DX2 ! ! D40 D(10,9,11,12) -92.0268 estimate D2E/DX2 ! ! D41 D(10,9,11,13) 149.0828 estimate D2E/DX2 ! ! D42 D(10,9,11,14) 27.8898 estimate D2E/DX2 ! ! D43 D(5,19,20,21) 119.3921 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= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.747648 1.492628 -1.625391 2 6 0 -0.806806 1.511945 -0.530468 3 1 0 -0.093648 2.256295 -0.160918 4 1 0 -1.808894 1.839808 -0.237217 5 6 0 -0.505282 0.128228 0.053129 6 6 0 0.837863 -0.444727 -0.460614 7 1 0 0.770562 -0.503631 -1.563961 8 1 0 0.917209 -1.485351 -0.115603 9 6 0 2.061078 0.315101 -0.053551 10 1 0 2.026855 1.402469 -0.039763 11 6 0 3.398716 -0.349378 -0.029320 12 1 0 3.780948 -0.553322 -1.047283 13 1 0 3.358481 -1.321897 0.482023 14 1 0 4.150518 0.269308 0.474049 15 6 0 -0.579185 0.118883 1.582380 16 1 0 0.172823 0.794797 2.003700 17 1 0 -0.390769 -0.889742 1.966281 18 1 0 -1.567599 0.440306 1.923184 19 8 0 -1.432745 -0.854004 -0.490837 20 8 0 -2.792087 -0.524904 -0.070216 21 1 0 -3.208499 -0.390721 -0.940008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096690 0.000000 3 H 1.776396 1.095088 0.000000 4 H 1.781517 1.094381 1.766735 0.000000 5 C 2.176639 1.531723 2.178056 2.170993 0.000000 6 C 2.761140 2.557026 2.872812 3.503474 1.547982 7 H 2.508742 2.760207 3.214433 3.729015 2.154531 8 H 3.730894 3.482546 3.876055 4.301524 2.157681 9 C 3.427272 3.143985 2.902173 4.163550 2.575365 10 H 3.196907 2.877918 2.289155 3.865647 2.836201 11 C 4.809653 4.626239 4.359295 5.652872 3.933968 12 H 5.002829 5.057659 4.867452 6.134298 4.477408 13 H 5.405834 5.138620 5.013385 6.100447 4.149154 14 H 5.467741 5.208480 4.729085 6.203786 4.676917 15 C 3.493616 2.540976 2.800601 2.790108 1.531064 16 H 3.808482 2.809979 2.625367 3.168747 2.169993 17 H 4.324715 3.489261 3.809305 3.783771 2.170144 18 H 3.791053 2.783455 3.132703 2.585375 2.173250 19 O 2.695042 2.447669 3.402350 2.731746 1.456319 20 O 3.266303 2.881306 3.876192 2.566402 2.381443 21 H 3.173727 3.091276 4.161246 2.725448 2.926262 6 7 8 9 10 6 C 0.000000 7 H 1.106966 0.000000 8 H 1.099194 1.755853 0.000000 9 C 1.496427 2.148742 2.133990 0.000000 10 H 2.236728 2.744935 3.094603 1.087994 0.000000 11 C 2.598668 3.047312 2.730523 1.493785 2.225102 12 H 3.002952 3.054808 3.152413 2.167859 2.813727 13 H 2.830461 3.398961 2.518667 2.156353 3.076956 14 H 3.515270 4.021818 3.725695 2.155509 2.461301 15 C 2.549413 3.479770 2.774150 3.112195 3.327219 16 H 2.837524 3.843359 3.200723 2.833354 2.825321 17 H 2.756337 3.736359 2.529782 3.397488 3.888875 18 H 3.500289 4.303277 3.746876 4.134060 4.207020 19 O 2.307397 2.475665 2.462049 3.710098 4.154993 20 O 3.651763 3.863185 3.831892 4.925352 5.190173 21 H 4.075019 4.029267 4.347335 5.390031 5.606684 11 12 13 14 15 11 C 0.000000 12 H 1.106320 0.000000 13 H 1.099492 1.762942 0.000000 14 H 1.096065 1.768545 1.777447 0.000000 15 C 4.317469 5.135927 4.334956 4.860156 0.000000 16 H 3.981042 4.913704 4.116347 4.293953 1.095393 17 H 4.316783 5.157322 4.055448 4.918683 1.095539 18 H 5.394456 6.198220 5.426654 5.901364 1.093811 19 O 4.879617 5.251917 4.911337 5.776302 2.444034 20 O 6.193426 6.645318 6.226528 7.009049 2.835925 21 H 6.669809 6.992161 6.783398 7.522654 3.679053 16 17 18 19 20 16 H 0.000000 17 H 1.776713 0.000000 18 H 1.777981 1.776461 0.000000 19 O 3.393981 2.669161 2.742430 0.000000 20 O 3.851419 3.169662 2.530740 1.460493 0.000000 21 H 4.637263 4.078620 3.403091 1.889362 0.973623 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.747648 1.492628 -1.625391 2 6 0 -0.806806 1.511945 -0.530468 3 1 0 -0.093648 2.256295 -0.160918 4 1 0 -1.808894 1.839808 -0.237217 5 6 0 -0.505282 0.128228 0.053129 6 6 0 0.837863 -0.444727 -0.460614 7 1 0 0.770562 -0.503631 -1.563961 8 1 0 0.917209 -1.485351 -0.115603 9 6 0 2.061078 0.315101 -0.053551 10 1 0 2.026855 1.402469 -0.039763 11 6 0 3.398716 -0.349378 -0.029320 12 1 0 3.780948 -0.553322 -1.047283 13 1 0 3.358481 -1.321897 0.482023 14 1 0 4.150518 0.269308 0.474049 15 6 0 -0.579185 0.118883 1.582380 16 1 0 0.172823 0.794797 2.003700 17 1 0 -0.390769 -0.889742 1.966281 18 1 0 -1.567599 0.440306 1.923184 19 8 0 -1.432745 -0.854004 -0.490837 20 8 0 -2.792087 -0.524904 -0.070216 21 1 0 -3.208499 -0.390721 -0.940008 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9748141 1.0210723 1.0032301 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 404.6618604207 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 404.6490670583 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.99D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.792859278 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0068 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.30569 -19.30559 -10.35197 -10.29791 -10.29071 Alpha occ. eigenvalues -- -10.28346 -10.27717 -10.27043 -1.21122 -1.01675 Alpha occ. eigenvalues -- -0.90177 -0.85655 -0.79023 -0.78857 -0.69218 Alpha occ. eigenvalues -- -0.63999 -0.60084 -0.57175 -0.55315 -0.54801 Alpha occ. eigenvalues -- -0.51023 -0.50368 -0.49556 -0.47787 -0.47247 Alpha occ. eigenvalues -- -0.46064 -0.44989 -0.43544 -0.43312 -0.40816 Alpha occ. eigenvalues -- -0.38911 -0.34727 -0.27085 Alpha virt. eigenvalues -- 0.02860 0.03307 0.03796 0.04089 0.05113 Alpha virt. eigenvalues -- 0.05396 0.05477 0.06086 0.06212 0.07335 Alpha virt. eigenvalues -- 0.07779 0.08113 0.08520 0.09415 0.10697 Alpha virt. eigenvalues -- 0.11395 0.11542 0.11618 0.12200 0.12497 Alpha virt. eigenvalues -- 0.12874 0.13296 0.13763 0.14403 0.14753 Alpha virt. eigenvalues -- 0.14856 0.15513 0.15630 0.16083 0.16322 Alpha virt. eigenvalues -- 0.17263 0.17975 0.18559 0.18941 0.19148 Alpha virt. eigenvalues -- 0.19416 0.20120 0.20992 0.21505 0.22572 Alpha virt. eigenvalues -- 0.22955 0.23093 0.23176 0.23691 0.23953 Alpha virt. eigenvalues -- 0.25526 0.25678 0.26844 0.27060 0.27737 Alpha virt. eigenvalues -- 0.28405 0.29116 0.29130 0.30021 0.30091 Alpha virt. eigenvalues -- 0.30516 0.30563 0.30983 0.31762 0.32241 Alpha virt. eigenvalues -- 0.32624 0.33544 0.33927 0.34526 0.34650 Alpha virt. eigenvalues -- 0.35549 0.35711 0.36194 0.36966 0.37411 Alpha virt. eigenvalues -- 0.37458 0.37981 0.38179 0.38614 0.39040 Alpha virt. eigenvalues -- 0.39339 0.39617 0.40051 0.40617 0.40745 Alpha virt. eigenvalues -- 0.41631 0.42161 0.42352 0.43084 0.43534 Alpha virt. eigenvalues -- 0.43707 0.44001 0.44037 0.44637 0.44965 Alpha virt. eigenvalues -- 0.45610 0.46057 0.46630 0.47355 0.47707 Alpha virt. eigenvalues -- 0.48047 0.48699 0.48816 0.49189 0.49827 Alpha virt. eigenvalues -- 0.50018 0.50489 0.51518 0.52469 0.52574 Alpha virt. eigenvalues -- 0.53049 0.53133 0.54636 0.54780 0.55240 Alpha virt. eigenvalues -- 0.55536 0.56272 0.57024 0.57233 0.57842 Alpha virt. eigenvalues -- 0.58333 0.59096 0.59248 0.60455 0.61049 Alpha virt. eigenvalues -- 0.61793 0.62111 0.63340 0.63827 0.64559 Alpha virt. eigenvalues -- 0.65179 0.66223 0.66675 0.68143 0.68485 Alpha virt. eigenvalues -- 0.69025 0.69770 0.70493 0.70947 0.71723 Alpha virt. eigenvalues -- 0.72734 0.73107 0.74147 0.74390 0.74950 Alpha virt. eigenvalues -- 0.75832 0.76083 0.77073 0.77231 0.77799 Alpha virt. eigenvalues -- 0.78549 0.79450 0.80157 0.81188 0.81709 Alpha virt. eigenvalues -- 0.82320 0.82473 0.83056 0.83437 0.83982 Alpha virt. eigenvalues -- 0.85491 0.85742 0.85855 0.86201 0.86981 Alpha virt. eigenvalues -- 0.87331 0.88021 0.88536 0.89255 0.89623 Alpha virt. eigenvalues -- 0.90743 0.91597 0.92024 0.92229 0.92788 Alpha virt. eigenvalues -- 0.93467 0.94091 0.94950 0.95392 0.95920 Alpha virt. eigenvalues -- 0.97007 0.97271 0.97562 0.98363 0.99181 Alpha virt. eigenvalues -- 0.99720 1.00059 1.00523 1.01537 1.01731 Alpha virt. eigenvalues -- 1.02200 1.02733 1.03818 1.04356 1.04374 Alpha virt. eigenvalues -- 1.05307 1.06101 1.07161 1.07616 1.07779 Alpha virt. eigenvalues -- 1.08489 1.09382 1.09648 1.10241 1.11030 Alpha virt. eigenvalues -- 1.11547 1.12373 1.13179 1.13458 1.14968 Alpha virt. eigenvalues -- 1.15426 1.16335 1.16393 1.16894 1.17964 Alpha virt. eigenvalues -- 1.18593 1.19338 1.19714 1.20339 1.21200 Alpha virt. eigenvalues -- 1.21773 1.22874 1.22897 1.23403 1.25143 Alpha virt. eigenvalues -- 1.25827 1.26850 1.27411 1.27911 1.28612 Alpha virt. eigenvalues -- 1.29152 1.30609 1.31985 1.32362 1.33156 Alpha virt. eigenvalues -- 1.34979 1.35193 1.35713 1.36452 1.36961 Alpha virt. eigenvalues -- 1.39029 1.39711 1.40015 1.40710 1.41160 Alpha virt. eigenvalues -- 1.41594 1.42625 1.43318 1.44995 1.45252 Alpha virt. eigenvalues -- 1.45628 1.46962 1.47326 1.48420 1.48898 Alpha virt. eigenvalues -- 1.49397 1.50269 1.51062 1.51652 1.52529 Alpha virt. eigenvalues -- 1.52868 1.53308 1.54179 1.54908 1.55245 Alpha virt. eigenvalues -- 1.55925 1.57262 1.57342 1.58399 1.58801 Alpha virt. eigenvalues -- 1.59763 1.60282 1.61072 1.61390 1.62160 Alpha virt. eigenvalues -- 1.62387 1.63534 1.64588 1.64878 1.65742 Alpha virt. eigenvalues -- 1.66401 1.67993 1.68418 1.68978 1.69734 Alpha virt. eigenvalues -- 1.70049 1.70452 1.71353 1.71919 1.72920 Alpha virt. eigenvalues -- 1.74199 1.74705 1.75519 1.76472 1.77021 Alpha virt. eigenvalues -- 1.77622 1.78877 1.79664 1.79839 1.80209 Alpha virt. eigenvalues -- 1.81752 1.82988 1.83542 1.84248 1.85239 Alpha virt. eigenvalues -- 1.86641 1.87023 1.87696 1.89074 1.89717 Alpha virt. eigenvalues -- 1.90714 1.91175 1.92547 1.92759 1.93197 Alpha virt. eigenvalues -- 1.94678 1.95448 1.96292 1.96514 1.97278 Alpha virt. eigenvalues -- 1.99171 2.00973 2.02132 2.02965 2.03555 Alpha virt. eigenvalues -- 2.04969 2.05290 2.05863 2.06604 2.07316 Alpha virt. eigenvalues -- 2.09726 2.10109 2.11762 2.11852 2.13034 Alpha virt. eigenvalues -- 2.15061 2.15308 2.15950 2.17117 2.18137 Alpha virt. eigenvalues -- 2.19203 2.20224 2.21343 2.22580 2.23178 Alpha virt. eigenvalues -- 2.24056 2.25840 2.26729 2.27828 2.29433 Alpha virt. eigenvalues -- 2.30353 2.31293 2.31848 2.33703 2.34433 Alpha virt. eigenvalues -- 2.35456 2.36760 2.39442 2.40152 2.40652 Alpha virt. eigenvalues -- 2.41062 2.42739 2.43686 2.46177 2.48183 Alpha virt. eigenvalues -- 2.49707 2.52125 2.55748 2.58074 2.58343 Alpha virt. eigenvalues -- 2.58800 2.63020 2.63437 2.66177 2.68515 Alpha virt. eigenvalues -- 2.70627 2.70985 2.74739 2.76548 2.78364 Alpha virt. eigenvalues -- 2.79448 2.82250 2.86589 2.88902 2.93369 Alpha virt. eigenvalues -- 2.96097 3.00423 3.01135 3.02046 3.03677 Alpha virt. eigenvalues -- 3.06431 3.08514 3.11543 3.11930 3.13704 Alpha virt. eigenvalues -- 3.15072 3.19622 3.21044 3.24191 3.24667 Alpha virt. eigenvalues -- 3.27464 3.27764 3.28556 3.30758 3.32362 Alpha virt. eigenvalues -- 3.33610 3.34995 3.36534 3.38349 3.38490 Alpha virt. eigenvalues -- 3.38911 3.41224 3.42074 3.44152 3.44704 Alpha virt. eigenvalues -- 3.46799 3.46952 3.47380 3.47775 3.49400 Alpha virt. eigenvalues -- 3.51413 3.52572 3.53027 3.54339 3.55664 Alpha virt. eigenvalues -- 3.57431 3.58682 3.58935 3.59561 3.61402 Alpha virt. eigenvalues -- 3.62072 3.62801 3.64066 3.65506 3.66022 Alpha virt. eigenvalues -- 3.66657 3.67477 3.68664 3.70038 3.70958 Alpha virt. eigenvalues -- 3.71578 3.72461 3.73974 3.75167 3.76542 Alpha virt. eigenvalues -- 3.76954 3.77945 3.79543 3.80498 3.81451 Alpha virt. eigenvalues -- 3.82030 3.83318 3.83785 3.84536 3.86848 Alpha virt. eigenvalues -- 3.88098 3.89925 3.90622 3.91963 3.93611 Alpha virt. eigenvalues -- 3.94258 3.95665 3.97025 3.97888 3.99279 Alpha virt. eigenvalues -- 4.00131 4.00332 4.02178 4.02288 4.04155 Alpha virt. eigenvalues -- 4.04438 4.05685 4.06930 4.09071 4.09420 Alpha virt. eigenvalues -- 4.11274 4.12080 4.12941 4.14784 4.15736 Alpha virt. eigenvalues -- 4.18232 4.18610 4.19126 4.20961 4.21924 Alpha virt. eigenvalues -- 4.23118 4.23847 4.25330 4.26719 4.29200 Alpha virt. eigenvalues -- 4.31954 4.32570 4.33790 4.34947 4.36790 Alpha virt. eigenvalues -- 4.39066 4.40050 4.40356 4.42827 4.44060 Alpha virt. eigenvalues -- 4.45792 4.46170 4.49989 4.51234 4.52267 Alpha virt. eigenvalues -- 4.53606 4.55950 4.56034 4.57081 4.58259 Alpha virt. eigenvalues -- 4.58655 4.60028 4.61866 4.63305 4.64704 Alpha virt. eigenvalues -- 4.65215 4.66986 4.67681 4.69962 4.70851 Alpha virt. eigenvalues -- 4.71997 4.72562 4.74173 4.77678 4.78636 Alpha virt. eigenvalues -- 4.79217 4.80106 4.82061 4.82903 4.85509 Alpha virt. eigenvalues -- 4.86748 4.88252 4.89944 4.92203 4.92741 Alpha virt. eigenvalues -- 4.94485 4.98078 4.98570 5.00425 5.01520 Alpha virt. eigenvalues -- 5.02608 5.04620 5.05741 5.07168 5.07618 Alpha virt. eigenvalues -- 5.09251 5.09737 5.12053 5.14508 5.16277 Alpha virt. eigenvalues -- 5.17149 5.17601 5.19389 5.21152 5.21650 Alpha virt. eigenvalues -- 5.23459 5.25401 5.26338 5.27299 5.29368 Alpha virt. eigenvalues -- 5.30062 5.31058 5.32576 5.33176 5.36264 Alpha virt. eigenvalues -- 5.38709 5.39747 5.41507 5.43401 5.47117 Alpha virt. eigenvalues -- 5.47587 5.50864 5.51738 5.54001 5.55477 Alpha virt. eigenvalues -- 5.56801 5.60156 5.60898 5.64493 5.65558 Alpha virt. eigenvalues -- 5.71792 5.74453 5.81194 5.82723 5.85512 Alpha virt. eigenvalues -- 5.86424 5.89143 5.89273 5.93361 5.95301 Alpha virt. eigenvalues -- 5.98379 5.99199 6.00736 6.03369 6.04715 Alpha virt. eigenvalues -- 6.06345 6.10240 6.19894 6.31835 6.35427 Alpha virt. eigenvalues -- 6.37652 6.39588 6.46558 6.49389 6.50849 Alpha virt. eigenvalues -- 6.53899 6.61468 6.63287 6.65086 6.68062 Alpha virt. eigenvalues -- 6.70740 6.73070 6.75115 6.78195 6.84605 Alpha virt. eigenvalues -- 6.88323 6.92035 6.95345 6.98292 7.01200 Alpha virt. eigenvalues -- 7.10133 7.12713 7.18768 7.26494 7.38919 Alpha virt. eigenvalues -- 7.53515 7.57767 7.73019 7.87641 8.16628 Alpha virt. eigenvalues -- 8.36993 14.97064 15.54707 16.30808 16.94122 Alpha virt. eigenvalues -- 17.29624 17.59221 18.80953 19.61746 Beta occ. eigenvalues -- -19.30569 -19.30558 -10.35167 -10.29146 -10.28665 Beta occ. eigenvalues -- -10.28421 -10.27720 -10.27035 -1.21117 -1.01646 Beta occ. eigenvalues -- -0.89103 -0.84800 -0.78933 -0.78701 -0.67756 Beta occ. eigenvalues -- -0.63020 -0.60012 -0.56956 -0.55003 -0.54150 Beta occ. eigenvalues -- -0.50580 -0.49878 -0.48778 -0.47140 -0.47047 Beta occ. eigenvalues -- -0.45987 -0.44604 -0.43195 -0.42861 -0.40654 Beta occ. eigenvalues -- -0.38874 -0.34712 Beta virt. eigenvalues -- 0.01940 0.03095 0.03555 0.04120 0.04286 Beta virt. eigenvalues -- 0.05297 0.05639 0.05844 0.06225 0.06592 Beta virt. eigenvalues -- 0.07600 0.07964 0.08325 0.08840 0.09533 Beta virt. eigenvalues -- 0.10843 0.11540 0.11669 0.11842 0.12342 Beta virt. eigenvalues -- 0.12802 0.13062 0.13462 0.13903 0.14467 Beta virt. eigenvalues -- 0.14884 0.14968 0.15754 0.15902 0.16336 Beta virt. eigenvalues -- 0.16611 0.17447 0.18049 0.18696 0.19142 Beta virt. eigenvalues -- 0.19238 0.19551 0.20267 0.21142 0.21683 Beta virt. eigenvalues -- 0.22688 0.23088 0.23328 0.23395 0.23860 Beta virt. eigenvalues -- 0.24163 0.25558 0.25831 0.26986 0.27290 Beta virt. eigenvalues -- 0.27859 0.28550 0.29202 0.29316 0.30188 Beta virt. eigenvalues -- 0.30363 0.30628 0.30739 0.31282 0.31934 Beta virt. eigenvalues -- 0.32578 0.32755 0.33734 0.33979 0.34587 Beta virt. eigenvalues -- 0.34892 0.35658 0.35882 0.36418 0.37278 Beta virt. eigenvalues -- 0.37517 0.37670 0.38046 0.38327 0.38789 Beta virt. eigenvalues -- 0.39285 0.39609 0.39704 0.40253 0.40791 Beta virt. eigenvalues -- 0.40994 0.41841 0.42390 0.42438 0.43166 Beta virt. eigenvalues -- 0.43612 0.43770 0.44027 0.44172 0.44721 Beta virt. eigenvalues -- 0.45073 0.45704 0.46181 0.46699 0.47620 Beta virt. eigenvalues -- 0.47905 0.48279 0.48836 0.49034 0.49304 Beta virt. eigenvalues -- 0.49939 0.50117 0.50659 0.51637 0.52480 Beta virt. eigenvalues -- 0.52722 0.53157 0.53252 0.54851 0.54873 Beta virt. eigenvalues -- 0.55306 0.55600 0.56321 0.57084 0.57366 Beta virt. eigenvalues -- 0.57886 0.58494 0.59251 0.59428 0.60508 Beta virt. eigenvalues -- 0.61060 0.61783 0.62266 0.63385 0.63959 Beta virt. eigenvalues -- 0.64601 0.65210 0.66343 0.66840 0.68268 Beta virt. eigenvalues -- 0.68519 0.69219 0.69787 0.70435 0.70942 Beta virt. eigenvalues -- 0.71822 0.72831 0.73140 0.74178 0.74412 Beta virt. eigenvalues -- 0.75000 0.75846 0.76135 0.77183 0.77382 Beta virt. eigenvalues -- 0.77869 0.78619 0.79618 0.80129 0.81253 Beta virt. eigenvalues -- 0.81718 0.82362 0.82601 0.83190 0.83553 Beta virt. eigenvalues -- 0.84011 0.85537 0.85722 0.85984 0.86303 Beta virt. eigenvalues -- 0.87015 0.87423 0.88091 0.88600 0.89376 Beta virt. eigenvalues -- 0.89669 0.90780 0.91699 0.92092 0.92258 Beta virt. eigenvalues -- 0.92882 0.93655 0.94143 0.95107 0.95460 Beta virt. eigenvalues -- 0.95961 0.97148 0.97322 0.97737 0.98441 Beta virt. eigenvalues -- 0.99506 0.99768 1.00159 1.00544 1.01562 Beta virt. eigenvalues -- 1.01832 1.02430 1.02845 1.03846 1.04293 Beta virt. eigenvalues -- 1.04412 1.05366 1.06107 1.07173 1.07682 Beta virt. eigenvalues -- 1.07853 1.08489 1.09470 1.09672 1.10255 Beta virt. eigenvalues -- 1.10993 1.11636 1.12509 1.13156 1.13504 Beta virt. eigenvalues -- 1.14970 1.15417 1.16381 1.16503 1.17024 Beta virt. eigenvalues -- 1.17984 1.18694 1.19364 1.19789 1.20371 Beta virt. eigenvalues -- 1.21235 1.21816 1.22844 1.23282 1.23469 Beta virt. eigenvalues -- 1.25121 1.25827 1.26857 1.27472 1.27941 Beta virt. eigenvalues -- 1.28674 1.29220 1.30633 1.31984 1.32361 Beta virt. eigenvalues -- 1.33270 1.35021 1.35263 1.35815 1.36613 Beta virt. eigenvalues -- 1.36955 1.39017 1.39742 1.40003 1.40820 Beta virt. eigenvalues -- 1.41146 1.41624 1.42653 1.43379 1.45051 Beta virt. eigenvalues -- 1.45428 1.45702 1.47061 1.47362 1.48413 Beta virt. eigenvalues -- 1.48888 1.49494 1.50460 1.51079 1.51754 Beta virt. eigenvalues -- 1.52610 1.52939 1.53411 1.54497 1.55034 Beta virt. eigenvalues -- 1.55435 1.56172 1.57320 1.57424 1.58477 Beta virt. eigenvalues -- 1.58898 1.59840 1.60364 1.61133 1.61414 Beta virt. eigenvalues -- 1.62342 1.62539 1.63613 1.64647 1.64997 Beta virt. eigenvalues -- 1.65883 1.66615 1.68078 1.68537 1.69182 Beta virt. eigenvalues -- 1.69816 1.70217 1.70649 1.71411 1.72011 Beta virt. eigenvalues -- 1.73051 1.74319 1.75202 1.75576 1.76591 Beta virt. eigenvalues -- 1.77357 1.77777 1.79258 1.79697 1.79882 Beta virt. eigenvalues -- 1.80291 1.81847 1.83106 1.83727 1.84460 Beta virt. eigenvalues -- 1.85525 1.86723 1.87252 1.87782 1.89203 Beta virt. eigenvalues -- 1.89923 1.90772 1.91366 1.92626 1.92859 Beta virt. eigenvalues -- 1.93440 1.94903 1.95535 1.96376 1.96655 Beta virt. eigenvalues -- 1.97432 1.99291 2.01161 2.02187 2.03051 Beta virt. eigenvalues -- 2.03765 2.05226 2.05406 2.06034 2.06780 Beta virt. eigenvalues -- 2.07516 2.09831 2.10298 2.11905 2.12050 Beta virt. eigenvalues -- 2.13163 2.15160 2.15395 2.16178 2.17472 Beta virt. eigenvalues -- 2.18244 2.19326 2.20405 2.21385 2.22705 Beta virt. eigenvalues -- 2.23295 2.24098 2.25954 2.26846 2.28011 Beta virt. eigenvalues -- 2.29604 2.30609 2.31381 2.32204 2.33899 Beta virt. eigenvalues -- 2.34609 2.35620 2.36895 2.39670 2.40277 Beta virt. eigenvalues -- 2.40702 2.41118 2.42912 2.43805 2.46333 Beta virt. eigenvalues -- 2.48276 2.49864 2.52407 2.55901 2.58194 Beta virt. eigenvalues -- 2.58467 2.58854 2.63113 2.63506 2.66377 Beta virt. eigenvalues -- 2.68817 2.70755 2.71083 2.74830 2.76626 Beta virt. eigenvalues -- 2.78494 2.79623 2.82525 2.86684 2.89095 Beta virt. eigenvalues -- 2.93678 2.96160 3.01042 3.01264 3.02508 Beta virt. eigenvalues -- 3.05018 3.06861 3.09453 3.11953 3.12582 Beta virt. eigenvalues -- 3.14416 3.15528 3.20100 3.21431 3.24528 Beta virt. eigenvalues -- 3.25332 3.27870 3.28128 3.28825 3.31236 Beta virt. eigenvalues -- 3.32958 3.33861 3.35438 3.37244 3.38557 Beta virt. eigenvalues -- 3.38935 3.39314 3.41978 3.42234 3.44642 Beta virt. eigenvalues -- 3.45387 3.46989 3.47226 3.47878 3.48146 Beta virt. eigenvalues -- 3.50338 3.52309 3.52935 3.53520 3.54622 Beta virt. eigenvalues -- 3.56204 3.57652 3.58760 3.59124 3.60144 Beta virt. eigenvalues -- 3.61553 3.62392 3.63162 3.64452 3.66120 Beta virt. eigenvalues -- 3.66262 3.67372 3.67712 3.69214 3.70226 Beta virt. eigenvalues -- 3.71424 3.71898 3.72656 3.74615 3.75353 Beta virt. eigenvalues -- 3.77162 3.77477 3.78586 3.79918 3.80787 Beta virt. eigenvalues -- 3.81857 3.82313 3.83660 3.84266 3.84924 Beta virt. eigenvalues -- 3.87205 3.88591 3.90795 3.91063 3.92462 Beta virt. eigenvalues -- 3.94121 3.94646 3.96059 3.97202 3.98277 Beta virt. eigenvalues -- 3.99700 4.00434 4.00674 4.02368 4.02671 Beta virt. eigenvalues -- 4.04335 4.04817 4.05986 4.07133 4.09345 Beta virt. eigenvalues -- 4.09684 4.11536 4.12733 4.13283 4.15299 Beta virt. eigenvalues -- 4.16061 4.18445 4.18748 4.19659 4.21467 Beta virt. eigenvalues -- 4.22181 4.23329 4.24236 4.25453 4.27118 Beta virt. eigenvalues -- 4.29466 4.32399 4.32806 4.34048 4.35446 Beta virt. eigenvalues -- 4.37321 4.39363 4.40305 4.40535 4.43113 Beta virt. eigenvalues -- 4.44197 4.46106 4.46495 4.50098 4.51615 Beta virt. eigenvalues -- 4.52677 4.53786 4.56083 4.56292 4.57143 Beta virt. eigenvalues -- 4.58521 4.58928 4.60417 4.62171 4.63729 Beta virt. eigenvalues -- 4.64972 4.65329 4.67231 4.67973 4.70224 Beta virt. eigenvalues -- 4.71050 4.72194 4.72847 4.74411 4.77830 Beta virt. eigenvalues -- 4.78850 4.79431 4.80424 4.82224 4.83105 Beta virt. eigenvalues -- 4.85671 4.86949 4.88392 4.90397 4.92466 Beta virt. eigenvalues -- 4.92955 4.94891 4.98340 4.98970 5.00566 Beta virt. eigenvalues -- 5.01817 5.02786 5.04919 5.06363 5.07434 Beta virt. eigenvalues -- 5.07716 5.09618 5.10020 5.12388 5.14685 Beta virt. eigenvalues -- 5.16531 5.17485 5.18065 5.19620 5.21321 Beta virt. eigenvalues -- 5.21903 5.23722 5.25663 5.26635 5.27608 Beta virt. eigenvalues -- 5.29470 5.30254 5.31261 5.32732 5.33501 Beta virt. eigenvalues -- 5.36354 5.38852 5.40062 5.41715 5.43652 Beta virt. eigenvalues -- 5.47186 5.47789 5.51236 5.51871 5.54082 Beta virt. eigenvalues -- 5.55796 5.57094 5.60310 5.61014 5.64613 Beta virt. eigenvalues -- 5.65688 5.72111 5.74977 5.81243 5.82887 Beta virt. eigenvalues -- 5.85757 5.86701 5.89192 5.89477 5.93563 Beta virt. eigenvalues -- 5.95414 5.98574 5.99482 6.01033 6.03670 Beta virt. eigenvalues -- 6.04812 6.06447 6.10317 6.19920 6.32014 Beta virt. eigenvalues -- 6.35856 6.37743 6.39826 6.46601 6.49418 Beta virt. eigenvalues -- 6.51095 6.53987 6.61492 6.63314 6.65120 Beta virt. eigenvalues -- 6.68067 6.70747 6.73089 6.75209 6.78200 Beta virt. eigenvalues -- 6.84611 6.88326 6.92047 6.95345 6.98293 Beta virt. eigenvalues -- 7.01206 7.10134 7.12716 7.18776 7.26501 Beta virt. eigenvalues -- 7.38923 7.53522 7.57772 7.73020 7.87646 Beta virt. eigenvalues -- 8.16629 8.36997 14.97100 15.54763 16.32367 Beta virt. eigenvalues -- 16.94153 17.29667 17.59227 18.81261 19.61905 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.408134 0.515193 -0.014727 0.009074 -0.115971 -0.040512 2 C 0.515193 6.744865 0.328141 0.484243 -0.491750 -0.054464 3 H -0.014727 0.328141 0.403819 -0.018318 0.065608 -0.000398 4 H 0.009074 0.484243 -0.018318 0.378023 -0.105583 0.018979 5 C -0.115971 -0.491750 0.065608 -0.105583 6.260138 -0.255370 6 C -0.040512 -0.054464 -0.000398 0.018979 -0.255370 5.995685 7 H -0.024705 -0.062426 0.005791 -0.003698 -0.031543 0.382193 8 H 0.003234 0.034891 0.002106 0.002380 -0.126717 0.539042 9 C -0.006154 -0.038348 -0.006420 -0.001422 0.133041 -0.258068 10 H -0.002673 -0.021511 -0.024304 0.002030 0.018961 -0.041156 11 C 0.004363 0.010398 0.003028 0.000395 -0.063427 0.020547 12 H 0.000552 0.001530 -0.000117 0.000063 -0.000789 -0.005273 13 H 0.000157 0.001414 -0.000064 0.000020 -0.004345 -0.009985 14 H 0.000145 0.000206 0.000426 0.000007 -0.000373 -0.000035 15 C 0.003905 -0.079640 -0.015957 -0.046862 -0.400372 -0.062982 16 H -0.003245 -0.031082 0.002014 -0.003855 0.025997 -0.017974 17 H 0.002095 0.002761 -0.002547 -0.003100 -0.068990 -0.037743 18 H -0.002313 -0.026890 -0.003629 -0.002722 -0.091655 0.008369 19 O 0.018413 0.093797 -0.004400 0.005596 -0.520322 0.015835 20 O 0.000566 0.009478 0.002313 -0.003321 -0.127348 0.004539 21 H 0.004160 0.019893 -0.000990 0.004720 -0.011198 0.001240 7 8 9 10 11 12 1 H -0.024705 0.003234 -0.006154 -0.002673 0.004363 0.000552 2 C -0.062426 0.034891 -0.038348 -0.021511 0.010398 0.001530 3 H 0.005791 0.002106 -0.006420 -0.024304 0.003028 -0.000117 4 H -0.003698 0.002380 -0.001422 0.002030 0.000395 0.000063 5 C -0.031543 -0.126717 0.133041 0.018961 -0.063427 -0.000789 6 C 0.382193 0.539042 -0.258068 -0.041156 0.020547 -0.005273 7 H 0.467050 -0.037717 -0.041179 -0.007377 -0.014064 0.001473 8 H -0.037717 0.478876 -0.066390 -0.003291 0.027202 -0.001701 9 C -0.041179 -0.066390 6.861975 0.302123 -0.216230 -0.045296 10 H -0.007377 -0.003291 0.302123 0.444236 -0.062142 -0.004133 11 C -0.014064 0.027202 -0.216230 -0.062142 6.091802 0.405724 12 H 0.001473 -0.001701 -0.045296 -0.004133 0.405724 0.346670 13 H -0.002166 -0.003802 -0.022295 -0.002211 0.402686 0.011127 14 H 0.000463 0.000584 -0.025952 -0.006276 0.415242 0.005116 15 C 0.024570 -0.031443 -0.028226 0.005118 0.001088 0.001087 16 H 0.005551 -0.000610 -0.009497 0.002699 -0.000166 -0.000333 17 H 0.001858 -0.013317 -0.010277 0.001575 -0.000319 0.000394 18 H 0.000724 -0.002597 0.017496 0.003031 -0.001116 0.000060 19 O 0.021213 0.006625 -0.001485 -0.001858 0.000946 -0.000227 20 O 0.000292 -0.004951 -0.002553 -0.000166 -0.000081 0.000004 21 H -0.001952 0.000333 0.000253 0.000349 0.000032 -0.000022 13 14 15 16 17 18 1 H 0.000157 0.000145 0.003905 -0.003245 0.002095 -0.002313 2 C 0.001414 0.000206 -0.079640 -0.031082 0.002761 -0.026890 3 H -0.000064 0.000426 -0.015957 0.002014 -0.002547 -0.003629 4 H 0.000020 0.000007 -0.046862 -0.003855 -0.003100 -0.002722 5 C -0.004345 -0.000373 -0.400372 0.025997 -0.068990 -0.091655 6 C -0.009985 -0.000035 -0.062982 -0.017974 -0.037743 0.008369 7 H -0.002166 0.000463 0.024570 0.005551 0.001858 0.000724 8 H -0.003802 0.000584 -0.031443 -0.000610 -0.013317 -0.002597 9 C -0.022295 -0.025952 -0.028226 -0.009497 -0.010277 0.017496 10 H -0.002211 -0.006276 0.005118 0.002699 0.001575 0.003031 11 C 0.402686 0.415242 0.001088 -0.000166 -0.000319 -0.001116 12 H 0.011127 0.005116 0.001087 -0.000333 0.000394 0.000060 13 H 0.352043 0.000536 0.003184 -0.000495 0.000935 0.000103 14 H 0.000536 0.334273 -0.000602 0.000303 -0.000373 -0.000196 15 C 0.003184 -0.000602 6.549721 0.357278 0.488569 0.430179 16 H -0.000495 0.000303 0.357278 0.403252 -0.006805 -0.042181 17 H 0.000935 -0.000373 0.488569 -0.006805 0.388773 0.001261 18 H 0.000103 -0.000196 0.430179 -0.042181 0.001261 0.444802 19 O 0.000351 0.000120 0.100258 0.000826 0.019324 0.014802 20 O -0.000020 -0.000012 0.019511 0.008152 -0.005232 -0.031610 21 H 0.000035 0.000006 -0.004280 -0.001590 -0.000217 0.004237 19 20 21 1 H 0.018413 0.000566 0.004160 2 C 0.093797 0.009478 0.019893 3 H -0.004400 0.002313 -0.000990 4 H 0.005596 -0.003321 0.004720 5 C -0.520322 -0.127348 -0.011198 6 C 0.015835 0.004539 0.001240 7 H 0.021213 0.000292 -0.001952 8 H 0.006625 -0.004951 0.000333 9 C -0.001485 -0.002553 0.000253 10 H -0.001858 -0.000166 0.000349 11 C 0.000946 -0.000081 0.000032 12 H -0.000227 0.000004 -0.000022 13 H 0.000351 -0.000020 0.000035 14 H 0.000120 -0.000012 0.000006 15 C 0.100258 0.019511 -0.004280 16 H 0.000826 0.008152 -0.001590 17 H 0.019324 -0.005232 -0.000217 18 H 0.014802 -0.031610 0.004237 19 O 8.944200 -0.116987 0.017956 20 O -0.116987 8.396222 0.178361 21 H 0.017956 0.178361 0.618695 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000095 -0.000552 0.000585 -0.000430 -0.000328 0.000972 2 C -0.000552 0.014742 -0.001950 0.002415 -0.001409 -0.001292 3 H 0.000585 -0.001950 -0.000959 0.001307 0.002908 0.000388 4 H -0.000430 0.002415 0.001307 -0.001671 -0.004660 -0.000223 5 C -0.000328 -0.001409 0.002908 -0.004660 0.006067 0.016991 6 C 0.000972 -0.001292 0.000388 -0.000223 0.016991 -0.099063 7 H -0.000168 0.001439 0.000005 -0.000025 -0.001083 0.017331 8 H 0.000128 -0.000642 0.000016 0.000063 -0.003507 0.013493 9 C 0.000282 -0.007682 -0.003875 0.002257 -0.008773 -0.040760 10 H 0.000033 -0.001125 0.001356 0.000319 0.003241 0.011852 11 C -0.000126 0.000219 0.000433 -0.000213 0.001288 0.029208 12 H 0.000013 0.000195 -0.000023 -0.000001 0.000092 0.003588 13 H -0.000010 0.000166 0.000037 0.000009 0.000681 0.003969 14 H -0.000006 -0.000167 0.000054 -0.000026 -0.000577 0.001310 15 C -0.000226 -0.002842 0.000009 0.000401 -0.004797 0.006207 16 H 0.000069 -0.003056 0.000342 -0.000506 -0.000452 0.006108 17 H -0.000017 -0.000301 0.000319 -0.000327 0.000082 -0.000249 18 H -0.000178 0.004223 -0.000535 0.001160 -0.000629 -0.005902 19 O -0.000067 -0.004266 -0.000449 0.000502 0.004125 0.001741 20 O -0.000105 0.000439 -0.000031 0.000413 -0.000505 -0.000348 21 H 0.000020 0.000210 0.000038 -0.000059 0.000083 0.000067 7 8 9 10 11 12 1 H -0.000168 0.000128 0.000282 0.000033 -0.000126 0.000013 2 C 0.001439 -0.000642 -0.007682 -0.001125 0.000219 0.000195 3 H 0.000005 0.000016 -0.003875 0.001356 0.000433 -0.000023 4 H -0.000025 0.000063 0.002257 0.000319 -0.000213 -0.000001 5 C -0.001083 -0.003507 -0.008773 0.003241 0.001288 0.000092 6 C 0.017331 0.013493 -0.040760 0.011852 0.029208 0.003588 7 H 0.043143 -0.004832 0.012592 0.000255 0.002265 -0.000238 8 H -0.004832 0.023482 -0.039353 0.002658 0.004940 -0.000107 9 C 0.012592 -0.039353 1.381551 -0.071419 -0.091914 -0.009411 10 H 0.000255 0.002658 -0.071419 -0.082970 0.012858 0.000288 11 C 0.002265 0.004940 -0.091914 0.012858 -0.050332 0.018128 12 H -0.000238 -0.000107 -0.009411 0.000288 0.018128 0.036667 13 H 0.000534 0.000519 -0.016719 0.000350 0.005499 0.000100 14 H -0.000185 0.000378 0.003810 -0.001034 0.001404 -0.003570 15 C -0.000553 0.003138 -0.011638 -0.001811 -0.000857 -0.000280 16 H -0.000336 0.001354 -0.017675 -0.000991 0.000855 -0.000314 17 H 0.000166 -0.000277 -0.000544 0.000070 -0.000268 0.000063 18 H 0.000470 -0.001503 0.012493 0.000281 -0.001151 0.000037 19 O -0.002442 0.000539 -0.002976 -0.000484 -0.000153 0.000000 20 O 0.000247 0.000068 -0.000063 -0.000021 -0.000068 -0.000004 21 H 0.000044 0.000017 -0.000116 0.000011 0.000004 -0.000002 13 14 15 16 17 18 1 H -0.000010 -0.000006 -0.000226 0.000069 -0.000017 -0.000178 2 C 0.000166 -0.000167 -0.002842 -0.003056 -0.000301 0.004223 3 H 0.000037 0.000054 0.000009 0.000342 0.000319 -0.000535 4 H 0.000009 -0.000026 0.000401 -0.000506 -0.000327 0.001160 5 C 0.000681 -0.000577 -0.004797 -0.000452 0.000082 -0.000629 6 C 0.003969 0.001310 0.006207 0.006108 -0.000249 -0.005902 7 H 0.000534 -0.000185 -0.000553 -0.000336 0.000166 0.000470 8 H 0.000519 0.000378 0.003138 0.001354 -0.000277 -0.001503 9 C -0.016719 0.003810 -0.011638 -0.017675 -0.000544 0.012493 10 H 0.000350 -0.001034 -0.001811 -0.000991 0.000070 0.000281 11 C 0.005499 0.001404 -0.000857 0.000855 -0.000268 -0.001151 12 H 0.000100 -0.003570 -0.000280 -0.000314 0.000063 0.000037 13 H 0.008863 0.002009 -0.000241 -0.000091 -0.000062 0.000015 14 H 0.002009 0.006150 0.000340 0.000477 -0.000075 -0.000127 15 C -0.000241 0.000340 0.030821 0.005870 0.001063 -0.013472 16 H -0.000091 0.000477 0.005870 0.003176 -0.000095 -0.006821 17 H -0.000062 -0.000075 0.001063 -0.000095 0.000649 -0.002617 18 H 0.000015 -0.000127 -0.013472 -0.006821 -0.002617 0.017715 19 O -0.000135 0.000057 0.001645 0.000756 0.000225 -0.001340 20 O -0.000006 -0.000001 0.000013 -0.000019 -0.000094 -0.000059 21 H 0.000002 0.000000 0.000016 0.000000 0.000028 -0.000087 19 20 21 1 H -0.000067 -0.000105 0.000020 2 C -0.004266 0.000439 0.000210 3 H -0.000449 -0.000031 0.000038 4 H 0.000502 0.000413 -0.000059 5 C 0.004125 -0.000505 0.000083 6 C 0.001741 -0.000348 0.000067 7 H -0.002442 0.000247 0.000044 8 H 0.000539 0.000068 0.000017 9 C -0.002976 -0.000063 -0.000116 10 H -0.000484 -0.000021 0.000011 11 C -0.000153 -0.000068 0.000004 12 H 0.000000 -0.000004 -0.000002 13 H -0.000135 -0.000006 0.000002 14 H 0.000057 -0.000001 0.000000 15 C 0.001645 0.000013 0.000016 16 H 0.000756 -0.000019 0.000000 17 H 0.000225 -0.000094 0.000028 18 H -0.001340 -0.000059 -0.000087 19 O 0.002242 0.000314 -0.000366 20 O 0.000314 -0.000645 0.000022 21 H -0.000366 0.000022 0.000285 Mulliken charges and spin densities: 1 2 1 H 0.240307 -0.000017 2 C -1.440698 -0.001236 3 H 0.278625 -0.000024 4 H 0.283349 0.000702 5 C 1.912009 0.008840 6 C -0.202469 -0.034612 7 H 0.315648 0.068630 8 H 0.197265 0.000571 9 C -0.535098 1.090070 10 H 0.396977 -0.126282 11 C -1.025907 -0.067981 12 H 0.284090 0.045221 13 H 0.272792 0.005489 14 H 0.276392 0.010223 15 C -1.314104 0.012808 16 H 0.311761 -0.011348 17 H 0.241375 -0.002262 18 H 0.279846 0.001976 19 O -0.614981 -0.000535 20 O -0.327155 -0.000452 21 H 0.169978 0.000219 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.638417 -0.000575 5 C 1.912009 0.008840 6 C 0.310444 0.034589 9 C -0.138121 0.963788 11 C -0.192634 -0.007048 15 C -0.481122 0.001174 19 O -0.614981 -0.000535 20 O -0.157176 -0.000233 Electronic spatial extent (au): = 1301.3093 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7422 Y= 1.2586 Z= -0.8578 Tot= 1.6943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.2484 YY= -52.1964 ZZ= -50.2109 XY= -2.6391 XZ= 3.4404 YZ= -0.1597 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9702 YY= -1.9778 ZZ= 0.0077 XY= -2.6391 XZ= 3.4404 YZ= -0.1597 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7389 YYY= -3.5482 ZZZ= -6.1979 XYY= -0.9313 XXY= 2.8913 XXZ= -15.5788 XZZ= -11.7562 YZZ= -2.6832 YYZ= 1.3381 XYZ= -0.5861 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1130.5383 YYYY= -261.1555 ZZZZ= -241.8742 XXXY= 6.7599 XXXZ= 60.7282 YYYX= 8.1225 YYYZ= 0.7225 ZZZX= 7.8062 ZZZY= 1.1958 XXYY= -250.6114 XXZZ= -226.3178 YYZZ= -84.7206 XXYZ= 9.3910 YYXZ= 3.8352 ZZXY= 3.5296 N-N= 4.046490670583D+02 E-N=-1.711725340058D+03 KE= 3.841625335002D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00007 0.30632 0.10930 0.10218 2 C(13) -0.00088 -0.98507 -0.35150 -0.32858 3 H(1) 0.00007 0.29085 0.10378 0.09702 4 H(1) 0.00013 0.58004 0.20697 0.19348 5 C(13) 0.01295 14.55842 5.19481 4.85617 6 C(13) -0.02653 -29.82245 -10.64139 -9.94770 7 H(1) 0.02704 120.86134 43.12633 40.31500 8 H(1) 0.00639 28.55295 10.18840 9.52424 9 C(13) 0.04813 54.10436 19.30578 18.04727 10 H(1) -0.01253 -56.02160 -19.98990 -18.68679 11 C(13) -0.02675 -30.07563 -10.73173 -10.03215 12 H(1) 0.02845 127.15679 45.37270 42.41494 13 H(1) 0.01092 48.79703 17.41199 16.27694 14 H(1) 0.00375 16.76495 5.98215 5.59219 15 C(13) 0.00083 0.93455 0.33347 0.31173 16 H(1) 0.00063 2.83037 1.00995 0.94411 17 H(1) -0.00002 -0.08088 -0.02886 -0.02698 18 H(1) 0.00000 0.02055 0.00733 0.00686 19 O(17) -0.00343 2.08001 0.74220 0.69382 20 O(17) 0.00156 -0.94491 -0.33717 -0.31519 21 H(1) 0.00010 0.46822 0.16707 0.15618 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002983 -0.001436 -0.001547 2 Atom 0.005129 -0.002326 -0.002803 3 Atom 0.002444 0.001717 -0.004161 4 Atom 0.002652 -0.000942 -0.001710 5 Atom 0.024717 -0.011412 -0.013305 6 Atom 0.004969 -0.009097 0.004129 7 Atom 0.001805 -0.005532 0.003727 8 Atom -0.001170 0.009445 -0.008275 9 Atom -0.519987 -0.537830 1.057818 10 Atom -0.071788 0.072015 -0.000228 11 Atom 0.007279 -0.008171 0.000892 12 Atom 0.007154 -0.005039 -0.002114 13 Atom 0.001437 0.006749 -0.008187 14 Atom 0.016363 -0.009111 -0.007252 15 Atom 0.008831 -0.005207 -0.003624 16 Atom 0.005688 -0.006732 0.001045 17 Atom 0.002390 -0.001809 -0.000580 18 Atom 0.003232 -0.002373 -0.000859 19 Atom 0.002173 -0.008706 0.006533 20 Atom 0.000739 0.000141 -0.000880 21 Atom 0.001792 -0.000902 -0.000890 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003150 0.003133 -0.001370 2 Atom -0.004310 0.001363 -0.000600 3 Atom -0.007261 0.000594 -0.000812 4 Atom -0.002044 0.000331 -0.000148 5 Atom -0.007951 -0.004020 0.002204 6 Atom 0.009525 0.010772 0.003226 7 Atom 0.007010 0.008398 0.006138 8 Atom 0.012189 0.000486 0.002703 9 Atom 0.025783 -0.253738 -0.164458 10 Atom -0.004220 -0.012290 -0.000375 11 Atom -0.010836 -0.006098 0.001001 12 Atom -0.008271 -0.007374 0.004231 13 Atom -0.012175 0.003444 -0.002766 14 Atom -0.000758 0.004304 -0.001173 15 Atom 0.005950 -0.000941 0.003287 16 Atom -0.001281 -0.009629 0.003256 17 Atom 0.003130 -0.004361 -0.002387 18 Atom -0.000412 -0.002637 0.000594 19 Atom 0.001208 -0.000604 -0.001676 20 Atom 0.000527 0.003010 0.000190 21 Atom 0.000297 0.000368 0.000072 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0033 -1.749 -0.624 -0.584 -0.5761 -0.5094 0.6392 1 H(1) Bbb -0.0029 -1.525 -0.544 -0.509 0.0569 0.7551 0.6531 Bcc 0.0061 3.275 1.168 1.092 0.8154 -0.4127 0.4060 Baa -0.0043 -0.577 -0.206 -0.192 0.4177 0.9084 -0.0160 2 C(13) Bbb -0.0030 -0.406 -0.145 -0.135 -0.1257 0.0753 0.9892 Bcc 0.0073 0.982 0.350 0.328 0.8999 -0.4112 0.1456 Baa -0.0052 -2.786 -0.994 -0.929 0.6695 0.7213 0.1776 3 H(1) Bbb -0.0042 -2.241 -0.800 -0.748 -0.1747 -0.0796 0.9814 Bcc 0.0094 5.027 1.794 1.677 0.7220 -0.6880 0.0727 Baa -0.0019 -0.996 -0.355 -0.332 0.4129 0.9107 -0.0134 4 H(1) Bbb -0.0017 -0.926 -0.330 -0.309 -0.0564 0.0402 0.9976 Bcc 0.0036 1.922 0.686 0.641 0.9090 -0.4112 0.0680 Baa -0.0148 -1.986 -0.709 -0.663 -0.0434 -0.6143 0.7879 5 C(13) Bbb -0.0121 -1.619 -0.578 -0.540 0.2308 0.7612 0.6061 Bcc 0.0269 3.606 1.287 1.203 0.9720 -0.2081 -0.1087 Baa -0.0142 -1.905 -0.680 -0.636 -0.5053 0.8503 0.1473 6 C(13) Bbb -0.0042 -0.567 -0.202 -0.189 -0.4757 -0.4169 0.7745 Bcc 0.0184 2.472 0.882 0.825 0.7200 0.3213 0.6151 Baa -0.0099 -5.279 -1.884 -1.761 -0.4396 0.8888 -0.1296 7 H(1) Bbb -0.0054 -2.900 -1.035 -0.967 -0.6454 -0.2123 0.7337 Bcc 0.0153 8.179 2.919 2.728 0.6247 0.4062 0.6670 Baa -0.0100 -5.312 -1.895 -1.772 0.6402 -0.4852 0.5955 8 H(1) Bbb -0.0077 -4.120 -1.470 -1.374 -0.5441 0.2608 0.7974 Bcc 0.0177 9.432 3.366 3.146 0.5422 0.8346 0.0971 Baa -0.5598 -75.118 -26.804 -25.057 0.9879 0.0026 0.1552 9 C(13) Bbb -0.5546 -74.422 -26.556 -24.825 -0.0181 0.9950 0.0986 Bcc 1.1144 149.541 53.360 49.881 -0.1542 -0.1002 0.9829 Baa -0.0740 -39.462 -14.081 -13.163 0.9860 0.0289 0.1645 10 H(1) Bbb 0.0018 0.972 0.347 0.324 -0.1644 -0.0046 0.9864 Bcc 0.0721 38.490 13.734 12.839 -0.0293 0.9996 -0.0002 Baa -0.0140 -1.881 -0.671 -0.628 0.4803 0.8662 0.1383 11 C(13) Bbb -0.0013 -0.170 -0.061 -0.057 0.2744 -0.2981 0.9142 Bcc 0.0153 2.051 0.732 0.684 0.8331 -0.4011 -0.3809 Baa -0.0093 -4.948 -1.766 -1.650 0.4021 0.9074 -0.1221 12 H(1) Bbb -0.0062 -3.290 -1.174 -1.097 0.4456 -0.0775 0.8919 Bcc 0.0154 8.238 2.940 2.748 0.7998 -0.4130 -0.4355 Baa -0.0096 -5.131 -1.831 -1.711 -0.5484 -0.2745 0.7899 13 H(1) Bbb -0.0077 -4.092 -1.460 -1.365 0.5575 0.5839 0.5901 Bcc 0.0173 9.223 3.291 3.076 -0.6232 0.7640 -0.1672 Baa -0.0097 -5.201 -1.856 -1.735 -0.0583 0.8610 0.5052 14 H(1) Bbb -0.0074 -3.953 -1.411 -1.319 -0.1692 -0.5073 0.8450 Bcc 0.0172 9.154 3.266 3.054 0.9839 -0.0362 0.1752 Baa -0.0094 -1.262 -0.450 -0.421 -0.2907 0.8105 -0.5084 15 C(13) Bbb -0.0016 -0.217 -0.077 -0.072 -0.1910 0.4715 0.8609 Bcc 0.0110 1.479 0.528 0.493 0.9375 0.3474 0.0178 Baa -0.0086 -4.607 -1.644 -1.537 -0.3139 0.7608 -0.5681 16 H(1) Bbb -0.0051 -2.713 -0.968 -0.905 0.5568 0.6321 0.5389 Bcc 0.0137 7.320 2.612 2.442 0.7691 -0.1472 -0.6220 Baa -0.0038 -2.003 -0.715 -0.668 0.3906 0.3930 0.8324 17 H(1) Bbb -0.0035 -1.852 -0.661 -0.618 -0.5435 0.8283 -0.1360 Bcc 0.0072 3.855 1.376 1.286 0.7429 0.3993 -0.5372 Baa -0.0027 -1.424 -0.508 -0.475 -0.1821 0.8243 -0.5361 18 H(1) Bbb -0.0019 -1.021 -0.364 -0.341 0.4132 0.5589 0.7190 Bcc 0.0046 2.445 0.872 0.815 0.8922 -0.0906 -0.4424 Baa -0.0090 0.651 0.232 0.217 -0.1014 0.9895 0.1028 19 O(17) Bbb 0.0022 -0.157 -0.056 -0.052 0.9823 0.0832 0.1679 Bcc 0.0068 -0.494 -0.176 -0.165 -0.1576 -0.1180 0.9804 Baa -0.0032 0.231 0.083 0.077 -0.6111 0.0516 0.7899 20 O(17) Bbb 0.0001 -0.004 -0.001 -0.001 -0.1079 0.9831 -0.1477 Bcc 0.0031 -0.227 -0.081 -0.076 0.7842 0.1754 0.5952 Baa -0.0010 -0.517 -0.184 -0.172 -0.0242 -0.6818 0.7311 21 H(1) Bbb -0.0009 -0.483 -0.173 -0.161 -0.1709 0.7234 0.6690 Bcc 0.0019 1.000 0.357 0.334 0.9850 0.1087 0.1340 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000035118 -0.000607062 0.004006570 2 6 0.000340810 -0.000713485 0.000164002 3 1 -0.002014239 -0.002994816 -0.000815259 4 1 0.003337404 -0.001666967 -0.000622929 5 6 -0.002443124 -0.003362624 -0.002067210 6 6 -0.000414045 0.000766146 0.000598098 7 1 0.000386406 0.000726274 0.004091241 8 1 -0.000321103 0.003561153 -0.000647987 9 6 -0.000320793 -0.001111350 -0.001722516 10 1 -0.000303933 -0.003683969 0.000237988 11 6 -0.000166683 -0.000142356 -0.000061664 12 1 -0.002271804 0.001090060 0.003839553 13 1 -0.000541698 0.003649512 -0.001797949 14 1 -0.003212097 -0.002095259 -0.001888671 15 6 0.000412727 -0.000187731 -0.001110945 16 1 -0.002158584 -0.001973477 -0.002064440 17 1 -0.000543393 0.003345821 -0.001899897 18 1 0.003238104 -0.000791063 -0.001649911 19 8 -0.010071151 0.009292434 0.007820936 20 8 0.011492888 -0.002011121 -0.014869625 21 1 0.005609428 -0.001090121 0.010460615 ------------------------------------------------------------------- Cartesian Forces: Max 0.014869625 RMS 0.003911913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017886760 RMS 0.003242248 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 0.00346 0.00355 0.00495 0.00813 Eigenvalues --- 0.00848 0.00947 0.00952 0.03772 0.03857 Eigenvalues --- 0.05396 0.05536 0.05595 0.05597 0.05643 Eigenvalues --- 0.05795 0.07089 0.07154 0.07172 0.09808 Eigenvalues --- 0.13166 0.15421 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16962 0.21962 Eigenvalues --- 0.22095 0.25000 0.27823 0.29265 0.29325 Eigenvalues --- 0.32755 0.32923 0.32993 0.33038 0.33738 Eigenvalues --- 0.33771 0.34051 0.34121 0.34180 0.34197 Eigenvalues --- 0.34231 0.34311 0.34376 0.35046 0.36903 Eigenvalues --- 0.37429 0.52643 RFO step: Lambda=-3.13913344D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04332215 RMS(Int)= 0.00195240 Iteration 2 RMS(Cart)= 0.00180914 RMS(Int)= 0.00001043 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00001040 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07244 -0.00399 0.00000 -0.01162 -0.01162 2.06083 R2 2.06942 -0.00362 0.00000 -0.01049 -0.01049 2.05893 R3 2.06808 -0.00372 0.00000 -0.01075 -0.01075 2.05733 R4 2.89454 -0.00677 0.00000 -0.02288 -0.02288 2.87166 R5 2.92526 -0.00812 0.00000 -0.02885 -0.02885 2.89641 R6 2.89329 -0.00676 0.00000 -0.02282 -0.02282 2.87047 R7 2.75204 -0.00993 0.00000 -0.02630 -0.02630 2.72574 R8 2.09186 -0.00414 0.00000 -0.01246 -0.01246 2.07941 R9 2.07717 -0.00360 0.00000 -0.01056 -0.01056 2.06662 R10 2.82784 -0.00711 0.00000 -0.02151 -0.02151 2.80633 R11 2.05601 -0.00367 0.00000 -0.01038 -0.01038 2.04563 R12 2.82285 -0.00666 0.00000 -0.01996 -0.01996 2.80288 R13 2.09064 -0.00452 0.00000 -0.01357 -0.01357 2.07708 R14 2.07774 -0.00405 0.00000 -0.01188 -0.01188 2.06586 R15 2.07126 -0.00425 0.00000 -0.01235 -0.01235 2.05891 R16 2.06999 -0.00349 0.00000 -0.01012 -0.01012 2.05987 R17 2.07027 -0.00384 0.00000 -0.01113 -0.01113 2.05914 R18 2.06700 -0.00367 0.00000 -0.01059 -0.01059 2.05641 R19 2.75993 -0.01789 0.00000 -0.04806 -0.04806 2.71187 R20 1.83988 -0.01190 0.00000 -0.02246 -0.02246 1.81742 A1 1.88995 0.00075 0.00000 0.00446 0.00445 1.89439 A2 1.89885 0.00072 0.00000 0.00476 0.00475 1.90360 A3 1.93249 -0.00068 0.00000 -0.00407 -0.00408 1.92842 A4 1.87785 0.00072 0.00000 0.00425 0.00424 1.88209 A5 1.93613 -0.00079 0.00000 -0.00504 -0.00505 1.93108 A6 1.92708 -0.00063 0.00000 -0.00379 -0.00380 1.92328 A7 1.95921 -0.00006 0.00000 -0.00353 -0.00356 1.95565 A8 1.95688 0.00005 0.00000 -0.00304 -0.00308 1.95381 A9 1.91943 -0.00020 0.00000 0.00138 0.00139 1.92082 A10 1.95100 -0.00051 0.00000 -0.00563 -0.00566 1.94534 A11 1.75075 0.00047 0.00000 0.00680 0.00682 1.75756 A12 1.91582 0.00029 0.00000 0.00544 0.00545 1.92127 A13 1.87312 0.00083 0.00000 0.00310 0.00308 1.87620 A14 1.88480 0.00063 0.00000 0.00184 0.00183 1.88663 A15 2.01644 -0.00263 0.00000 -0.01377 -0.01379 2.00265 A16 1.84093 -0.00002 0.00000 0.00710 0.00708 1.84802 A17 1.92607 0.00060 0.00000 0.00092 0.00091 1.92698 A18 1.91380 0.00081 0.00000 0.00267 0.00265 1.91645 A19 2.07739 0.00018 0.00000 0.00110 0.00108 2.07847 A20 2.10659 -0.00108 0.00000 -0.00422 -0.00424 2.10235 A21 2.06296 0.00091 0.00000 0.00573 0.00571 2.06868 A22 1.95677 -0.00095 0.00000 -0.00614 -0.00615 1.95062 A23 1.94790 -0.00072 0.00000 -0.00459 -0.00460 1.94331 A24 1.95042 -0.00019 0.00000 -0.00072 -0.00072 1.94970 A25 1.85200 0.00074 0.00000 0.00364 0.00362 1.85563 A26 1.86465 0.00067 0.00000 0.00442 0.00442 1.86908 A27 1.88682 0.00060 0.00000 0.00426 0.00426 1.89108 A28 1.92545 -0.00093 0.00000 -0.00638 -0.00639 1.91906 A29 1.92551 -0.00053 0.00000 -0.00283 -0.00284 1.92267 A30 1.93160 -0.00045 0.00000 -0.00250 -0.00251 1.92909 A31 1.89151 0.00070 0.00000 0.00383 0.00381 1.89533 A32 1.89568 0.00062 0.00000 0.00300 0.00299 1.89867 A33 1.89312 0.00066 0.00000 0.00530 0.00530 1.89842 A34 1.91048 -0.00330 0.00000 -0.01302 -0.01302 1.89747 A35 1.74349 -0.00077 0.00000 -0.00469 -0.00469 1.73880 D1 0.92830 0.00035 0.00000 0.00699 0.00699 0.93528 D2 3.14156 -0.00034 0.00000 -0.00597 -0.00597 3.13559 D3 -1.00488 -0.00007 0.00000 -0.00012 -0.00012 -1.00500 D4 -1.17060 0.00037 0.00000 0.00741 0.00741 -1.16319 D5 1.04267 -0.00032 0.00000 -0.00555 -0.00555 1.03712 D6 -3.10377 -0.00004 0.00000 0.00030 0.00030 -3.10347 D7 3.03239 0.00040 0.00000 0.00779 0.00778 3.04018 D8 -1.03752 -0.00029 0.00000 -0.00517 -0.00517 -1.04270 D9 1.09922 -0.00002 0.00000 0.00068 0.00068 1.09990 D10 -1.02794 0.00023 0.00000 0.00185 0.00186 -1.02608 D11 -3.00502 -0.00045 0.00000 -0.00875 -0.00874 -3.01376 D12 1.12857 -0.00015 0.00000 -0.00404 -0.00404 1.12454 D13 3.03882 0.00062 0.00000 0.01338 0.01337 3.05219 D14 1.06174 -0.00006 0.00000 0.00278 0.00277 1.06451 D15 -1.08785 0.00023 0.00000 0.00749 0.00747 -1.08038 D16 1.00917 0.00024 0.00000 0.00574 0.00575 1.01492 D17 -0.96790 -0.00044 0.00000 -0.00486 -0.00485 -0.97276 D18 -3.11749 -0.00015 0.00000 -0.00015 -0.00015 -3.11765 D19 -1.08385 0.00013 0.00000 -0.00063 -0.00064 -1.08449 D20 3.10997 0.00019 0.00000 0.00049 0.00048 3.11044 D21 1.01464 0.00000 0.00000 -0.00267 -0.00268 1.01197 D22 1.13384 -0.00032 0.00000 -0.01241 -0.01240 1.12144 D23 -0.95553 -0.00026 0.00000 -0.01129 -0.01128 -0.96681 D24 -3.05086 -0.00044 0.00000 -0.01445 -0.01443 -3.06529 D25 3.06055 0.00013 0.00000 -0.00419 -0.00419 3.05636 D26 0.97118 0.00020 0.00000 -0.00306 -0.00307 0.96811 D27 -1.12415 0.00001 0.00000 -0.00622 -0.00622 -1.13037 D28 -1.11398 -0.00003 0.00000 -0.00109 -0.00109 -1.11507 D29 3.10265 -0.00011 0.00000 -0.00112 -0.00111 3.10154 D30 1.04686 0.00011 0.00000 -0.00031 -0.00032 1.04655 D31 -0.68592 0.00009 0.00000 0.00791 0.00790 -0.67801 D32 2.74674 -0.00009 0.00000 -0.00323 -0.00323 2.74350 D33 1.44251 -0.00026 0.00000 0.00265 0.00265 1.44516 D34 -1.40802 -0.00045 0.00000 -0.00850 -0.00849 -1.41651 D35 -2.82012 0.00053 0.00000 0.01334 0.01334 -2.80678 D36 0.61253 0.00035 0.00000 0.00220 0.00220 0.61473 D37 1.24671 -0.00007 0.00000 0.00255 0.00257 1.24928 D38 -0.82832 0.00012 0.00000 0.00520 0.00520 -0.82312 D39 -2.94354 0.00000 0.00000 0.00347 0.00347 -2.94006 D40 -1.60617 -0.00014 0.00000 -0.00777 -0.00777 -1.61394 D41 2.60199 0.00006 0.00000 -0.00512 -0.00514 2.59685 D42 0.48677 -0.00007 0.00000 -0.00685 -0.00686 0.47991 D43 2.08378 -0.00118 0.00000 -0.14653 -0.14653 1.93726 Item Value Threshold Converged? Maximum Force 0.017887 0.000450 NO RMS Force 0.003242 0.000300 NO Maximum Displacement 0.255126 0.001800 NO RMS Displacement 0.043417 0.001200 NO Predicted change in Energy=-1.619555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.744666 1.455409 -1.623732 2 6 0 -0.799376 1.480936 -0.534861 3 1 0 -0.082854 2.215723 -0.169104 4 1 0 -1.794005 1.807769 -0.236284 5 6 0 -0.502183 0.108108 0.045009 6 6 0 0.828930 -0.455789 -0.464274 7 1 0 0.766166 -0.512368 -1.561400 8 1 0 0.915804 -1.488739 -0.115788 9 6 0 2.028995 0.316459 -0.053383 10 1 0 1.977743 1.397567 -0.033580 11 6 0 3.363375 -0.330174 -0.018135 12 1 0 3.747644 -0.527039 -1.028923 13 1 0 3.323360 -1.297735 0.489134 14 1 0 4.099777 0.292652 0.488693 15 6 0 -0.561367 0.108048 1.562842 16 1 0 0.197208 0.779787 1.964724 17 1 0 -0.375384 -0.894955 1.945899 18 1 0 -1.539576 0.438386 1.906615 19 8 0 -1.425770 -0.863918 -0.486661 20 8 0 -2.751738 -0.522323 -0.057104 21 1 0 -3.130195 -0.255714 -0.900091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090543 0.000000 3 H 1.769750 1.089539 0.000000 4 H 1.774903 1.088693 1.760391 0.000000 5 C 2.158406 1.519616 2.159566 2.153318 0.000000 6 C 2.733720 2.531258 2.838213 3.472097 1.532714 7 H 2.481661 2.734587 3.178333 3.700465 2.138750 8 H 3.701225 3.454915 3.837083 4.269022 2.141603 9 C 3.384730 3.096371 2.842622 4.107649 2.541644 10 H 3.153322 2.823230 2.221217 3.799400 2.796233 11 C 4.758387 4.568985 4.287293 5.587214 3.890838 12 H 4.946185 4.995143 4.789023 6.065433 4.429195 13 H 5.347228 5.076075 4.937607 6.029744 4.099807 14 H 5.411375 5.144063 4.650301 6.128445 4.626981 15 C 3.464569 2.518299 2.769641 2.765014 1.518986 16 H 3.771022 2.780776 2.587193 3.141036 2.150722 17 H 4.289853 3.461040 3.772947 3.752215 2.153042 18 H 3.758932 2.756014 3.096704 2.555770 2.156582 19 O 2.671350 2.427558 3.374679 2.708542 1.442401 20 O 3.223985 2.837783 3.825230 2.525606 2.338454 21 H 3.023631 2.929516 3.991070 2.546371 2.816386 6 7 8 9 10 6 C 0.000000 7 H 1.100375 0.000000 8 H 1.093607 1.750853 0.000000 9 C 1.485043 2.134433 2.121752 0.000000 10 H 2.222655 2.729470 3.076563 1.082503 0.000000 11 C 2.576476 3.026608 2.709689 1.483222 2.214792 12 H 2.973684 3.028689 3.126979 2.148702 2.797743 13 H 2.800008 3.370569 2.489726 2.139002 3.057543 14 H 3.488087 3.995485 3.698166 2.140690 2.448803 15 C 2.521912 3.450818 2.747647 3.060326 3.264737 16 H 2.797455 3.798280 3.160874 2.764574 2.746849 17 H 2.729867 3.708187 2.504056 3.353459 3.835518 18 H 3.468499 4.271710 3.719250 4.073224 4.129881 19 O 2.291450 2.466422 2.451718 3.676469 4.111387 20 O 3.604358 3.826049 3.793187 4.853759 5.104363 21 H 3.988063 3.960408 4.301813 5.259424 5.438310 11 12 13 14 15 11 C 0.000000 12 H 1.099141 0.000000 13 H 1.093206 1.754562 0.000000 14 H 1.089530 1.760412 1.769790 0.000000 15 C 4.253837 5.068348 4.268510 4.786871 0.000000 16 H 3.897224 4.824449 4.033149 4.200716 1.090036 17 H 4.260836 5.097478 3.995636 4.853960 1.089649 18 H 5.322995 6.124061 5.354579 5.816704 1.088208 19 O 4.841520 5.212653 4.867711 5.728930 2.427422 20 O 6.118255 6.571637 6.148695 6.921368 2.796305 21 H 6.553614 6.884395 6.683123 7.382543 3.577324 16 17 18 19 20 16 H 0.000000 17 H 1.770022 0.000000 18 H 1.770974 1.770504 0.000000 19 O 3.368251 2.649834 2.727035 0.000000 20 O 3.805202 3.130165 2.499698 1.435060 0.000000 21 H 4.511213 4.012141 3.299916 1.856314 0.961737 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.744279 1.555768 -1.533298 2 6 0 -0.797662 1.516814 -0.444759 3 1 0 -0.078870 2.226867 -0.037012 4 1 0 -1.791118 1.827792 -0.126027 5 6 0 -0.503248 0.111293 0.052297 6 6 0 0.825852 -0.424657 -0.491268 7 1 0 0.761673 -0.415923 -1.589735 8 1 0 0.910533 -1.476664 -0.204759 9 6 0 2.028330 0.318934 -0.036876 10 1 0 1.979819 1.397088 0.047065 11 6 0 3.361120 -0.331906 -0.041778 12 1 0 3.743720 -0.469422 -1.062963 13 1 0 3.319261 -1.327745 0.407277 14 1 0 4.099673 0.257970 0.500127 15 6 0 -0.560671 0.021370 1.567531 16 1 0 0.200056 0.666242 2.007546 17 1 0 -0.376766 -1.003034 1.890195 18 1 0 -1.537647 0.333128 1.931566 19 8 0 -1.429892 -0.825237 -0.534869 20 8 0 -2.754498 -0.506480 -0.084079 21 1 0 -3.133262 -0.189428 -0.909278 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0654260 1.0458326 1.0285318 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 409.0661666725 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 409.0531868238 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.87D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p16-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999592 -0.028554 -0.000828 0.000128 Ang= -3.27 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -386.794344669 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0060 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000054086 0.000193256 -0.000151389 2 6 -0.000002609 0.000984903 -0.000343849 3 1 -0.000645029 0.000094602 -0.000216324 4 1 0.000194079 0.000594591 0.000126055 5 6 0.000631439 -0.003528281 -0.001986219 6 6 0.000629698 0.001027716 0.000386286 7 1 0.000178250 -0.000254133 -0.000092778 8 1 0.000077505 -0.000029029 -0.000095682 9 6 0.000853318 -0.000223237 -0.000645326 10 1 0.000058221 -0.000167548 0.000255470 11 6 0.000434428 0.000363131 0.000368764 12 1 0.000028621 -0.000102949 -0.000016385 13 1 0.000019495 -0.000018762 -0.000017887 14 1 0.000205817 -0.000180138 -0.000101142 15 6 -0.000076952 0.000306807 0.001004042 16 1 -0.000065700 -0.000158786 0.000086783 17 1 -0.000011868 0.000040338 0.000181621 18 1 0.000230506 -0.000010812 0.000282748 19 8 -0.004245157 0.003571288 0.005055427 20 8 0.003863315 -0.002828356 -0.005524213 21 1 -0.002411460 0.000325401 0.001444000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005524213 RMS 0.001498598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007588266 RMS 0.001082071 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.49D-03 DEPred=-1.62D-03 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 5.0454D-01 5.3639D-01 Trust test= 9.17D-01 RLast= 1.79D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00346 0.00355 0.00524 0.00813 Eigenvalues --- 0.00848 0.00942 0.00947 0.03860 0.03900 Eigenvalues --- 0.05446 0.05582 0.05625 0.05641 0.05692 Eigenvalues --- 0.05749 0.07114 0.07119 0.07211 0.09676 Eigenvalues --- 0.13078 0.15366 0.15492 0.15968 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16324 0.16890 0.22037 Eigenvalues --- 0.22179 0.23425 0.28243 0.29288 0.30219 Eigenvalues --- 0.32761 0.32945 0.33001 0.33342 0.33755 Eigenvalues --- 0.33853 0.34059 0.34139 0.34179 0.34203 Eigenvalues --- 0.34285 0.34355 0.34852 0.35220 0.36131 Eigenvalues --- 0.40159 0.52670 RFO step: Lambda=-4.55820758D-04 EMin= 2.29936178D-03 Quartic linear search produced a step of -0.06603. Iteration 1 RMS(Cart)= 0.01690990 RMS(Int)= 0.00015556 Iteration 2 RMS(Cart)= 0.00024515 RMS(Int)= 0.00000455 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06083 0.00015 0.00077 -0.00210 -0.00133 2.05950 R2 2.05893 -0.00043 0.00069 -0.00344 -0.00275 2.05618 R3 2.05733 0.00004 0.00071 -0.00222 -0.00151 2.05582 R4 2.87166 0.00199 0.00151 0.00139 0.00290 2.87456 R5 2.89641 0.00199 0.00191 0.00044 0.00234 2.89875 R6 2.87047 0.00155 0.00151 0.00000 0.00151 2.87198 R7 2.72574 0.00071 0.00174 -0.00391 -0.00217 2.72357 R8 2.07941 0.00010 0.00082 -0.00242 -0.00160 2.07781 R9 2.06662 0.00000 0.00070 -0.00227 -0.00157 2.06504 R10 2.80633 0.00108 0.00142 -0.00158 -0.00016 2.80617 R11 2.04563 -0.00017 0.00069 -0.00268 -0.00199 2.04364 R12 2.80288 0.00060 0.00132 -0.00262 -0.00130 2.80158 R13 2.07708 0.00004 0.00090 -0.00280 -0.00191 2.07517 R14 2.06586 0.00001 0.00078 -0.00255 -0.00176 2.06410 R15 2.05891 -0.00001 0.00082 -0.00270 -0.00188 2.05703 R16 2.05987 -0.00011 0.00067 -0.00249 -0.00182 2.05805 R17 2.05914 0.00002 0.00073 -0.00233 -0.00160 2.05754 R18 2.05641 -0.00012 0.00070 -0.00262 -0.00192 2.05450 R19 2.71187 -0.00316 0.00317 -0.01835 -0.01518 2.69669 R20 1.81742 -0.00023 0.00148 -0.00524 -0.00376 1.81366 A1 1.89439 -0.00030 -0.00029 -0.00063 -0.00092 1.89347 A2 1.90360 -0.00019 -0.00031 0.00112 0.00081 1.90441 A3 1.92842 0.00012 0.00027 0.00050 0.00077 1.92918 A4 1.88209 -0.00067 -0.00028 -0.00435 -0.00463 1.87746 A5 1.93108 0.00049 0.00033 0.00111 0.00144 1.93252 A6 1.92328 0.00052 0.00025 0.00211 0.00236 1.92564 A7 1.95565 0.00002 0.00024 -0.00160 -0.00138 1.95427 A8 1.95381 0.00005 0.00020 -0.00230 -0.00210 1.95170 A9 1.92082 -0.00011 -0.00009 0.00080 0.00071 1.92153 A10 1.94534 -0.00029 0.00037 -0.00396 -0.00359 1.94175 A11 1.75756 0.00031 -0.00045 0.00558 0.00513 1.76269 A12 1.92127 0.00005 -0.00036 0.00241 0.00205 1.92333 A13 1.87620 -0.00039 -0.00020 0.00105 0.00084 1.87704 A14 1.88663 -0.00053 -0.00012 -0.00190 -0.00201 1.88462 A15 2.00265 0.00195 0.00091 0.00636 0.00726 2.00991 A16 1.84802 0.00013 -0.00047 -0.00173 -0.00220 1.84582 A17 1.92698 -0.00060 -0.00006 -0.00107 -0.00114 1.92584 A18 1.91645 -0.00069 -0.00017 -0.00327 -0.00344 1.91301 A19 2.07847 -0.00005 -0.00007 0.00105 0.00096 2.07943 A20 2.10235 0.00031 0.00028 0.00090 0.00116 2.10351 A21 2.06868 -0.00023 -0.00038 0.00097 0.00058 2.06925 A22 1.95062 -0.00001 0.00041 -0.00161 -0.00120 1.94942 A23 1.94331 -0.00006 0.00030 -0.00153 -0.00123 1.94208 A24 1.94970 0.00043 0.00005 0.00267 0.00272 1.95242 A25 1.85563 -0.00008 -0.00024 -0.00034 -0.00058 1.85504 A26 1.86908 -0.00017 -0.00029 0.00028 -0.00001 1.86906 A27 1.89108 -0.00013 -0.00028 0.00051 0.00023 1.89130 A28 1.91906 0.00006 0.00042 -0.00127 -0.00085 1.91821 A29 1.92267 0.00016 0.00019 0.00023 0.00042 1.92309 A30 1.92909 0.00044 0.00017 0.00232 0.00249 1.93158 A31 1.89533 -0.00018 -0.00025 -0.00083 -0.00108 1.89425 A32 1.89867 -0.00024 -0.00020 -0.00063 -0.00083 1.89784 A33 1.89842 -0.00025 -0.00035 0.00014 -0.00021 1.89821 A34 1.89747 0.00759 0.00086 0.02547 0.02633 1.92380 A35 1.73880 0.00512 0.00031 0.02876 0.02907 1.76787 D1 0.93528 0.00019 -0.00046 0.00964 0.00918 0.94446 D2 3.13559 -0.00014 0.00039 0.00124 0.00164 3.13723 D3 -1.00500 -0.00013 0.00001 0.00331 0.00331 -1.00168 D4 -1.16319 0.00016 -0.00049 0.00938 0.00889 -1.15429 D5 1.03712 -0.00017 0.00037 0.00098 0.00135 1.03847 D6 -3.10347 -0.00015 -0.00002 0.00305 0.00303 -3.10044 D7 3.04018 0.00036 -0.00051 0.01274 0.01223 3.05241 D8 -1.04270 0.00003 0.00034 0.00434 0.00469 -1.03801 D9 1.09990 0.00005 -0.00004 0.00641 0.00637 1.10626 D10 -1.02608 -0.00022 -0.00012 0.00682 0.00669 -1.01939 D11 -3.01376 0.00009 0.00058 0.00923 0.00981 -3.00395 D12 1.12454 0.00004 0.00027 0.01055 0.01082 1.13535 D13 3.05219 -0.00007 -0.00088 0.01428 0.01339 3.06558 D14 1.06451 0.00024 -0.00018 0.01669 0.01651 1.08101 D15 -1.08038 0.00019 -0.00049 0.01801 0.01752 -1.06286 D16 1.01492 -0.00017 -0.00038 0.01015 0.00977 1.02469 D17 -0.97276 0.00014 0.00032 0.01256 0.01288 -0.95987 D18 -3.11765 0.00009 0.00001 0.01388 0.01389 -3.10375 D19 -1.08449 -0.00004 0.00004 -0.00703 -0.00699 -1.09148 D20 3.11044 0.00005 -0.00003 -0.00534 -0.00538 3.10507 D21 1.01197 -0.00002 0.00018 -0.00716 -0.00698 1.00498 D22 1.12144 -0.00020 0.00082 -0.01410 -0.01327 1.10816 D23 -0.96681 -0.00011 0.00074 -0.01241 -0.01167 -0.97848 D24 -3.06529 -0.00018 0.00095 -0.01423 -0.01327 -3.07857 D25 3.05636 0.00004 0.00028 -0.00818 -0.00790 3.04846 D26 0.96811 0.00013 0.00020 -0.00650 -0.00629 0.96181 D27 -1.13037 0.00006 0.00041 -0.00831 -0.00790 -1.13827 D28 -1.11507 0.00006 0.00007 0.00255 0.00263 -1.11244 D29 3.10154 -0.00007 0.00007 0.00116 0.00124 3.10278 D30 1.04655 0.00008 0.00002 0.00184 0.00186 1.04840 D31 -0.67801 -0.00002 -0.00052 0.00714 0.00662 -0.67139 D32 2.74350 -0.00011 0.00021 -0.00485 -0.00464 2.73886 D33 1.44516 0.00041 -0.00017 0.01228 0.01211 1.45727 D34 -1.41651 0.00033 0.00056 0.00029 0.00085 -1.41567 D35 -2.80678 -0.00020 -0.00088 0.00762 0.00674 -2.80004 D36 0.61473 -0.00028 -0.00015 -0.00438 -0.00452 0.61021 D37 1.24928 -0.00005 -0.00017 0.00043 0.00026 1.24954 D38 -0.82312 0.00010 -0.00034 0.00296 0.00262 -0.82050 D39 -2.94006 0.00001 -0.00023 0.00152 0.00129 -2.93877 D40 -1.61394 -0.00017 0.00051 -0.01151 -0.01099 -1.62493 D41 2.59685 -0.00002 0.00034 -0.00898 -0.00864 2.58821 D42 0.47991 -0.00010 0.00045 -0.01042 -0.00996 0.46995 D43 1.93726 0.00030 0.00967 0.00734 0.01701 1.95427 Item Value Threshold Converged? Maximum Force 0.007588 0.000450 NO RMS Force 0.001082 0.000300 NO Maximum Displacement 0.085117 0.001800 NO RMS Displacement 0.016881 0.001200 NO Predicted change in Energy=-2.368055D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.758694 1.461356 -1.624611 2 6 0 -0.804690 1.487118 -0.536049 3 1 0 -0.086715 2.221962 -0.177664 4 1 0 -1.794471 1.818173 -0.229052 5 6 0 -0.503593 0.113253 0.043377 6 6 0 0.830744 -0.445131 -0.467277 7 1 0 0.771571 -0.494071 -1.564122 8 1 0 0.915050 -1.480521 -0.128138 9 6 0 2.035180 0.315961 -0.048735 10 1 0 1.989194 1.395788 -0.011484 11 6 0 3.365038 -0.338406 -0.014369 12 1 0 3.749354 -0.530086 -1.025038 13 1 0 3.316290 -1.309127 0.484015 14 1 0 4.104873 0.273613 0.498449 15 6 0 -0.553953 0.117259 1.562321 16 1 0 0.211286 0.784172 1.956932 17 1 0 -0.371424 -0.884869 1.946915 18 1 0 -1.526056 0.454735 1.913200 19 8 0 -1.427935 -0.859444 -0.482605 20 8 0 -2.758427 -0.548887 -0.070592 21 1 0 -3.160730 -0.300756 -0.905877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089838 0.000000 3 H 1.767409 1.088083 0.000000 4 H 1.774187 1.087893 1.755596 0.000000 5 C 2.159778 1.521150 2.160856 2.155768 0.000000 6 C 2.738692 2.532383 2.835312 3.474342 1.533954 7 H 2.483761 2.732516 3.167927 3.703169 2.139845 8 H 3.700743 3.454096 3.835931 4.270020 2.140580 9 C 3.406031 3.110297 2.855153 4.117691 2.548517 10 H 3.187062 2.844169 2.240441 3.813379 2.803906 11 C 4.778828 4.581629 4.300785 5.596200 3.895335 12 H 4.964658 5.004752 4.796586 6.073048 4.432037 13 H 5.359793 5.083502 4.948419 6.033933 4.099857 14 H 5.438051 5.162033 4.671466 6.141431 4.633655 15 C 3.464831 2.518440 2.770493 2.764238 1.519784 16 H 3.771855 2.782318 2.590858 3.141774 2.150087 17 H 4.290752 3.461092 3.774559 3.750511 2.153410 18 H 3.757424 2.754089 3.092977 2.553478 2.158305 19 O 2.671736 2.428507 3.374452 2.714456 1.441251 20 O 3.233417 2.859905 3.850599 2.560721 2.352806 21 H 3.064538 2.980636 4.042768 2.610482 2.851818 6 7 8 9 10 6 C 0.000000 7 H 1.099530 0.000000 8 H 1.092774 1.748062 0.000000 9 C 1.484959 2.132899 2.118571 0.000000 10 H 2.222327 2.732190 3.072548 1.081448 0.000000 11 C 2.576657 3.025234 2.705515 1.482532 2.213682 12 H 2.972641 3.026401 3.121063 2.146475 2.799008 13 H 2.798103 3.366716 2.483960 2.136815 3.053403 14 H 3.488429 3.994301 3.693856 2.141222 2.448552 15 C 2.520504 3.450419 2.751095 3.055911 3.252552 16 H 2.787777 3.787565 3.157790 2.751093 2.722075 17 H 2.732563 3.713024 2.513098 3.349083 3.822204 18 H 3.468564 4.274470 3.724416 4.068274 4.116670 19 O 2.296415 2.478105 2.449686 3.682796 4.121261 20 O 3.612516 3.833343 3.790210 4.871048 5.130805 21 H 4.018094 3.991697 4.313781 5.302123 5.495445 11 12 13 14 15 11 C 0.000000 12 H 1.098131 0.000000 13 H 1.092274 1.752624 0.000000 14 H 1.088534 1.758789 1.768372 0.000000 15 C 4.248773 5.062799 4.263344 4.781310 0.000000 16 H 3.884889 4.810129 4.023982 4.189017 1.089073 17 H 4.255162 5.093053 3.989900 4.845345 1.088803 18 H 5.316709 6.118257 5.348092 5.808760 1.087194 19 O 4.843894 5.216036 4.862534 5.732211 2.428893 20 O 6.127339 6.577426 6.147173 6.935791 2.823095 21 H 6.586490 6.914915 6.700776 7.422332 3.614143 16 17 18 19 20 16 H 0.000000 17 H 1.767865 0.000000 18 H 1.768841 1.768856 0.000000 19 O 3.367471 2.649421 2.734332 0.000000 20 O 3.834983 3.143406 2.541933 1.427028 0.000000 21 H 4.554474 4.032349 3.345163 1.869190 0.959749 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.760657 1.501200 -1.591681 2 6 0 -0.801935 1.506004 -0.502635 3 1 0 -0.079376 2.230794 -0.133160 4 1 0 -1.789012 1.835095 -0.185004 5 6 0 -0.504145 0.119920 0.048718 6 6 0 0.825667 -0.433916 -0.478427 7 1 0 0.761645 -0.461301 -1.575749 8 1 0 0.907070 -1.476035 -0.159809 9 6 0 2.035042 0.313951 -0.050396 10 1 0 1.993738 1.393031 0.007999 11 6 0 3.362280 -0.346415 -0.034471 12 1 0 3.741507 -0.520006 -1.050318 13 1 0 3.311576 -1.326424 0.445189 14 1 0 4.106837 0.252486 0.486929 15 6 0 -0.548056 0.094631 1.567658 16 1 0 0.221634 0.750606 1.971830 17 1 0 -0.368100 -0.915519 1.931943 18 1 0 -1.517243 0.429217 1.929209 19 8 0 -1.434773 -0.838575 -0.492046 20 8 0 -2.762196 -0.530617 -0.068347 21 1 0 -3.166989 -0.264661 -0.896917 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0466152 1.0427685 1.0242060 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 408.6729238897 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 408.6599608336 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.87D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p16-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999800 0.019992 -0.001103 0.000272 Ang= 2.29 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) = -386.794525158 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0060 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000031936 0.000049653 -0.000552199 2 6 -0.000076414 -0.000004327 -0.000081315 3 1 0.000410200 0.000550198 0.000172402 4 1 -0.000703958 0.000241059 0.000129857 5 6 -0.000742981 -0.000241917 -0.000411641 6 6 -0.000285540 -0.000013148 -0.000026233 7 1 -0.000004271 -0.000211365 -0.000626591 8 1 -0.000016848 -0.000686565 0.000083533 9 6 -0.000099580 0.000265360 -0.000078872 10 1 -0.000066393 0.000629142 0.000200213 11 6 -0.000035388 0.000065077 0.000039022 12 1 0.000344019 -0.000237998 -0.000584719 13 1 0.000094953 -0.000600684 0.000305765 14 1 0.000437361 0.000310920 0.000225827 15 6 -0.000190434 0.000104168 0.000235649 16 1 0.000291440 0.000305617 0.000339881 17 1 0.000057887 -0.000529749 0.000294267 18 1 -0.000637997 0.000146727 0.000339352 19 8 -0.000809018 -0.000521621 -0.000248433 20 8 0.002295209 -0.000351304 0.001964770 21 1 -0.000230309 0.000730755 -0.001720535 ------------------------------------------------------------------- Cartesian Forces: Max 0.002295209 RMS 0.000565147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002830588 RMS 0.000518288 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 Update second derivatives using D2CorX and points 1 2 3 DE= -1.80D-04 DEPred=-2.37D-04 R= 7.62D-01 TightC=F SS= 1.41D+00 RLast= 7.46D-02 DXNew= 8.4853D-01 2.2368D-01 Trust test= 7.62D-01 RLast= 7.46D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00346 0.00355 0.00516 0.00811 Eigenvalues --- 0.00845 0.00928 0.00947 0.03821 0.04065 Eigenvalues --- 0.05416 0.05566 0.05612 0.05627 0.05695 Eigenvalues --- 0.05714 0.07076 0.07098 0.07223 0.09742 Eigenvalues --- 0.13112 0.15452 0.15625 0.15960 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16040 0.16107 0.16918 0.21853 Eigenvalues --- 0.22111 0.25403 0.28081 0.29274 0.30024 Eigenvalues --- 0.32726 0.32944 0.33001 0.33315 0.33754 Eigenvalues --- 0.33870 0.34060 0.34137 0.34180 0.34202 Eigenvalues --- 0.34283 0.34355 0.34957 0.36064 0.37738 Eigenvalues --- 0.41800 0.54430 RFO step: Lambda=-1.01305104D-04 EMin= 2.31986140D-03 Quartic linear search produced a step of -0.18779. Iteration 1 RMS(Cart)= 0.01834903 RMS(Int)= 0.00082554 Iteration 2 RMS(Cart)= 0.00078144 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05950 0.00055 0.00025 0.00079 0.00104 2.06053 R2 2.05618 0.00070 0.00052 0.00052 0.00104 2.05722 R3 2.05582 0.00075 0.00028 0.00117 0.00145 2.05727 R4 2.87456 0.00096 -0.00054 0.00398 0.00343 2.87799 R5 2.89875 0.00065 -0.00044 0.00302 0.00258 2.90133 R6 2.87198 0.00122 -0.00028 0.00410 0.00381 2.87579 R7 2.72357 -0.00071 0.00041 -0.00226 -0.00185 2.72172 R8 2.07781 0.00063 0.00030 0.00093 0.00123 2.07904 R9 2.06504 0.00068 0.00030 0.00099 0.00128 2.06633 R10 2.80617 0.00080 0.00003 0.00201 0.00204 2.80820 R11 2.04364 0.00064 0.00037 0.00067 0.00104 2.04468 R12 2.80158 0.00096 0.00025 0.00187 0.00212 2.80370 R13 2.07517 0.00070 0.00036 0.00096 0.00132 2.07649 R14 2.06410 0.00067 0.00033 0.00090 0.00123 2.06533 R15 2.05703 0.00058 0.00035 0.00063 0.00098 2.05801 R16 2.05805 0.00052 0.00034 0.00049 0.00083 2.05888 R17 2.05754 0.00060 0.00030 0.00079 0.00109 2.05863 R18 2.05450 0.00073 0.00036 0.00093 0.00129 2.05579 R19 2.69669 -0.00177 0.00285 -0.00994 -0.00709 2.68961 R20 1.81366 0.00178 0.00071 0.00124 0.00195 1.81561 A1 1.89347 -0.00008 0.00017 -0.00066 -0.00049 1.89298 A2 1.90441 -0.00009 -0.00015 -0.00050 -0.00065 1.90375 A3 1.92918 0.00006 -0.00014 0.00055 0.00041 1.92959 A4 1.87746 -0.00006 0.00087 -0.00211 -0.00124 1.87622 A5 1.93252 0.00015 -0.00027 0.00157 0.00130 1.93382 A6 1.92564 0.00002 -0.00044 0.00103 0.00059 1.92623 A7 1.95427 0.00006 0.00026 0.00100 0.00126 1.95553 A8 1.95170 -0.00017 0.00040 -0.00088 -0.00049 1.95121 A9 1.92153 0.00003 -0.00013 -0.00127 -0.00141 1.92013 A10 1.94175 0.00034 0.00067 0.00167 0.00234 1.94409 A11 1.76269 -0.00018 -0.00096 0.00046 -0.00051 1.76219 A12 1.92333 -0.00007 -0.00039 -0.00090 -0.00129 1.92204 A13 1.87704 0.00000 -0.00016 0.00019 0.00004 1.87707 A14 1.88462 -0.00004 0.00038 -0.00073 -0.00035 1.88426 A15 2.00991 0.00009 -0.00136 0.00379 0.00243 2.01234 A16 1.84582 -0.00008 0.00041 -0.00239 -0.00198 1.84384 A17 1.92584 -0.00005 0.00021 -0.00086 -0.00064 1.92520 A18 1.91301 0.00006 0.00065 -0.00052 0.00013 1.91314 A19 2.07943 0.00000 -0.00018 0.00061 0.00043 2.07986 A20 2.10351 0.00000 -0.00022 0.00066 0.00044 2.10395 A21 2.06925 0.00002 -0.00011 0.00053 0.00042 2.06967 A22 1.94942 0.00018 0.00023 0.00046 0.00069 1.95011 A23 1.94208 0.00013 0.00023 0.00015 0.00038 1.94246 A24 1.95242 0.00000 -0.00051 0.00113 0.00062 1.95303 A25 1.85504 -0.00015 0.00011 -0.00097 -0.00086 1.85418 A26 1.86906 -0.00010 0.00000 -0.00053 -0.00053 1.86854 A27 1.89130 -0.00008 -0.00004 -0.00039 -0.00043 1.89087 A28 1.91821 0.00021 0.00016 0.00093 0.00109 1.91930 A29 1.92309 0.00006 -0.00008 0.00039 0.00031 1.92340 A30 1.93158 0.00009 -0.00047 0.00143 0.00096 1.93254 A31 1.89425 -0.00011 0.00020 -0.00083 -0.00063 1.89362 A32 1.89784 -0.00013 0.00016 -0.00086 -0.00071 1.89713 A33 1.89821 -0.00013 0.00004 -0.00114 -0.00110 1.89711 A34 1.92380 -0.00283 -0.00495 0.00221 -0.00274 1.92106 A35 1.76787 -0.00087 -0.00546 0.00797 0.00251 1.77038 D1 0.94446 -0.00016 -0.00172 0.00008 -0.00164 0.94283 D2 3.13723 0.00021 -0.00031 0.00239 0.00208 3.13931 D3 -1.00168 0.00002 -0.00062 -0.00028 -0.00091 -1.00259 D4 -1.15429 -0.00019 -0.00167 -0.00047 -0.00214 -1.15643 D5 1.03847 0.00018 -0.00025 0.00184 0.00158 1.04006 D6 -3.10044 -0.00001 -0.00057 -0.00084 -0.00141 -3.10185 D7 3.05241 -0.00022 -0.00230 0.00050 -0.00180 3.05061 D8 -1.03801 0.00015 -0.00088 0.00280 0.00192 -1.03609 D9 1.10626 -0.00004 -0.00120 0.00013 -0.00107 1.10519 D10 -1.01939 -0.00002 -0.00126 -0.00551 -0.00677 -1.02616 D11 -3.00395 0.00009 -0.00184 -0.00248 -0.00432 -3.00828 D12 1.13535 -0.00002 -0.00203 -0.00386 -0.00590 1.12946 D13 3.06558 -0.00011 -0.00251 -0.00641 -0.00893 3.05665 D14 1.08101 0.00001 -0.00310 -0.00338 -0.00648 1.07453 D15 -1.06286 -0.00011 -0.00329 -0.00476 -0.00805 -1.07092 D16 1.02469 -0.00006 -0.00183 -0.00631 -0.00814 1.01655 D17 -0.95987 0.00005 -0.00242 -0.00328 -0.00570 -0.96557 D18 -3.10375 -0.00007 -0.00261 -0.00466 -0.00727 -3.11102 D19 -1.09148 -0.00010 0.00131 -0.00184 -0.00053 -1.09201 D20 3.10507 -0.00013 0.00101 -0.00165 -0.00064 3.10443 D21 1.00498 -0.00007 0.00131 -0.00140 -0.00009 1.00489 D22 1.10816 0.00011 0.00249 0.00009 0.00258 1.11075 D23 -0.97848 0.00008 0.00219 0.00029 0.00248 -0.97600 D24 -3.07857 0.00014 0.00249 0.00053 0.00302 -3.07554 D25 3.04846 0.00003 0.00148 0.00104 0.00253 3.05098 D26 0.96181 0.00000 0.00118 0.00124 0.00242 0.96424 D27 -1.13827 0.00006 0.00148 0.00148 0.00297 -1.13530 D28 -1.11244 0.00007 -0.00049 0.00095 0.00045 -1.11199 D29 3.10278 0.00008 -0.00023 0.00010 -0.00013 3.10265 D30 1.04840 -0.00018 -0.00035 -0.00167 -0.00202 1.04639 D31 -0.67139 0.00006 -0.00124 0.00759 0.00635 -0.66504 D32 2.73886 0.00002 0.00087 -0.00016 0.00072 2.73958 D33 1.45727 0.00009 -0.00227 0.00995 0.00767 1.46494 D34 -1.41567 0.00005 -0.00016 0.00220 0.00204 -1.41363 D35 -2.80004 0.00000 -0.00127 0.00625 0.00498 -2.79506 D36 0.61021 -0.00004 0.00085 -0.00150 -0.00065 0.60956 D37 1.24954 -0.00002 -0.00005 -0.00203 -0.00208 1.24746 D38 -0.82050 -0.00003 -0.00049 -0.00121 -0.00170 -0.82220 D39 -2.93877 -0.00002 -0.00024 -0.00161 -0.00185 -2.94062 D40 -1.62493 -0.00005 0.00206 -0.00975 -0.00769 -1.63262 D41 2.58821 -0.00007 0.00162 -0.00893 -0.00731 2.58091 D42 0.46995 -0.00005 0.00187 -0.00933 -0.00746 0.46249 D43 1.95427 -0.00066 -0.00319 -0.09436 -0.09756 1.85671 Item Value Threshold Converged? Maximum Force 0.002831 0.000450 NO RMS Force 0.000518 0.000300 NO Maximum Displacement 0.145825 0.001800 NO RMS Displacement 0.018436 0.001200 NO Predicted change in Energy=-6.094936D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.761757 1.454094 -1.627341 2 6 0 -0.810406 1.480150 -0.538351 3 1 0 -0.096717 2.219506 -0.179012 4 1 0 -1.802871 1.808366 -0.234266 5 6 0 -0.505086 0.106284 0.043626 6 6 0 0.832441 -0.450490 -0.464538 7 1 0 0.772430 -0.508114 -1.561571 8 1 0 0.920292 -1.484295 -0.119327 9 6 0 2.036914 0.316737 -0.053548 10 1 0 1.987249 1.397009 -0.017943 11 6 0 3.369704 -0.334133 -0.017933 12 1 0 3.752191 -0.533680 -1.028533 13 1 0 3.325565 -1.301559 0.488653 14 1 0 4.110227 0.283949 0.487672 15 6 0 -0.562241 0.111387 1.564346 16 1 0 0.198481 0.781762 1.963016 17 1 0 -0.377370 -0.890095 1.951135 18 1 0 -1.537699 0.444861 1.911845 19 8 0 -1.425469 -0.868047 -0.483592 20 8 0 -2.752726 -0.558013 -0.073726 21 1 0 -3.131260 -0.223589 -0.891018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090388 0.000000 3 H 1.767991 1.088634 0.000000 4 H 1.774848 1.088660 1.755861 0.000000 5 C 2.162084 1.522966 2.163802 2.158368 0.000000 6 C 2.742448 2.536093 2.841433 3.478552 1.535320 7 H 2.491650 2.739625 3.179119 3.709447 2.141539 8 H 3.706417 3.458154 3.841356 4.274394 2.142008 9 C 3.406313 3.113807 2.861583 4.123296 2.552547 10 H 3.185979 2.846860 2.246188 3.818511 2.807400 11 C 4.780891 4.586477 4.308491 5.602913 3.900224 12 H 4.968455 5.011295 4.807891 6.080687 4.436607 13 H 5.364444 5.089095 4.955370 6.041117 4.105357 14 H 5.438635 5.166841 4.678593 6.148965 4.640027 15 C 3.468363 2.521196 2.774919 2.766569 1.521803 16 H 3.776871 2.786114 2.596639 3.144419 2.152983 17 H 4.295168 3.464552 3.779671 3.753628 2.155846 18 H 3.761180 2.757578 3.097979 2.556414 2.161288 19 O 2.672268 2.428030 3.375105 2.714365 1.440272 20 O 3.228971 2.853523 3.844487 2.554946 2.346689 21 H 2.995219 2.900598 3.960318 2.514912 2.806986 6 7 8 9 10 6 C 0.000000 7 H 1.100183 0.000000 8 H 1.093454 1.747816 0.000000 9 C 1.486037 2.133877 2.120115 0.000000 10 H 2.224024 2.736434 3.074182 1.082000 0.000000 11 C 2.578894 3.026370 2.707909 1.483653 2.215408 12 H 2.974886 3.027170 3.122495 2.148483 2.804260 13 H 2.801528 3.369194 2.487644 2.138570 3.054504 14 H 3.491416 3.995954 3.697408 2.143040 2.449813 15 C 2.525316 3.454923 2.752974 3.068446 3.264409 16 H 2.795241 3.796829 3.161041 2.768143 2.739054 17 H 2.737220 3.715785 2.514720 3.362137 3.833998 18 H 3.473675 4.278958 3.726798 4.081304 4.129882 19 O 2.296274 2.474339 2.452559 3.684664 4.122373 20 O 3.608008 3.826605 3.788290 4.868906 5.127630 21 H 3.993031 3.971070 4.312767 5.263396 5.439461 11 12 13 14 15 11 C 0.000000 12 H 1.098831 0.000000 13 H 1.092927 1.753140 0.000000 14 H 1.089054 1.759428 1.769048 0.000000 15 C 4.261723 5.074787 4.274175 4.798017 0.000000 16 H 3.902055 4.827899 4.036413 4.210251 1.089513 17 H 4.269296 5.104775 4.002485 4.864014 1.089380 18 H 5.330429 6.130767 5.359738 5.826940 1.087878 19 O 4.847224 5.216984 4.868831 5.737106 2.428684 20 O 6.126776 6.574663 6.149370 6.937161 2.815955 21 H 6.560261 6.891804 6.690000 7.389014 3.569437 16 17 18 19 20 16 H 0.000000 17 H 1.768290 0.000000 18 H 1.769306 1.769185 0.000000 19 O 3.368230 2.650829 2.733942 0.000000 20 O 3.827915 3.138894 2.534667 1.423279 0.000000 21 H 4.499269 4.013225 3.292766 1.868434 0.960778 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.761330 1.533086 -1.560665 2 6 0 -0.806641 1.513842 -0.471389 3 1 0 -0.088479 2.234319 -0.083731 4 1 0 -1.796673 1.833532 -0.150742 5 6 0 -0.505967 0.115501 0.051739 6 6 0 0.827461 -0.425574 -0.483438 7 1 0 0.763944 -0.437045 -1.581726 8 1 0 0.911544 -1.473283 -0.181982 9 6 0 2.036682 0.318383 -0.044553 10 1 0 1.992125 1.396437 0.036293 11 6 0 3.366543 -0.339401 -0.040343 12 1 0 3.745116 -0.498273 -1.059594 13 1 0 3.319423 -1.326937 0.425533 14 1 0 4.111410 0.253679 0.488303 15 6 0 -0.558606 0.057324 1.571518 16 1 0 0.206386 0.707027 1.995443 17 1 0 -0.377232 -0.960264 1.915561 18 1 0 -1.531479 0.380378 1.935706 19 8 0 -1.432404 -0.831799 -0.512814 20 8 0 -2.756996 -0.533187 -0.086185 21 1 0 -3.136390 -0.163210 -0.887604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0429699 1.0421386 1.0239210 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 408.6313910504 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 408.6184008582 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.90D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p16-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.011052 0.000732 -0.000585 Ang= -1.27 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) = -386.794572802 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0060 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000041235 -0.000020584 -0.000250662 2 6 0.000234931 -0.000267518 0.000006749 3 1 0.000177926 0.000205351 0.000094244 4 1 -0.000232324 0.000198879 0.000187034 5 6 0.000355008 0.000061357 0.000280548 6 6 -0.000079832 0.000224489 0.000154351 7 1 -0.000095296 -0.000043539 -0.000230993 8 1 -0.000078286 -0.000241456 0.000077438 9 6 -0.000221895 0.000108251 0.000049048 10 1 -0.000046504 0.000231055 0.000141913 11 6 -0.000154016 0.000008263 -0.000112764 12 1 0.000096181 -0.000111702 -0.000205579 13 1 0.000030254 -0.000223715 0.000153417 14 1 0.000109959 0.000172094 0.000086312 15 6 0.000175827 0.000206720 -0.000140039 16 1 0.000203927 0.000153302 0.000108174 17 1 0.000026536 -0.000225333 0.000022538 18 1 -0.000200733 0.000020219 -0.000022355 19 8 -0.000114976 -0.000425467 -0.000396242 20 8 0.000265170 -0.000249982 0.000898743 21 1 -0.000493091 0.000219315 -0.000901875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901875 RMS 0.000247197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001037130 RMS 0.000182307 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= -4.76D-05 DEPred=-6.09D-05 R= 7.82D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 8.4853D-01 3.0737D-01 Trust test= 7.82D-01 RLast= 1.02D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00231 0.00342 0.00356 0.00682 0.00818 Eigenvalues --- 0.00850 0.00921 0.00949 0.03806 0.04166 Eigenvalues --- 0.05415 0.05564 0.05599 0.05615 0.05688 Eigenvalues --- 0.05837 0.07064 0.07092 0.07221 0.09810 Eigenvalues --- 0.13127 0.15117 0.15542 0.15975 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16082 0.16129 0.16954 0.22005 Eigenvalues --- 0.22530 0.24549 0.28806 0.29271 0.30580 Eigenvalues --- 0.32922 0.32938 0.33009 0.33644 0.33754 Eigenvalues --- 0.33855 0.34051 0.34147 0.34187 0.34207 Eigenvalues --- 0.34275 0.34364 0.34683 0.35126 0.36166 Eigenvalues --- 0.42658 0.52959 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.33229342D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81144 0.18856 Iteration 1 RMS(Cart)= 0.00604327 RMS(Int)= 0.00006802 Iteration 2 RMS(Cart)= 0.00006338 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06053 0.00025 -0.00020 0.00088 0.00069 2.06122 R2 2.05722 0.00029 -0.00020 0.00102 0.00083 2.05805 R3 2.05727 0.00032 -0.00027 0.00117 0.00089 2.05816 R4 2.87799 0.00005 -0.00065 0.00092 0.00027 2.87826 R5 2.90133 -0.00047 -0.00049 -0.00069 -0.00118 2.90016 R6 2.87579 -0.00004 -0.00072 0.00088 0.00016 2.87595 R7 2.72172 0.00067 0.00035 0.00081 0.00116 2.72288 R8 2.07904 0.00024 -0.00023 0.00093 0.00070 2.07975 R9 2.06633 0.00025 -0.00024 0.00096 0.00072 2.06705 R10 2.80820 -0.00002 -0.00038 0.00048 0.00010 2.80830 R11 2.04468 0.00024 -0.00020 0.00087 0.00067 2.04536 R12 2.80370 0.00014 -0.00040 0.00093 0.00053 2.80423 R13 2.07649 0.00024 -0.00025 0.00098 0.00073 2.07722 R14 2.06533 0.00027 -0.00023 0.00100 0.00076 2.06610 R15 2.05801 0.00021 -0.00019 0.00080 0.00061 2.05863 R16 2.05888 0.00028 -0.00016 0.00090 0.00074 2.05962 R17 2.05863 0.00022 -0.00021 0.00084 0.00063 2.05926 R18 2.05579 0.00018 -0.00024 0.00082 0.00058 2.05637 R19 2.68961 0.00020 0.00134 -0.00114 0.00019 2.68980 R20 1.81561 0.00104 -0.00037 0.00214 0.00178 1.81738 A1 1.89298 0.00000 0.00009 -0.00020 -0.00011 1.89287 A2 1.90375 0.00003 0.00012 0.00035 0.00047 1.90422 A3 1.92959 -0.00003 -0.00008 0.00009 0.00002 1.92961 A4 1.87622 -0.00007 0.00023 -0.00076 -0.00052 1.87570 A5 1.93382 -0.00001 -0.00024 0.00004 -0.00020 1.93362 A6 1.92623 0.00007 -0.00011 0.00045 0.00034 1.92657 A7 1.95553 -0.00010 -0.00024 -0.00091 -0.00115 1.95438 A8 1.95121 -0.00006 0.00009 -0.00040 -0.00031 1.95090 A9 1.92013 0.00013 0.00027 0.00097 0.00124 1.92137 A10 1.94409 0.00005 -0.00044 0.00028 -0.00016 1.94393 A11 1.76219 -0.00008 0.00010 -0.00080 -0.00070 1.76148 A12 1.92204 0.00008 0.00024 0.00090 0.00114 1.92318 A13 1.87707 0.00003 -0.00001 -0.00044 -0.00045 1.87662 A14 1.88426 0.00006 0.00007 0.00010 0.00017 1.88444 A15 2.01234 -0.00037 -0.00046 -0.00099 -0.00145 2.01089 A16 1.84384 -0.00005 0.00037 -0.00033 0.00004 1.84388 A17 1.92520 0.00016 0.00012 0.00044 0.00056 1.92576 A18 1.91314 0.00018 -0.00002 0.00124 0.00122 1.91435 A19 2.07986 0.00004 -0.00008 0.00029 0.00021 2.08008 A20 2.10395 -0.00011 -0.00008 -0.00026 -0.00034 2.10362 A21 2.06967 0.00007 -0.00008 0.00046 0.00038 2.07005 A22 1.95011 0.00008 -0.00013 0.00065 0.00052 1.95062 A23 1.94246 0.00005 -0.00007 0.00039 0.00032 1.94278 A24 1.95303 -0.00011 -0.00012 -0.00050 -0.00062 1.95242 A25 1.85418 -0.00004 0.00016 -0.00032 -0.00016 1.85402 A26 1.86854 0.00002 0.00010 -0.00005 0.00005 1.86858 A27 1.89087 0.00001 0.00008 -0.00019 -0.00011 1.89076 A28 1.91930 0.00006 -0.00021 0.00074 0.00053 1.91984 A29 1.92340 -0.00008 -0.00006 -0.00040 -0.00046 1.92295 A30 1.93254 -0.00011 -0.00018 -0.00040 -0.00059 1.93195 A31 1.89362 0.00002 0.00012 0.00007 0.00019 1.89381 A32 1.89713 0.00006 0.00013 0.00029 0.00042 1.89756 A33 1.89711 0.00006 0.00021 -0.00029 -0.00009 1.89702 A34 1.92106 0.00031 0.00052 -0.00112 -0.00060 1.92046 A35 1.77038 0.00008 -0.00047 -0.00024 -0.00071 1.76967 D1 0.94283 -0.00001 0.00031 0.00455 0.00485 0.94768 D2 3.13931 -0.00008 -0.00039 0.00389 0.00350 -3.14037 D3 -1.00259 0.00007 0.00017 0.00545 0.00562 -0.99697 D4 -1.15643 0.00001 0.00040 0.00471 0.00511 -1.15132 D5 1.04006 -0.00006 -0.00030 0.00406 0.00376 1.04382 D6 -3.10185 0.00009 0.00027 0.00562 0.00588 -3.09596 D7 3.05061 0.00006 0.00034 0.00534 0.00568 3.05629 D8 -1.03609 -0.00001 -0.00036 0.00469 0.00432 -1.03176 D9 1.10519 0.00014 0.00020 0.00624 0.00645 1.11164 D10 -1.02616 -0.00006 0.00128 -0.00476 -0.00349 -1.02965 D11 -3.00828 -0.00005 0.00082 -0.00421 -0.00339 -3.01167 D12 1.12946 -0.00008 0.00111 -0.00522 -0.00411 1.12535 D13 3.05665 0.00006 0.00168 -0.00374 -0.00206 3.05459 D14 1.07453 0.00007 0.00122 -0.00319 -0.00197 1.07257 D15 -1.07092 0.00004 0.00152 -0.00420 -0.00268 -1.07360 D16 1.01655 0.00000 0.00154 -0.00446 -0.00293 1.01362 D17 -0.96557 0.00001 0.00107 -0.00391 -0.00283 -0.96841 D18 -3.11102 -0.00002 0.00137 -0.00492 -0.00355 -3.11457 D19 -1.09201 0.00010 0.00010 0.00195 0.00205 -1.08996 D20 3.10443 0.00009 0.00012 0.00164 0.00177 3.10619 D21 1.00489 0.00014 0.00002 0.00253 0.00255 1.00744 D22 1.11075 -0.00004 -0.00049 0.00065 0.00016 1.11091 D23 -0.97600 -0.00006 -0.00047 0.00034 -0.00012 -0.97612 D24 -3.07554 -0.00001 -0.00057 0.00123 0.00066 -3.07488 D25 3.05098 -0.00007 -0.00048 0.00035 -0.00013 3.05085 D26 0.96424 -0.00009 -0.00046 0.00004 -0.00042 0.96382 D27 -1.13530 -0.00004 -0.00056 0.00093 0.00037 -1.13493 D28 -1.11199 -0.00004 -0.00009 0.00025 0.00016 -1.11183 D29 3.10265 0.00006 0.00003 0.00129 0.00132 3.10397 D30 1.04639 0.00002 0.00038 0.00101 0.00139 1.04778 D31 -0.66504 0.00006 -0.00120 0.00534 0.00414 -0.66090 D32 2.73958 0.00005 -0.00014 0.00312 0.00299 2.74256 D33 1.46494 -0.00004 -0.00145 0.00437 0.00293 1.46787 D34 -1.41363 -0.00006 -0.00038 0.00215 0.00177 -1.41186 D35 -2.79506 0.00010 -0.00094 0.00495 0.00401 -2.79105 D36 0.60956 0.00009 0.00012 0.00273 0.00285 0.61241 D37 1.24746 -0.00003 0.00039 -0.00347 -0.00307 1.24438 D38 -0.82220 -0.00005 0.00032 -0.00375 -0.00343 -0.82563 D39 -2.94062 -0.00002 0.00035 -0.00343 -0.00308 -2.94370 D40 -1.63262 -0.00003 0.00145 -0.00565 -0.00420 -1.63682 D41 2.58091 -0.00006 0.00138 -0.00593 -0.00456 2.57635 D42 0.46249 -0.00003 0.00141 -0.00561 -0.00421 0.45828 D43 1.85671 0.00029 0.01840 0.01041 0.02880 1.88552 Item Value Threshold Converged? Maximum Force 0.001037 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.036357 0.001800 NO RMS Displacement 0.006037 0.001200 NO Predicted change in Energy=-9.906510D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.760463 1.455934 -1.625815 2 6 0 -0.805661 1.482231 -0.536318 3 1 0 -0.086796 2.218255 -0.179138 4 1 0 -1.795656 1.816021 -0.228578 5 6 0 -0.505113 0.106800 0.044820 6 6 0 0.831146 -0.451739 -0.462862 7 1 0 0.770117 -0.510856 -1.560131 8 1 0 0.918375 -1.485488 -0.116125 9 6 0 2.035215 0.316935 -0.053202 10 1 0 1.984046 1.397439 -0.015935 11 6 0 3.368963 -0.332734 -0.019879 12 1 0 3.749379 -0.534522 -1.031237 13 1 0 3.327563 -1.299281 0.489478 14 1 0 4.110093 0.287845 0.482470 15 6 0 -0.562507 0.111542 1.565619 16 1 0 0.199201 0.780838 1.965289 17 1 0 -0.379293 -0.890847 1.951788 18 1 0 -1.538179 0.445978 1.912548 19 8 0 -1.426603 -0.866211 -0.484574 20 8 0 -2.753892 -0.553222 -0.076703 21 1 0 -3.138044 -0.242828 -0.901920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090751 0.000000 3 H 1.768569 1.089071 0.000000 4 H 1.775825 1.089132 1.756257 0.000000 5 C 2.162496 1.523109 2.164114 2.159093 0.000000 6 C 2.743154 2.534714 2.837602 3.478176 1.534697 7 H 2.493041 2.739282 3.176396 3.710873 2.140929 8 H 3.708049 3.457776 3.838235 4.275344 2.141869 9 C 3.403857 3.108358 2.851983 4.117473 2.550888 10 H 3.182368 2.839093 2.233553 3.808749 2.804523 11 C 4.778130 4.581298 4.298276 5.597677 3.899466 12 H 4.965292 5.006059 4.797926 6.075914 4.435075 13 H 5.364479 5.086512 4.947520 6.038881 4.106603 14 H 5.434300 5.160341 4.666699 6.141561 4.639444 15 C 3.468692 2.521121 2.776457 2.764967 1.521889 16 H 3.777928 2.785630 2.597408 3.140718 2.153738 17 H 4.295569 3.464673 3.780597 3.753293 2.155842 18 H 3.760966 2.758142 3.102036 2.554943 2.161175 19 O 2.671802 2.429697 3.376730 2.719577 1.440886 20 O 3.226486 2.854807 3.847724 2.560195 2.346786 21 H 3.010433 2.923954 3.986159 2.548383 2.819731 6 7 8 9 10 6 C 0.000000 7 H 1.100554 0.000000 8 H 1.093834 1.748439 0.000000 9 C 1.486090 2.134607 2.121325 0.000000 10 H 2.224495 2.738568 3.075217 1.082356 0.000000 11 C 2.578936 3.026236 2.709887 1.483935 2.216192 12 H 2.974221 3.025937 3.123515 2.149393 2.807083 13 H 2.803101 3.370912 2.491107 2.139351 3.054960 14 H 3.491723 3.995696 3.700012 2.143107 2.449425 15 C 2.524735 3.454501 2.751687 3.067724 3.261866 16 H 2.795446 3.797763 3.160020 2.767753 2.736990 17 H 2.736515 3.714716 2.512729 3.362822 3.833217 18 H 3.473064 4.278232 3.725686 4.080438 4.126789 19 O 2.295580 2.471574 2.453198 3.683762 4.120225 20 O 3.607203 3.823740 3.788960 4.867573 5.124141 21 H 3.998861 3.972254 4.314651 5.272217 5.450803 11 12 13 14 15 11 C 0.000000 12 H 1.099218 0.000000 13 H 1.093331 1.753671 0.000000 14 H 1.089379 1.760031 1.769568 0.000000 15 C 4.262352 5.074783 4.275646 4.799738 0.000000 16 H 3.902348 4.828364 4.036280 4.211516 1.089905 17 H 4.271813 5.106010 4.005740 4.868552 1.089714 18 H 5.331108 6.130704 5.361577 5.828645 1.088184 19 O 4.847473 5.215328 4.872209 5.737771 2.430217 20 O 6.127087 6.572976 6.153150 6.937892 2.818031 21 H 6.567132 6.894811 6.697474 7.398219 3.584371 16 17 18 19 20 16 H 0.000000 17 H 1.769002 0.000000 18 H 1.770142 1.769649 0.000000 19 O 3.370139 2.652042 2.735048 0.000000 20 O 3.830170 3.141255 2.536430 1.423382 0.000000 21 H 4.517299 4.021726 3.309872 1.868640 0.961718 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.759757 1.512106 -1.580217 2 6 0 -0.801448 1.508318 -0.490269 3 1 0 -0.077920 2.230699 -0.115103 4 1 0 -1.788854 1.838130 -0.170173 5 6 0 -0.505767 0.115848 0.051452 6 6 0 0.826189 -0.434712 -0.475874 7 1 0 0.761471 -0.463010 -1.574159 8 1 0 0.909482 -1.478104 -0.158278 9 6 0 2.035233 0.316539 -0.048911 10 1 0 1.989416 1.395820 0.018531 11 6 0 3.365914 -0.340143 -0.037966 12 1 0 3.742210 -0.515544 -1.055766 13 1 0 3.321411 -1.320270 0.444470 14 1 0 4.111596 0.262697 0.479032 15 6 0 -0.558421 0.078582 1.571973 16 1 0 0.207757 0.732876 1.987620 17 1 0 -0.378870 -0.935016 1.929546 18 1 0 -1.531381 0.407882 1.931215 19 8 0 -1.433599 -0.837674 -0.501791 20 8 0 -2.758084 -0.529834 -0.081089 21 1 0 -3.143286 -0.194794 -0.896116 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0415105 1.0423306 1.0241330 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 408.5926105651 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 408.5796302130 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.89D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p16-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006725 -0.000021 0.000365 Ang= 0.77 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) = -386.794582007 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0061 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003079 -0.000008776 0.000002307 2 6 -0.000105985 -0.000056472 0.000039444 3 1 -0.000021993 -0.000021912 0.000000592 4 1 -0.000004227 -0.000008020 -0.000018268 5 6 0.000182856 0.000123171 -0.000013173 6 6 0.000063444 0.000104392 0.000000435 7 1 0.000006951 -0.000035746 -0.000011759 8 1 0.000017519 -0.000005037 0.000006975 9 6 0.000024360 -0.000017379 -0.000035043 10 1 0.000017003 -0.000082579 0.000127618 11 6 -0.000020987 0.000048061 -0.000072685 12 1 -0.000031939 -0.000048803 0.000013472 13 1 0.000007002 -0.000004243 0.000040410 14 1 -0.000001641 0.000016028 -0.000016657 15 6 -0.000041096 -0.000004942 -0.000064780 16 1 -0.000004626 0.000000087 -0.000036814 17 1 -0.000000813 -0.000012902 0.000002876 18 1 -0.000013017 -0.000006453 -0.000018975 19 8 0.000196176 -0.000066543 -0.000074356 20 8 -0.000302568 0.000079412 0.000146478 21 1 0.000030503 0.000008657 -0.000018097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302568 RMS 0.000068948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309903 RMS 0.000050559 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= -9.20D-06 DEPred=-9.91D-06 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 3.66D-02 DXNew= 8.4853D-01 1.0988D-01 Trust test= 9.29D-01 RLast= 3.66D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00248 0.00351 0.00355 0.00643 0.00722 Eigenvalues --- 0.00828 0.00923 0.00951 0.03833 0.04376 Eigenvalues --- 0.05406 0.05561 0.05595 0.05616 0.05686 Eigenvalues --- 0.06130 0.07089 0.07100 0.07223 0.09844 Eigenvalues --- 0.13137 0.15524 0.15721 0.15929 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16053 0.16112 0.16171 0.16974 0.21949 Eigenvalues --- 0.22798 0.26460 0.29034 0.29267 0.30598 Eigenvalues --- 0.32777 0.32938 0.32993 0.33418 0.33755 Eigenvalues --- 0.33879 0.34050 0.34145 0.34180 0.34212 Eigenvalues --- 0.34278 0.34372 0.34721 0.35916 0.37227 Eigenvalues --- 0.42942 0.52515 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.15293748D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90474 0.07360 0.02165 Iteration 1 RMS(Cart)= 0.00519094 RMS(Int)= 0.00001268 Iteration 2 RMS(Cart)= 0.00001789 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06122 0.00000 -0.00009 0.00030 0.00021 2.06143 R2 2.05805 -0.00003 -0.00010 0.00027 0.00017 2.05821 R3 2.05816 0.00000 -0.00012 0.00039 0.00027 2.05843 R4 2.87826 -0.00007 -0.00010 0.00006 -0.00004 2.87822 R5 2.90016 0.00006 0.00006 -0.00011 -0.00005 2.90010 R6 2.87595 -0.00011 -0.00010 -0.00011 -0.00021 2.87575 R7 2.72288 0.00001 -0.00007 0.00039 0.00032 2.72320 R8 2.07975 0.00001 -0.00009 0.00035 0.00026 2.08000 R9 2.06705 0.00001 -0.00010 0.00035 0.00025 2.06730 R10 2.80830 -0.00003 -0.00005 0.00004 -0.00002 2.80829 R11 2.04536 -0.00008 -0.00009 0.00009 0.00000 2.04536 R12 2.80423 -0.00005 -0.00010 0.00016 0.00006 2.80430 R13 2.07722 -0.00001 -0.00010 0.00029 0.00019 2.07741 R14 2.06610 0.00002 -0.00010 0.00040 0.00030 2.06639 R15 2.05863 0.00000 -0.00008 0.00027 0.00019 2.05882 R16 2.05962 -0.00002 -0.00009 0.00027 0.00018 2.05980 R17 2.05926 0.00001 -0.00008 0.00032 0.00023 2.05949 R18 2.05637 0.00000 -0.00008 0.00028 0.00019 2.05656 R19 2.68980 0.00031 0.00013 0.00043 0.00056 2.69037 R20 1.81738 0.00001 -0.00021 0.00076 0.00055 1.81793 A1 1.89287 0.00001 0.00002 -0.00001 0.00002 1.89288 A2 1.90422 0.00000 -0.00003 0.00010 0.00007 1.90429 A3 1.92961 -0.00001 -0.00001 -0.00007 -0.00008 1.92952 A4 1.87570 0.00000 0.00008 -0.00022 -0.00014 1.87556 A5 1.93362 0.00000 -0.00001 0.00000 -0.00001 1.93361 A6 1.92657 0.00000 -0.00005 0.00020 0.00015 1.92672 A7 1.95438 0.00007 0.00008 0.00047 0.00055 1.95493 A8 1.95090 0.00000 0.00004 -0.00023 -0.00019 1.95072 A9 1.92137 -0.00006 -0.00009 -0.00033 -0.00042 1.92095 A10 1.94393 -0.00003 -0.00004 0.00026 0.00022 1.94415 A11 1.76148 0.00004 0.00008 0.00015 0.00022 1.76171 A12 1.92318 -0.00002 -0.00008 -0.00030 -0.00038 1.92280 A13 1.87662 -0.00005 0.00004 -0.00015 -0.00011 1.87651 A14 1.88444 -0.00001 -0.00001 -0.00007 -0.00008 1.88436 A15 2.01089 0.00014 0.00009 0.00025 0.00034 2.01123 A16 1.84388 0.00001 0.00004 -0.00034 -0.00030 1.84358 A17 1.92576 -0.00001 -0.00004 0.00051 0.00047 1.92623 A18 1.91435 -0.00009 -0.00012 -0.00026 -0.00037 1.91398 A19 2.08008 0.00007 -0.00003 0.00052 0.00049 2.08057 A20 2.10362 -0.00007 0.00002 -0.00034 -0.00032 2.10329 A21 2.07005 0.00000 -0.00005 0.00019 0.00015 2.07020 A22 1.95062 0.00000 -0.00006 0.00025 0.00019 1.95081 A23 1.94278 0.00000 -0.00004 0.00008 0.00005 1.94282 A24 1.95242 -0.00001 0.00005 -0.00023 -0.00018 1.95223 A25 1.85402 -0.00001 0.00003 -0.00018 -0.00015 1.85387 A26 1.86858 0.00002 0.00001 0.00017 0.00018 1.86876 A27 1.89076 0.00000 0.00002 -0.00010 -0.00008 1.89069 A28 1.91984 -0.00004 -0.00007 0.00001 -0.00007 1.91977 A29 1.92295 0.00001 0.00004 -0.00009 -0.00005 1.92290 A30 1.93195 -0.00002 0.00003 -0.00031 -0.00027 1.93168 A31 1.89381 0.00002 0.00000 0.00017 0.00017 1.89398 A32 1.89756 0.00003 -0.00003 0.00027 0.00024 1.89780 A33 1.89702 0.00001 0.00003 -0.00004 -0.00001 1.89702 A34 1.92046 -0.00010 0.00012 -0.00051 -0.00040 1.92007 A35 1.76967 -0.00006 0.00001 -0.00031 -0.00029 1.76938 D1 0.94768 0.00001 -0.00043 0.00009 -0.00033 0.94735 D2 -3.14037 0.00003 -0.00038 0.00063 0.00025 -3.14012 D3 -0.99697 -0.00004 -0.00052 -0.00015 -0.00067 -0.99763 D4 -1.15132 0.00001 -0.00044 0.00015 -0.00029 -1.15161 D5 1.04382 0.00003 -0.00039 0.00068 0.00029 1.04411 D6 -3.09596 -0.00005 -0.00053 -0.00009 -0.00062 -3.09659 D7 3.05629 0.00000 -0.00050 0.00030 -0.00020 3.05608 D8 -1.03176 0.00002 -0.00045 0.00083 0.00038 -1.03139 D9 1.11164 -0.00005 -0.00059 0.00006 -0.00053 1.11111 D10 -1.02965 0.00002 0.00048 0.00706 0.00754 -1.02211 D11 -3.01167 0.00004 0.00042 0.00756 0.00798 -3.00369 D12 1.12535 0.00006 0.00052 0.00778 0.00830 1.13365 D13 3.05459 -0.00002 0.00039 0.00679 0.00718 3.06178 D14 1.07257 0.00000 0.00033 0.00730 0.00763 1.08019 D15 -1.07360 0.00003 0.00043 0.00751 0.00794 -1.06565 D16 1.01362 0.00000 0.00046 0.00695 0.00741 1.02103 D17 -0.96841 0.00002 0.00039 0.00746 0.00785 -0.96056 D18 -3.11457 0.00005 0.00050 0.00767 0.00817 -3.10640 D19 -1.08996 -0.00005 -0.00018 0.00047 0.00029 -1.08967 D20 3.10619 -0.00005 -0.00015 0.00031 0.00015 3.10635 D21 1.00744 -0.00005 -0.00024 0.00061 0.00037 1.00781 D22 1.11091 0.00002 -0.00007 0.00112 0.00105 1.11196 D23 -0.97612 0.00002 -0.00004 0.00095 0.00091 -0.97521 D24 -3.07488 0.00002 -0.00013 0.00126 0.00113 -3.07375 D25 3.05085 0.00004 -0.00004 0.00127 0.00123 3.05208 D26 0.96382 0.00004 -0.00001 0.00110 0.00109 0.96491 D27 -1.13493 0.00004 -0.00010 0.00141 0.00131 -1.13363 D28 -1.11183 0.00004 -0.00003 0.00030 0.00028 -1.11156 D29 3.10397 -0.00004 -0.00012 -0.00017 -0.00030 3.10367 D30 1.04778 -0.00002 -0.00009 -0.00042 -0.00051 1.04727 D31 -0.66090 0.00003 -0.00053 0.00516 0.00463 -0.65627 D32 2.74256 0.00002 -0.00030 0.00352 0.00322 2.74579 D33 1.46787 0.00006 -0.00044 0.00554 0.00509 1.47296 D34 -1.41186 0.00005 -0.00021 0.00390 0.00369 -1.40817 D35 -2.79105 0.00001 -0.00049 0.00527 0.00478 -2.78627 D36 0.61241 0.00001 -0.00026 0.00364 0.00338 0.61579 D37 1.24438 -0.00004 0.00034 -0.00481 -0.00447 1.23991 D38 -0.82563 -0.00003 0.00036 -0.00480 -0.00443 -0.83007 D39 -2.94370 -0.00002 0.00033 -0.00457 -0.00424 -2.94794 D40 -1.63682 -0.00005 0.00057 -0.00648 -0.00592 -1.64274 D41 2.57635 -0.00004 0.00059 -0.00647 -0.00588 2.57047 D42 0.45828 -0.00003 0.00056 -0.00625 -0.00569 0.45259 D43 1.88552 -0.00002 -0.00063 0.00273 0.00210 1.88762 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.029670 0.001800 NO RMS Displacement 0.005189 0.001200 NO Predicted change in Energy=-2.145650D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.764252 1.454357 -1.628294 2 6 0 -0.808615 1.482044 -0.538686 3 1 0 -0.090904 2.220071 -0.183052 4 1 0 -1.799107 1.814393 -0.230476 5 6 0 -0.504698 0.108009 0.043948 6 6 0 0.831939 -0.449268 -0.464040 7 1 0 0.772747 -0.502847 -1.561832 8 1 0 0.917282 -1.485069 -0.122582 9 6 0 2.036338 0.315314 -0.047779 10 1 0 1.985900 1.395451 -0.000234 11 6 0 3.369534 -0.335806 -0.019595 12 1 0 3.748150 -0.533775 -1.032492 13 1 0 3.328129 -1.304625 0.485767 14 1 0 4.112045 0.282011 0.484335 15 6 0 -0.561226 0.114771 1.564662 16 1 0 0.199140 0.786591 1.962908 17 1 0 -0.375420 -0.886770 1.952139 18 1 0 -1.537732 0.447272 1.911428 19 8 0 -1.425531 -0.867128 -0.483134 20 8 0 -2.752869 -0.554971 -0.073745 21 1 0 -3.138957 -0.247935 -0.899652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090862 0.000000 3 H 1.768741 1.089160 0.000000 4 H 1.776076 1.089277 1.756355 0.000000 5 C 2.162502 1.523090 2.164154 2.159294 0.000000 6 C 2.743556 2.535144 2.838303 3.478666 1.534668 7 H 2.489463 2.736298 3.171941 3.708981 2.140919 8 H 3.706069 3.457691 3.840333 4.275145 2.141881 9 C 3.411561 3.113841 2.858593 4.122045 2.551127 10 H 3.196465 2.847235 2.241994 3.815076 2.804021 11 C 4.783386 4.585953 4.305097 5.602025 3.900087 12 H 4.966832 5.007143 4.800371 6.076939 4.433658 13 H 5.369248 5.091924 4.955865 6.043992 4.108686 14 H 5.442047 5.167161 4.676138 6.148242 4.640963 15 C 3.468527 2.520855 2.776328 2.764703 1.521780 16 H 3.777667 2.785175 2.596947 3.140112 2.153664 17 H 4.295528 3.464556 3.780535 3.753261 2.155803 18 H 3.760602 2.757794 3.102092 2.554425 2.160959 19 O 2.671698 2.429461 3.376696 2.719182 1.441055 20 O 3.226239 2.854072 3.846929 2.558928 2.346842 21 H 3.011301 2.924657 3.986878 2.548763 2.820708 6 7 8 9 10 6 C 0.000000 7 H 1.100691 0.000000 8 H 1.093966 1.748454 0.000000 9 C 1.486081 2.135042 2.121146 0.000000 10 H 2.224799 2.741142 3.074786 1.082358 0.000000 11 C 2.578720 3.024847 2.710157 1.483969 2.216318 12 H 2.972301 3.022281 3.121973 2.149632 2.809447 13 H 2.804414 3.371274 2.492957 2.139533 3.054208 14 H 3.491888 3.994210 3.701004 2.143086 2.448479 15 C 2.524813 3.454837 2.755407 3.063906 3.252214 16 H 2.796043 3.796770 3.166297 2.764102 2.723444 17 H 2.736246 3.716675 2.516646 3.355779 3.820487 18 H 3.473035 4.278384 3.728033 4.077975 4.119403 19 O 2.295897 2.475624 2.449617 3.684052 4.121931 20 O 3.607541 3.827151 3.786486 4.867707 5.124986 21 H 3.999788 3.975536 4.311312 5.275093 5.456540 11 12 13 14 15 11 C 0.000000 12 H 1.099320 0.000000 13 H 1.093488 1.753779 0.000000 14 H 1.089480 1.760310 1.769729 0.000000 15 C 4.261897 5.073120 4.278526 4.799432 0.000000 16 H 3.904035 4.828174 4.042982 4.213266 1.090000 17 H 4.268018 5.102594 4.005138 4.863933 1.089838 18 H 5.331353 6.129411 5.364537 5.829571 1.088286 19 O 4.846630 5.213435 4.871084 5.737706 2.429942 20 O 6.126564 6.571370 6.152526 6.938231 2.817132 21 H 6.568308 6.894316 6.697700 7.400898 3.584563 16 17 18 19 20 16 H 0.000000 17 H 1.769286 0.000000 18 H 1.770456 1.769829 0.000000 19 O 3.370084 2.652107 2.733892 0.000000 20 O 3.829113 3.141108 2.534159 1.423681 0.000000 21 H 4.517453 4.022182 3.308988 1.868880 0.962006 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.765051 1.499731 -1.593113 2 6 0 -0.805674 1.504583 -0.503019 3 1 0 -0.083624 2.231896 -0.134335 4 1 0 -1.793701 1.834526 -0.184483 5 6 0 -0.505725 0.117275 0.049440 6 6 0 0.826811 -0.434785 -0.474757 7 1 0 0.763743 -0.464911 -1.573226 8 1 0 0.908841 -1.477919 -0.155533 9 6 0 2.035858 0.315742 -0.046560 10 1 0 1.990217 1.394836 0.023947 11 6 0 3.366333 -0.341452 -0.036676 12 1 0 3.740729 -0.519577 -1.054814 13 1 0 3.322448 -1.320547 0.448260 14 1 0 4.113160 0.262442 0.477647 15 6 0 -0.557172 0.092152 1.570142 16 1 0 0.207391 0.752192 1.979884 17 1 0 -0.374381 -0.918126 1.935754 18 1 0 -1.531084 0.421373 1.927180 19 8 0 -1.432483 -0.842613 -0.494964 20 8 0 -2.757101 -0.533572 -0.074550 21 1 0 -3.144608 -0.207531 -0.892469 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0406474 1.0422923 1.0239084 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 408.5724074886 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 408.5594253577 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.89D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p16-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003663 -0.000128 -0.000290 Ang= 0.42 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) = -386.794584485 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0061 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000008312 0.000004303 0.000080406 2 6 -0.000035129 0.000021235 -0.000004262 3 1 0.000007462 -0.000052706 -0.000031615 4 1 0.000090591 -0.000052669 -0.000040788 5 6 0.000037269 0.000083869 0.000014922 6 6 0.000001097 0.000039062 -0.000088343 7 1 0.000064206 -0.000041759 0.000064448 8 1 -0.000008984 0.000054883 0.000016648 9 6 0.000015937 -0.000001097 -0.000111042 10 1 -0.000032347 -0.000064281 0.000115152 11 6 0.000045473 0.000052991 -0.000052149 12 1 -0.000068033 -0.000028397 0.000076509 13 1 0.000001078 0.000059461 0.000003395 14 1 -0.000045066 -0.000043602 -0.000052867 15 6 -0.000029349 -0.000034785 0.000037380 16 1 -0.000078817 -0.000057596 -0.000023869 17 1 0.000003209 0.000068954 -0.000008793 18 1 0.000064369 -0.000020826 -0.000023475 19 8 0.000118827 -0.000018364 -0.000009710 20 8 -0.000284075 0.000110713 -0.000200051 21 1 0.000140596 -0.000079390 0.000238104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284075 RMS 0.000076647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286629 RMS 0.000049898 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= -2.48D-06 DEPred=-2.15D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-02 DXNew= 8.4853D-01 8.6360D-02 Trust test= 1.16D+00 RLast= 2.88D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00183 0.00350 0.00389 0.00441 0.00753 Eigenvalues --- 0.00833 0.00923 0.00966 0.03856 0.04368 Eigenvalues --- 0.05419 0.05558 0.05611 0.05650 0.05686 Eigenvalues --- 0.06135 0.07083 0.07139 0.07229 0.09895 Eigenvalues --- 0.13296 0.15462 0.15628 0.15959 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16034 Eigenvalues --- 0.16063 0.16105 0.16855 0.17183 0.21883 Eigenvalues --- 0.22913 0.25885 0.29072 0.29480 0.30556 Eigenvalues --- 0.32854 0.32951 0.33057 0.33413 0.33756 Eigenvalues --- 0.33876 0.34061 0.34141 0.34202 0.34223 Eigenvalues --- 0.34299 0.34402 0.35080 0.36545 0.39184 Eigenvalues --- 0.42417 0.61431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.57876316D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23087 -0.09057 -0.11096 -0.02934 Iteration 1 RMS(Cart)= 0.00515535 RMS(Int)= 0.00001691 Iteration 2 RMS(Cart)= 0.00002561 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 2.06143 -0.00008 0.00018 0.00000 0.00018 2.06161 R2 2.05821 -0.00004 0.00019 0.00009 0.00027 2.05849 R3 2.05843 -0.00011 0.00023 0.00000 0.00023 2.05867 R4 2.87822 -0.00008 0.00013 -0.00019 -0.00006 2.87817 R5 2.90010 -0.00002 -0.00010 -0.00022 -0.00032 2.89978 R6 2.87575 -0.00002 0.00009 -0.00011 -0.00002 2.87572 R7 2.72320 0.00000 0.00018 0.00033 0.00051 2.72371 R8 2.08000 -0.00007 0.00019 0.00009 0.00029 2.08029 R9 2.06730 -0.00005 0.00020 0.00016 0.00035 2.06765 R10 2.80829 -0.00009 0.00007 -0.00027 -0.00020 2.80809 R11 2.04536 -0.00006 0.00013 -0.00011 0.00001 2.04537 R12 2.80430 -0.00008 0.00015 -0.00013 0.00002 2.80432 R13 2.07741 -0.00009 0.00019 -0.00005 0.00014 2.07755 R14 2.06639 -0.00005 0.00021 0.00018 0.00040 2.06679 R15 2.05882 -0.00008 0.00016 -0.00004 0.00012 2.05894 R16 2.05980 -0.00010 0.00017 -0.00009 0.00008 2.05988 R17 2.05949 -0.00007 0.00017 0.00006 0.00024 2.05973 R18 2.05656 -0.00007 0.00016 0.00000 0.00016 2.05673 R19 2.69037 0.00015 -0.00005 0.00043 0.00038 2.69074 R20 1.81793 -0.00029 0.00043 0.00007 0.00050 1.81843 A1 1.89288 0.00000 -0.00003 -0.00014 -0.00017 1.89272 A2 1.90429 0.00000 0.00006 0.00008 0.00015 1.90444 A3 1.92952 0.00001 0.00000 -0.00008 -0.00008 1.92944 A4 1.87556 0.00004 -0.00014 0.00007 -0.00008 1.87548 A5 1.93361 -0.00003 0.00001 -0.00018 -0.00017 1.93344 A6 1.92672 -0.00001 0.00010 0.00025 0.00035 1.92707 A7 1.95493 -0.00007 0.00000 -0.00020 -0.00020 1.95473 A8 1.95072 0.00004 -0.00010 -0.00004 -0.00014 1.95057 A9 1.92095 0.00001 0.00004 -0.00025 -0.00021 1.92074 A10 1.94415 0.00004 0.00010 0.00054 0.00063 1.94479 A11 1.76171 0.00003 -0.00006 0.00042 0.00036 1.76206 A12 1.92280 -0.00004 0.00003 -0.00045 -0.00041 1.92238 A13 1.87651 0.00005 -0.00009 0.00025 0.00016 1.87667 A14 1.88436 0.00001 0.00000 0.00003 0.00002 1.88438 A15 2.01123 -0.00002 -0.00005 0.00019 0.00014 2.01137 A16 1.84358 -0.00001 -0.00012 -0.00044 -0.00056 1.84302 A17 1.92623 -0.00003 0.00017 0.00004 0.00021 1.92644 A18 1.91398 0.00002 0.00009 -0.00012 -0.00003 1.91395 A19 2.08057 0.00000 0.00016 0.00057 0.00073 2.08129 A20 2.10329 -0.00004 -0.00011 -0.00046 -0.00057 2.10273 A21 2.07020 0.00003 0.00010 0.00050 0.00060 2.07080 A22 1.95081 -0.00002 0.00014 0.00007 0.00021 1.95102 A23 1.94282 -0.00002 0.00007 -0.00011 -0.00004 1.94278 A24 1.95223 0.00002 -0.00011 0.00005 -0.00006 1.95217 A25 1.85387 0.00000 -0.00008 -0.00030 -0.00038 1.85350 A26 1.86876 0.00002 0.00003 0.00040 0.00044 1.86920 A27 1.89069 0.00000 -0.00005 -0.00012 -0.00017 1.89052 A28 1.91977 0.00001 0.00009 0.00010 0.00019 1.91997 A29 1.92290 0.00002 -0.00007 0.00008 0.00001 1.92291 A30 1.93168 -0.00001 -0.00012 -0.00030 -0.00042 1.93126 A31 1.89398 -0.00002 0.00005 0.00002 0.00007 1.89405 A32 1.89780 -0.00001 0.00009 0.00013 0.00022 1.89802 A33 1.89702 0.00000 -0.00005 -0.00002 -0.00007 1.89695 A34 1.92007 0.00002 -0.00026 0.00021 -0.00004 1.92002 A35 1.76938 -0.00004 -0.00009 0.00008 -0.00001 1.76937 D1 0.94735 -0.00001 0.00056 0.00214 0.00270 0.95005 D2 -3.14012 0.00002 0.00061 0.00267 0.00328 -3.13685 D3 -0.99763 -0.00001 0.00061 0.00189 0.00250 -0.99513 D4 -1.15161 0.00001 0.00059 0.00249 0.00308 -1.14853 D5 1.04411 0.00003 0.00064 0.00301 0.00365 1.04776 D6 -3.09659 0.00001 0.00064 0.00224 0.00288 -3.09371 D7 3.05608 -0.00001 0.00070 0.00236 0.00306 3.05914 D8 -1.03139 0.00001 0.00075 0.00288 0.00363 -1.02775 D9 1.11111 -0.00001 0.00075 0.00211 0.00286 1.11397 D10 -1.02211 0.00001 0.00105 0.00037 0.00142 -1.02069 D11 -3.00369 -0.00001 0.00124 0.00074 0.00198 -3.00171 D12 1.13365 -0.00001 0.00117 0.00074 0.00191 1.13556 D13 3.06178 -0.00001 0.00111 0.00016 0.00127 3.06305 D14 1.08019 -0.00003 0.00129 0.00053 0.00183 1.08202 D15 -1.06565 -0.00004 0.00122 0.00054 0.00176 -1.06389 D16 1.02103 0.00000 0.00106 0.00023 0.00129 1.02231 D17 -0.96056 -0.00001 0.00125 0.00060 0.00185 -0.95871 D18 -3.10640 -0.00002 0.00117 0.00060 0.00178 -3.10463 D19 -1.08967 0.00002 0.00034 0.00221 0.00255 -1.08712 D20 3.10635 0.00002 0.00026 0.00206 0.00233 3.10868 D21 1.00781 0.00002 0.00044 0.00224 0.00268 1.01049 D22 1.11196 -0.00002 0.00034 0.00232 0.00266 1.11462 D23 -0.97521 -0.00002 0.00027 0.00218 0.00245 -0.97277 D24 -3.07375 -0.00002 0.00044 0.00235 0.00279 -3.07095 D25 3.05208 0.00002 0.00034 0.00287 0.00321 3.05529 D26 0.96491 0.00001 0.00026 0.00272 0.00299 0.96790 D27 -1.13363 0.00001 0.00044 0.00290 0.00334 -1.13029 D28 -1.11156 -0.00002 0.00010 0.00166 0.00176 -1.10980 D29 3.10367 0.00005 0.00011 0.00178 0.00189 3.10556 D30 1.04727 0.00001 0.00002 0.00113 0.00115 1.04842 D31 -0.65627 0.00003 0.00184 0.01011 0.01195 -0.64432 D32 2.74579 0.00002 0.00118 0.00733 0.00851 2.75430 D33 1.47296 0.00005 0.00181 0.01062 0.01243 1.48539 D34 -1.40817 0.00004 0.00116 0.00783 0.00899 -1.39917 D35 -2.78627 0.00003 0.00181 0.01003 0.01184 -2.77443 D36 0.61579 0.00002 0.00116 0.00725 0.00841 0.62420 D37 1.23991 -0.00005 -0.00152 -0.00879 -0.01031 1.22960 D38 -0.83007 -0.00002 -0.00156 -0.00839 -0.00994 -0.84001 D39 -2.94794 -0.00002 -0.00147 -0.00818 -0.00965 -2.95759 D40 -1.64274 -0.00005 -0.00218 -0.01156 -0.01374 -1.65648 D41 2.57047 -0.00003 -0.00221 -0.01116 -0.01337 2.55709 D42 0.45259 -0.00003 -0.00212 -0.01096 -0.01308 0.43951 D43 1.88762 -0.00003 0.00166 -0.00205 -0.00038 1.88723 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.031979 0.001800 NO RMS Displacement 0.005155 0.001200 NO Predicted change in Energy=-2.347094D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.765094 1.451813 -1.629125 2 6 0 -0.807922 1.481236 -0.539407 3 1 0 -0.088572 2.218960 -0.186020 4 1 0 -1.797569 1.815539 -0.230160 5 6 0 -0.504555 0.107783 0.044807 6 6 0 0.832521 -0.449593 -0.461395 7 1 0 0.775077 -0.502789 -1.559450 8 1 0 0.916859 -1.485915 -0.120671 9 6 0 2.036602 0.313934 -0.042661 10 1 0 1.984127 1.393395 0.016689 11 6 0 3.370728 -0.335634 -0.023519 12 1 0 3.742185 -0.534762 -1.038916 13 1 0 3.334093 -1.304106 0.483328 14 1 0 4.116136 0.283557 0.474554 15 6 0 -0.563494 0.115983 1.565409 16 1 0 0.194326 0.790327 1.964353 17 1 0 -0.375691 -0.884780 1.954282 18 1 0 -1.541728 0.446060 1.909882 19 8 0 -1.425281 -0.867801 -0.482377 20 8 0 -2.753370 -0.553643 -0.076275 21 1 0 -3.137487 -0.247474 -0.903731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090956 0.000000 3 H 1.768827 1.089304 0.000000 4 H 1.776346 1.089400 1.756522 0.000000 5 C 2.162485 1.523060 2.164114 2.159612 0.000000 6 C 2.744323 2.534806 2.836444 3.478745 1.534496 7 H 2.489467 2.735458 3.168614 3.709470 2.141003 8 H 3.706027 3.457484 3.839434 4.275477 2.141885 9 C 3.414840 3.114590 2.857628 4.121995 2.551005 10 H 3.204735 2.848245 2.240252 3.813183 2.801272 11 C 4.783091 4.585660 4.303384 5.601923 3.901167 12 H 4.960885 5.001723 4.794279 6.071810 4.429686 13 H 5.372232 5.095136 4.957283 6.047744 4.113508 14 H 5.442122 5.168066 4.675651 6.149431 4.643960 15 C 3.468448 2.520697 2.777690 2.763241 1.521766 16 H 3.777715 2.784003 2.597138 3.136016 2.153824 17 H 4.295592 3.464584 3.781076 3.753033 2.155895 18 H 3.760222 2.758456 3.106065 2.553568 2.160710 19 O 2.670485 2.429478 3.376790 2.720759 1.441328 20 O 3.222799 2.853067 3.847144 2.559348 2.347193 21 H 3.006995 2.923703 3.986764 2.550510 2.821039 6 7 8 9 10 6 C 0.000000 7 H 1.100842 0.000000 8 H 1.094152 1.748349 0.000000 9 C 1.485976 2.135213 2.121171 0.000000 10 H 2.225167 2.746185 3.073818 1.082365 0.000000 11 C 2.578220 3.020667 2.711837 1.483980 2.216715 12 H 2.967647 3.012591 3.119348 2.149842 2.814757 13 H 2.807233 3.370996 2.498177 2.139673 3.052323 14 H 3.492225 3.989760 3.704146 2.143104 2.446803 15 C 2.525207 3.455343 2.756880 3.063588 3.243561 16 H 2.798026 3.798237 3.170277 2.765688 2.713019 17 H 2.735811 3.717055 2.517435 3.353185 3.809605 18 H 3.473069 4.278337 3.728313 4.078520 4.112576 19 O 2.296303 2.476872 2.449187 3.684357 4.121425 20 O 3.608013 3.827836 3.787041 4.868023 5.122839 21 H 3.999684 3.975337 4.310990 5.275208 5.456240 11 12 13 14 15 11 C 0.000000 12 H 1.099392 0.000000 13 H 1.093697 1.753755 0.000000 14 H 1.089545 1.760704 1.769843 0.000000 15 C 4.266937 5.073938 4.287042 4.808012 0.000000 16 H 3.912666 4.833506 4.054407 4.225743 1.090040 17 H 4.271875 5.102808 4.012734 4.871459 1.089963 18 H 5.336788 6.130021 5.373245 5.839349 1.088373 19 O 4.847211 5.208009 4.875919 5.740091 2.429802 20 O 6.128204 6.566526 6.159022 6.942221 2.817638 21 H 6.568059 6.886994 6.702369 7.402480 3.585275 16 17 18 19 20 16 H 0.000000 17 H 1.769465 0.000000 18 H 1.770698 1.769957 0.000000 19 O 3.370312 2.653156 2.731793 0.000000 20 O 3.828751 3.144229 2.532253 1.423880 0.000000 21 H 4.517069 4.025160 3.308149 1.869222 0.962272 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.766096 1.475048 -1.614648 2 6 0 -0.805264 1.496599 -0.524608 3 1 0 -0.081755 2.228759 -0.168154 4 1 0 -1.792524 1.832635 -0.209664 5 6 0 -0.505627 0.117646 0.048470 6 6 0 0.827503 -0.441415 -0.466206 7 1 0 0.766276 -0.486269 -1.564429 8 1 0 0.908703 -1.480559 -0.133407 9 6 0 2.036055 0.314091 -0.045805 10 1 0 1.988193 1.393290 0.021670 11 6 0 3.367565 -0.341026 -0.035825 12 1 0 3.734903 -0.534162 -1.053874 13 1 0 3.328610 -1.313057 0.463989 14 1 0 4.117116 0.271431 0.464352 15 6 0 -0.559593 0.114859 1.569276 16 1 0 0.202273 0.783149 1.970693 17 1 0 -0.374628 -0.889504 1.950146 18 1 0 -1.535344 0.446363 1.919377 19 8 0 -1.432048 -0.850263 -0.482868 20 8 0 -2.757514 -0.533708 -0.070112 21 1 0 -3.143059 -0.219877 -0.894024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0416743 1.0419090 1.0235691 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 408.5489775757 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 408.5359946758 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.88D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p16-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006902 0.000141 -0.000041 Ang= 0.79 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) = -386.794588559 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0061 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000012242 0.000008031 0.000142398 2 6 -0.000019431 0.000146722 -0.000007101 3 1 -0.000055750 -0.000104499 -0.000070657 4 1 0.000163867 -0.000098791 -0.000078701 5 6 -0.000151400 0.000078049 -0.000010617 6 6 -0.000074106 -0.000082699 -0.000136566 7 1 0.000090947 -0.000023462 0.000143000 8 1 -0.000002093 0.000112347 0.000007605 9 6 0.000059294 0.000031162 -0.000113268 10 1 -0.000031090 -0.000106485 0.000094976 11 6 0.000113262 0.000041079 -0.000023881 12 1 -0.000106364 -0.000002203 0.000132524 13 1 -0.000000382 0.000117282 -0.000034218 14 1 -0.000091413 -0.000101679 -0.000084497 15 6 -0.000001742 -0.000108708 0.000068180 16 1 -0.000115270 -0.000082183 -0.000016155 17 1 -0.000004294 0.000148814 -0.000031674 18 1 0.000131037 -0.000017743 -0.000028934 19 8 0.000109585 0.000050729 0.000029843 20 8 -0.000260998 0.000155530 -0.000441070 21 1 0.000258582 -0.000161292 0.000458812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458812 RMS 0.000126847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000549350 RMS 0.000080658 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= -4.07D-06 DEPred=-2.35D-06 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 4.12D-02 DXNew= 8.4853D-01 1.2347D-01 Trust test= 1.74D+00 RLast= 4.12D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00050 0.00343 0.00364 0.00435 0.00738 Eigenvalues --- 0.00841 0.00923 0.00976 0.03857 0.04363 Eigenvalues --- 0.05416 0.05573 0.05614 0.05683 0.05698 Eigenvalues --- 0.06551 0.07080 0.07146 0.07258 0.09943 Eigenvalues --- 0.13337 0.15513 0.15663 0.15970 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16032 0.16040 Eigenvalues --- 0.16072 0.16359 0.16895 0.17189 0.21846 Eigenvalues --- 0.23214 0.26668 0.29095 0.29494 0.30549 Eigenvalues --- 0.32951 0.32957 0.33141 0.33571 0.33755 Eigenvalues --- 0.33836 0.34068 0.34145 0.34203 0.34267 Eigenvalues --- 0.34347 0.34410 0.35127 0.36874 0.40593 Eigenvalues --- 0.43944 0.81277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.08146319D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.50821 -2.40250 -0.20368 0.09225 0.00572 Iteration 1 RMS(Cart)= 0.02153382 RMS(Int)= 0.00030734 Iteration 2 RMS(Cart)= 0.00047983 RMS(Int)= 0.00000528 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06161 -0.00014 0.00039 -0.00022 0.00018 2.06179 R2 2.05849 -0.00013 0.00062 -0.00027 0.00034 2.05883 R3 2.05867 -0.00020 0.00052 -0.00033 0.00019 2.05886 R4 2.87817 -0.00005 -0.00019 0.00025 0.00006 2.87823 R5 2.89978 -0.00003 -0.00072 -0.00086 -0.00158 2.89820 R6 2.87572 -0.00001 -0.00012 0.00005 -0.00007 2.87565 R7 2.72371 -0.00012 0.00122 -0.00007 0.00115 2.72486 R8 2.08029 -0.00015 0.00067 -0.00022 0.00045 2.08074 R9 2.06765 -0.00010 0.00083 0.00014 0.00097 2.06862 R10 2.80809 -0.00006 -0.00052 -0.00023 -0.00075 2.80734 R11 2.04537 -0.00010 -0.00004 -0.00030 -0.00034 2.04503 R12 2.80432 -0.00010 0.00000 -0.00018 -0.00018 2.80413 R13 2.07755 -0.00016 0.00028 -0.00037 -0.00009 2.07746 R14 2.06679 -0.00012 0.00094 0.00010 0.00105 2.06783 R15 2.05894 -0.00016 0.00026 -0.00048 -0.00022 2.05872 R16 2.05988 -0.00014 0.00013 -0.00016 -0.00003 2.05985 R17 2.05973 -0.00015 0.00055 -0.00030 0.00026 2.05999 R18 2.05673 -0.00013 0.00036 -0.00024 0.00013 2.05685 R19 2.69074 0.00001 0.00102 -0.00124 -0.00022 2.69053 R20 1.81843 -0.00055 0.00113 -0.00053 0.00060 1.81903 A1 1.89272 -0.00001 -0.00041 -0.00039 -0.00079 1.89192 A2 1.90444 0.00000 0.00033 0.00001 0.00035 1.90478 A3 1.92944 0.00001 -0.00022 -0.00026 -0.00048 1.92895 A4 1.87548 0.00004 -0.00015 0.00002 -0.00012 1.87536 A5 1.93344 -0.00001 -0.00042 0.00033 -0.00009 1.93335 A6 1.92707 -0.00003 0.00086 0.00027 0.00113 1.92820 A7 1.95473 -0.00005 -0.00034 -0.00027 -0.00061 1.95412 A8 1.95057 0.00004 -0.00035 0.00044 0.00010 1.95067 A9 1.92074 0.00002 -0.00068 0.00067 -0.00001 1.92072 A10 1.94479 0.00001 0.00162 -0.00007 0.00155 1.94634 A11 1.76206 -0.00001 0.00099 -0.00099 0.00000 1.76206 A12 1.92238 -0.00002 -0.00118 0.00011 -0.00107 1.92132 A13 1.87667 0.00006 0.00044 0.00062 0.00106 1.87774 A14 1.88438 0.00000 0.00004 0.00012 0.00015 1.88453 A15 2.01137 0.00000 0.00051 0.00039 0.00090 2.01226 A16 1.84302 0.00000 -0.00144 -0.00070 -0.00214 1.84088 A17 1.92644 -0.00006 0.00051 -0.00021 0.00030 1.92674 A18 1.91395 0.00000 -0.00024 -0.00030 -0.00054 1.91341 A19 2.08129 0.00001 0.00185 0.00120 0.00302 2.08431 A20 2.10273 -0.00005 -0.00143 -0.00124 -0.00270 2.10003 A21 2.07080 0.00004 0.00148 0.00116 0.00261 2.07341 A22 1.95102 -0.00006 0.00048 -0.00038 0.00010 1.95112 A23 1.94278 -0.00002 -0.00013 -0.00010 -0.00024 1.94254 A24 1.95217 0.00005 -0.00011 0.00048 0.00037 1.95254 A25 1.85350 0.00001 -0.00094 -0.00062 -0.00156 1.85194 A26 1.86920 0.00002 0.00111 0.00085 0.00196 1.87115 A27 1.89052 -0.00001 -0.00042 -0.00025 -0.00067 1.88984 A28 1.91997 0.00004 0.00042 0.00078 0.00120 1.92117 A29 1.92291 0.00003 0.00007 0.00013 0.00020 1.92311 A30 1.93126 0.00001 -0.00103 -0.00048 -0.00152 1.92974 A31 1.89405 -0.00003 0.00018 -0.00019 -0.00001 1.89403 A32 1.89802 -0.00004 0.00054 -0.00029 0.00025 1.89827 A33 1.89695 0.00000 -0.00016 0.00004 -0.00011 1.89684 A34 1.92002 0.00001 -0.00008 0.00002 -0.00006 1.91997 A35 1.76937 -0.00007 0.00000 -0.00004 -0.00004 1.76934 D1 0.95005 -0.00001 0.00627 0.00274 0.00901 0.95906 D2 -3.13685 0.00000 0.00789 0.00278 0.01067 -3.12617 D3 -0.99513 0.00002 0.00566 0.00371 0.00937 -0.98576 D4 -1.14853 0.00000 0.00720 0.00318 0.01038 -1.13815 D5 1.04776 0.00001 0.00882 0.00322 0.01204 1.05981 D6 -3.09371 0.00003 0.00659 0.00415 0.01074 -3.08297 D7 3.05914 -0.00003 0.00710 0.00277 0.00987 3.06901 D8 -1.02775 -0.00002 0.00872 0.00281 0.01153 -1.01622 D9 1.11397 0.00000 0.00649 0.00373 0.01022 1.12419 D10 -1.02069 0.00002 0.00474 0.00389 0.00862 -1.01207 D11 -3.00171 -0.00001 0.00617 0.00433 0.01050 -2.99121 D12 1.13556 -0.00001 0.00610 0.00436 0.01046 1.14602 D13 3.06305 -0.00001 0.00419 0.00356 0.00776 3.07080 D14 1.08202 -0.00004 0.00562 0.00401 0.00963 1.09166 D15 -1.06389 -0.00004 0.00556 0.00404 0.00960 -1.05430 D16 1.02231 0.00002 0.00435 0.00400 0.00834 1.03066 D17 -0.95871 -0.00001 0.00578 0.00444 0.01022 -0.94849 D18 -3.10463 -0.00001 0.00571 0.00447 0.01018 -3.09444 D19 -1.08712 0.00003 0.00622 0.00344 0.00966 -1.07746 D20 3.10868 0.00003 0.00569 0.00310 0.00879 3.11747 D21 1.01049 0.00001 0.00650 0.00328 0.00978 1.02027 D22 1.11462 0.00001 0.00676 0.00337 0.01013 1.12475 D23 -0.97277 0.00001 0.00623 0.00303 0.00926 -0.96350 D24 -3.07095 -0.00001 0.00705 0.00320 0.01025 -3.06070 D25 3.05529 -0.00001 0.00817 0.00220 0.01037 3.06565 D26 0.96790 -0.00001 0.00764 0.00186 0.00950 0.97740 D27 -1.13029 -0.00003 0.00846 0.00203 0.01049 -1.11980 D28 -1.10980 -0.00003 0.00442 -0.00091 0.00351 -1.10629 D29 3.10556 0.00002 0.00458 -0.00036 0.00422 3.10978 D30 1.04842 0.00002 0.00270 0.00019 0.00290 1.05132 D31 -0.64432 0.00003 0.03001 0.02041 0.05042 -0.59390 D32 2.75430 0.00002 0.02140 0.01524 0.03664 2.79094 D33 1.48539 0.00006 0.03138 0.02135 0.05273 1.53812 D34 -1.39917 0.00005 0.02276 0.01619 0.03895 -1.36022 D35 -2.77443 0.00002 0.02979 0.02020 0.05000 -2.72443 D36 0.62420 0.00002 0.02118 0.01504 0.03622 0.66041 D37 1.22960 -0.00004 -0.02602 -0.01640 -0.04241 1.18719 D38 -0.84001 -0.00001 -0.02506 -0.01529 -0.04035 -0.88036 D39 -2.95759 -0.00002 -0.02434 -0.01524 -0.03958 -2.99717 D40 -1.65648 -0.00005 -0.03464 -0.02154 -0.05618 -1.71265 D41 2.55709 -0.00001 -0.03368 -0.02044 -0.05411 2.50298 D42 0.43951 -0.00002 -0.03296 -0.02038 -0.05334 0.38617 D43 1.88723 -0.00004 -0.00301 -0.00088 -0.00389 1.88335 Item Value Threshold Converged? Maximum Force 0.000549 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.140869 0.001800 NO RMS Displacement 0.021510 0.001200 NO Predicted change in Energy=-7.675293D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.767152 1.442138 -1.633587 2 6 0 -0.805801 1.478923 -0.543843 3 1 0 -0.081845 2.216343 -0.198768 4 1 0 -1.792798 1.819635 -0.232769 5 6 0 -0.504390 0.108134 0.047679 6 6 0 0.834451 -0.449828 -0.450618 7 1 0 0.785819 -0.499591 -1.549498 8 1 0 0.913667 -1.488576 -0.114430 9 6 0 2.037615 0.307420 -0.019436 10 1 0 1.977864 1.382272 0.091233 11 6 0 3.374653 -0.335888 -0.039337 12 1 0 3.715741 -0.536589 -1.064979 13 1 0 3.357423 -1.304296 0.469853 14 1 0 4.131734 0.286736 0.436082 15 6 0 -0.572064 0.122278 1.567837 16 1 0 0.175828 0.806117 1.969301 17 1 0 -0.376668 -0.874960 1.962362 18 1 0 -1.556294 0.443420 1.903781 19 8 0 -1.422575 -0.870608 -0.479744 20 8 0 -2.753078 -0.552780 -0.084961 21 1 0 -3.130241 -0.248210 -0.916562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091050 0.000000 3 H 1.768544 1.089485 0.000000 4 H 1.776723 1.089502 1.756671 0.000000 5 C 2.162236 1.523092 2.164215 2.160528 0.000000 6 C 2.746650 2.533614 2.830459 3.478557 1.533661 7 H 2.487791 2.731138 3.154935 3.709696 2.141247 8 H 3.704332 3.456446 3.837263 4.275887 2.141646 9 C 3.429255 3.119686 2.858017 4.123635 2.550688 10 H 3.242484 2.856826 2.241022 3.809745 2.790503 11 C 4.780958 4.585222 4.299614 5.602343 3.905342 12 H 4.933052 4.977772 4.769761 6.048832 4.411709 13 H 5.383259 5.109434 4.966943 6.064437 4.133617 14 H 5.442202 5.173086 4.677677 6.156071 4.655792 15 C 3.468315 2.520775 2.783220 2.759238 1.521729 16 H 3.778166 2.780675 2.599164 3.122790 2.154648 17 H 4.295611 3.464965 3.783327 3.752981 2.156108 18 H 3.759410 2.761588 3.120572 2.552401 2.159638 19 O 2.666407 2.429982 3.377243 2.726805 1.441934 20 O 3.212763 2.851364 3.849219 2.563657 2.347552 21 H 2.992589 2.919748 3.985219 2.555838 2.819900 6 7 8 9 10 6 C 0.000000 7 H 1.101081 0.000000 8 H 1.094666 1.747528 0.000000 9 C 1.485580 2.135264 2.120822 0.000000 10 H 2.226564 2.766655 3.068644 1.082184 0.000000 11 C 2.575803 3.001574 2.718598 1.483884 2.218139 12 H 2.947338 2.969945 3.108286 2.149795 2.835325 13 H 2.818292 3.367265 2.519382 2.139842 3.043712 14 H 3.492970 3.969381 3.716281 2.143188 2.440957 15 C 2.525816 3.456637 2.762656 3.060088 3.204696 16 H 2.804851 3.802487 3.186214 2.769481 2.665788 17 H 2.733133 3.718257 2.520824 3.339807 3.760325 18 H 3.472283 4.277838 3.729141 4.078412 4.081305 19 O 2.296099 2.481739 2.444047 3.684094 4.118795 20 O 3.607585 3.830338 3.784389 4.867749 5.114419 21 H 3.997066 3.974836 4.305243 5.274495 5.455902 11 12 13 14 15 11 C 0.000000 12 H 1.099346 0.000000 13 H 1.094251 1.753132 0.000000 14 H 1.089429 1.761845 1.769768 0.000000 15 C 4.285965 5.074554 4.322215 4.840829 0.000000 16 H 3.946046 4.851876 4.101796 4.274307 1.090024 17 H 4.286001 5.101676 4.044174 4.899464 1.090099 18 H 5.356983 6.129299 5.408815 5.876423 1.088439 19 O 4.846986 5.182313 4.892668 5.747045 2.429358 20 O 6.131738 6.542654 6.181490 6.955351 2.818558 21 H 6.564363 6.853661 6.717682 7.406220 3.585216 16 17 18 19 20 16 H 0.000000 17 H 1.769554 0.000000 18 H 1.770901 1.770050 0.000000 19 O 3.371071 2.656656 2.725021 0.000000 20 O 3.826890 3.153198 2.525827 1.423765 0.000000 21 H 4.513303 4.032765 3.303029 1.869308 0.962588 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.769191 1.369342 -1.702053 2 6 0 -0.804417 1.461100 -0.615439 3 1 0 -0.076899 2.212373 -0.310012 4 1 0 -1.789295 1.820568 -0.319112 5 6 0 -0.505911 0.120773 0.043520 6 6 0 0.829497 -0.466355 -0.429851 7 1 0 0.777370 -0.571223 -1.524686 8 1 0 0.906174 -1.487129 -0.041993 9 6 0 2.036547 0.307346 -0.040792 10 1 0 1.980811 1.386613 0.015764 11 6 0 3.371308 -0.340920 -0.032073 12 1 0 3.708602 -0.594236 -1.047270 13 1 0 3.352303 -1.282387 0.525299 14 1 0 4.131951 0.302150 0.409221 15 6 0 -0.568936 0.211699 1.561222 16 1 0 0.182504 0.912213 1.925597 17 1 0 -0.375762 -0.765097 2.004922 18 1 0 -1.551040 0.552865 1.883367 19 8 0 -1.429033 -0.880004 -0.431313 20 8 0 -2.757240 -0.537947 -0.049251 21 1 0 -3.135873 -0.274300 -0.894060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0419834 1.0411800 1.0227309 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 408.5278743118 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 408.5148845858 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p16-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999575 0.029130 0.000540 -0.000254 Ang= 3.34 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) = -386.794599421 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0061 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000023502 0.000009873 0.000209953 2 6 -0.000001216 0.000286176 0.000003094 3 1 -0.000091175 -0.000186976 -0.000102851 4 1 0.000195260 -0.000188220 -0.000121452 5 6 -0.000440214 -0.000036709 -0.000072130 6 6 -0.000105850 -0.000326868 -0.000231951 7 1 0.000157042 0.000015839 0.000248669 8 1 -0.000007352 0.000200038 0.000026595 9 6 0.000148951 0.000121639 -0.000152215 10 1 -0.000042441 -0.000113688 0.000035582 11 6 0.000229507 -0.000015035 0.000021687 12 1 -0.000145201 0.000061254 0.000188162 13 1 -0.000004395 0.000184911 -0.000085353 14 1 -0.000131696 -0.000175783 -0.000094275 15 6 -0.000000141 -0.000207807 0.000087424 16 1 -0.000162263 -0.000106954 0.000001200 17 1 -0.000011885 0.000228873 -0.000074246 18 1 0.000213310 0.000020329 0.000017568 19 8 0.000261489 0.000219918 0.000109747 20 8 -0.000381909 0.000258548 -0.000753740 21 1 0.000343679 -0.000249358 0.000738533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000753740 RMS 0.000213997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851703 RMS 0.000127136 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= -1.09D-05 DEPred=-7.68D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 8.4853D-01 5.0819D-01 Trust test= 1.42D+00 RLast= 1.69D-01 DXMaxT set to 5.08D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00348 0.00368 0.00438 0.00730 Eigenvalues --- 0.00853 0.00915 0.00980 0.03850 0.04367 Eigenvalues --- 0.05444 0.05579 0.05618 0.05677 0.05732 Eigenvalues --- 0.06711 0.07074 0.07143 0.07258 0.09968 Eigenvalues --- 0.13398 0.15551 0.15711 0.15987 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16041 0.16056 Eigenvalues --- 0.16162 0.16609 0.17069 0.17346 0.21825 Eigenvalues --- 0.23187 0.26449 0.29216 0.29493 0.31089 Eigenvalues --- 0.32952 0.32969 0.33158 0.33736 0.33756 Eigenvalues --- 0.34048 0.34083 0.34149 0.34201 0.34316 Eigenvalues --- 0.34343 0.34606 0.35067 0.35701 0.40537 Eigenvalues --- 0.44058 0.70145 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.20721435D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50817 -0.77319 -0.60234 0.64125 0.22611 Iteration 1 RMS(Cart)= 0.01144440 RMS(Int)= 0.00007097 Iteration 2 RMS(Cart)= 0.00010037 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06179 -0.00021 -0.00029 -0.00012 -0.00041 2.06137 R2 2.05883 -0.00022 -0.00023 -0.00024 -0.00047 2.05836 R3 2.05886 -0.00027 -0.00040 -0.00006 -0.00047 2.05839 R4 2.87823 -0.00008 0.00002 -0.00030 -0.00028 2.87794 R5 2.89820 0.00012 -0.00040 0.00009 -0.00031 2.89789 R6 2.87565 0.00003 0.00011 -0.00023 -0.00012 2.87553 R7 2.72486 -0.00033 -0.00009 -0.00045 -0.00054 2.72432 R8 2.08074 -0.00026 -0.00023 -0.00026 -0.00049 2.08025 R9 2.06862 -0.00018 0.00002 -0.00003 -0.00001 2.06861 R10 2.80734 0.00005 -0.00033 0.00024 -0.00009 2.80725 R11 2.04503 -0.00011 -0.00033 -0.00011 -0.00044 2.04459 R12 2.80413 -0.00007 -0.00027 0.00004 -0.00024 2.80390 R13 2.07746 -0.00023 -0.00041 -0.00022 -0.00064 2.07683 R14 2.06783 -0.00020 0.00000 -0.00001 -0.00001 2.06782 R15 2.05872 -0.00023 -0.00045 -0.00024 -0.00069 2.05803 R16 2.05985 -0.00018 -0.00036 -0.00001 -0.00037 2.05947 R17 2.05999 -0.00024 -0.00028 -0.00021 -0.00049 2.05950 R18 2.05685 -0.00018 -0.00028 -0.00008 -0.00035 2.05650 R19 2.69053 0.00003 -0.00074 0.00032 -0.00042 2.69010 R20 1.81903 -0.00085 -0.00070 -0.00032 -0.00102 1.81800 A1 1.89192 0.00000 -0.00035 0.00006 -0.00029 1.89163 A2 1.90478 0.00000 -0.00003 -0.00007 -0.00010 1.90468 A3 1.92895 0.00001 -0.00015 -0.00024 -0.00040 1.92856 A4 1.87536 0.00010 0.00020 0.00062 0.00082 1.87618 A5 1.93335 -0.00002 0.00006 0.00001 0.00006 1.93341 A6 1.92820 -0.00009 0.00027 -0.00034 -0.00007 1.92813 A7 1.95412 -0.00002 -0.00048 0.00040 -0.00007 1.95405 A8 1.95067 0.00008 0.00032 0.00005 0.00037 1.95103 A9 1.92072 -0.00003 0.00013 -0.00049 -0.00035 1.92037 A10 1.94634 -0.00005 0.00046 -0.00046 0.00000 1.94634 A11 1.76206 0.00002 -0.00013 0.00028 0.00015 1.76221 A12 1.92132 0.00001 -0.00036 0.00023 -0.00013 1.92119 A13 1.87774 0.00011 0.00070 0.00046 0.00115 1.87889 A14 1.88453 -0.00002 0.00010 -0.00007 0.00003 1.88456 A15 2.01226 0.00002 0.00046 0.00016 0.00061 2.01288 A16 1.84088 0.00002 -0.00068 0.00013 -0.00056 1.84032 A17 1.92674 -0.00013 -0.00044 -0.00054 -0.00098 1.92576 A18 1.91341 0.00001 -0.00022 -0.00011 -0.00033 1.91308 A19 2.08431 -0.00002 0.00087 0.00059 0.00145 2.08577 A20 2.10003 -0.00004 -0.00086 -0.00065 -0.00152 2.09851 A21 2.07341 0.00005 0.00095 0.00057 0.00152 2.07492 A22 1.95112 -0.00013 -0.00028 -0.00053 -0.00081 1.95031 A23 1.94254 -0.00001 -0.00022 0.00008 -0.00015 1.94240 A24 1.95254 0.00010 0.00050 0.00029 0.00079 1.95333 A25 1.85194 0.00004 -0.00053 -0.00008 -0.00061 1.85133 A26 1.87115 0.00003 0.00071 0.00044 0.00115 1.87230 A27 1.88984 -0.00003 -0.00021 -0.00019 -0.00039 1.88945 A28 1.92117 0.00007 0.00050 0.00023 0.00073 1.92189 A29 1.92311 -0.00001 0.00024 -0.00028 -0.00003 1.92307 A30 1.92974 0.00010 -0.00029 0.00031 0.00002 1.92976 A31 1.89403 -0.00004 -0.00021 -0.00002 -0.00024 1.89380 A32 1.89827 -0.00011 -0.00023 -0.00050 -0.00074 1.89754 A33 1.89684 -0.00001 -0.00001 0.00025 0.00024 1.89708 A34 1.91997 0.00003 0.00046 -0.00034 0.00012 1.92009 A35 1.76934 -0.00001 0.00040 0.00008 0.00048 1.76982 D1 0.95906 0.00002 0.00306 -0.00084 0.00221 0.96127 D2 -3.12617 -0.00001 0.00355 -0.00111 0.00244 -3.12373 D3 -0.98576 0.00003 0.00340 -0.00112 0.00228 -0.98349 D4 -1.13815 0.00002 0.00356 -0.00076 0.00279 -1.13535 D5 1.05981 -0.00001 0.00405 -0.00103 0.00302 1.06283 D6 -3.08297 0.00003 0.00390 -0.00104 0.00286 -3.08011 D7 3.06901 -0.00003 0.00310 -0.00132 0.00178 3.07079 D8 -1.01622 -0.00006 0.00359 -0.00158 0.00201 -1.01421 D9 1.12419 -0.00002 0.00344 -0.00160 0.00184 1.12603 D10 -1.01207 0.00004 -0.00174 -0.00016 -0.00190 -1.01397 D11 -2.99121 -0.00002 -0.00134 -0.00050 -0.00184 -2.99305 D12 1.14602 -0.00003 -0.00146 -0.00040 -0.00186 1.14416 D13 3.07080 0.00001 -0.00216 -0.00017 -0.00233 3.06847 D14 1.09166 -0.00006 -0.00176 -0.00051 -0.00227 1.08939 D15 -1.05430 -0.00007 -0.00187 -0.00041 -0.00229 -1.05658 D16 1.03066 0.00001 -0.00187 -0.00040 -0.00226 1.02839 D17 -0.94849 -0.00005 -0.00146 -0.00073 -0.00220 -0.95069 D18 -3.09444 -0.00007 -0.00158 -0.00064 -0.00222 -3.09666 D19 -1.07746 0.00001 0.00352 -0.00171 0.00181 -1.07566 D20 3.11747 0.00003 0.00332 -0.00165 0.00167 3.11913 D21 1.02027 -0.00002 0.00336 -0.00199 0.00138 1.02164 D22 1.12475 0.00000 0.00350 -0.00150 0.00199 1.12675 D23 -0.96350 0.00001 0.00329 -0.00144 0.00185 -0.96165 D24 -3.06070 -0.00003 0.00334 -0.00178 0.00156 -3.05914 D25 3.06565 -0.00001 0.00338 -0.00128 0.00210 3.06775 D26 0.97740 0.00000 0.00318 -0.00122 0.00196 0.97936 D27 -1.11980 -0.00004 0.00323 -0.00156 0.00167 -1.11813 D28 -1.10629 -0.00002 0.00104 0.00221 0.00326 -1.10303 D29 3.10978 0.00001 0.00160 0.00181 0.00341 3.11320 D30 1.05132 0.00006 0.00129 0.00210 0.00339 1.05471 D31 -0.59390 0.00001 0.01751 0.00968 0.02719 -0.56671 D32 2.79094 0.00001 0.01289 0.00716 0.02005 2.81099 D33 1.53812 0.00006 0.01842 0.00997 0.02839 1.56651 D34 -1.36022 0.00006 0.01381 0.00745 0.02126 -1.33896 D35 -2.72443 0.00002 0.01721 0.00975 0.02696 -2.69747 D36 0.66041 0.00001 0.01260 0.00723 0.01983 0.68024 D37 1.18719 -0.00002 -0.01425 -0.00514 -0.01938 1.16781 D38 -0.88036 0.00002 -0.01325 -0.00473 -0.01798 -0.89834 D39 -2.99717 -0.00001 -0.01318 -0.00475 -0.01792 -3.01509 D40 -1.71265 -0.00002 -0.01882 -0.00765 -0.02647 -1.73912 D41 2.50298 0.00002 -0.01782 -0.00724 -0.02507 2.47791 D42 0.38617 0.00000 -0.01775 -0.00726 -0.02501 0.36116 D43 1.88335 -0.00004 -0.01021 0.00641 -0.00379 1.87955 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.057281 0.001800 NO RMS Displacement 0.011445 0.001200 NO Predicted change in Energy=-2.289900D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.762341 1.437759 -1.633722 2 6 0 -0.802780 1.477229 -0.544354 3 1 0 -0.077898 2.213786 -0.200167 4 1 0 -1.789625 1.820020 -0.235961 5 6 0 -0.504845 0.107228 0.050359 6 6 0 0.835126 -0.452639 -0.442221 7 1 0 0.790846 -0.506370 -1.540839 8 1 0 0.913075 -1.490342 -0.102547 9 6 0 2.037751 0.305012 -0.010410 10 1 0 1.973279 1.376947 0.121545 11 6 0 3.376742 -0.333033 -0.049701 12 1 0 3.700784 -0.536364 -1.079980 13 1 0 3.371322 -1.299934 0.462588 14 1 0 4.139134 0.293168 0.411486 15 6 0 -0.578181 0.123227 1.570172 16 1 0 0.167185 0.807995 1.974207 17 1 0 -0.383482 -0.873133 1.966549 18 1 0 -1.563646 0.444207 1.902018 19 8 0 -1.422038 -0.870935 -0.479074 20 8 0 -2.753947 -0.548787 -0.093452 21 1 0 -3.124570 -0.242949 -0.926900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090832 0.000000 3 H 1.767982 1.089236 0.000000 4 H 1.776280 1.089254 1.756799 0.000000 5 C 2.161653 1.522941 2.163939 2.160160 0.000000 6 C 2.746848 2.533290 2.828785 3.478051 1.533495 7 H 2.490111 2.732634 3.154579 3.711283 2.141781 8 H 3.704766 3.456274 3.835639 4.275615 2.141520 9 C 3.429107 3.118944 2.855766 4.122491 2.551001 10 H 3.250888 2.856568 2.238554 3.805728 2.785381 11 C 4.772508 4.581499 4.294585 5.600149 3.907756 12 H 4.911545 4.962211 4.755611 6.034029 4.402180 13 H 5.382996 5.113677 4.968158 6.071034 4.144237 14 H 5.432994 5.170894 4.673998 6.156350 4.661708 15 C 3.467974 2.520910 2.784748 2.758408 1.521665 16 H 3.778594 2.780622 2.600811 3.120599 2.154969 17 H 4.294846 3.464772 3.783796 3.752514 2.155834 18 H 3.759081 2.762388 3.123787 2.552427 2.159458 19 O 2.664296 2.429323 3.376389 2.726804 1.441647 20 O 3.207069 2.848702 3.847654 2.561537 2.347232 21 H 2.984041 2.914800 3.980690 2.552511 2.817910 6 7 8 9 10 6 C 0.000000 7 H 1.100822 0.000000 8 H 1.094661 1.746947 0.000000 9 C 1.485531 2.134321 2.120538 0.000000 10 H 2.227242 2.776428 3.065223 1.081949 0.000000 11 C 2.574527 2.990050 2.722465 1.483759 2.218798 12 H 2.936961 2.946359 3.104315 2.148853 2.844063 13 H 2.822920 3.361892 2.529547 2.139623 3.039165 14 H 3.493067 3.957508 3.721908 2.143349 2.439174 15 C 2.525625 3.456734 2.761419 3.061762 3.190655 16 H 2.806148 3.804216 3.186159 2.773214 2.649158 17 H 2.732031 3.716898 2.518564 3.340473 3.744492 18 H 3.471872 4.277907 3.727587 4.080052 4.068160 19 O 2.295892 2.481351 2.445034 3.684106 4.116053 20 O 3.607261 3.829136 3.785982 4.867879 5.108947 21 H 3.994756 3.972001 4.305592 5.271601 5.450813 11 12 13 14 15 11 C 0.000000 12 H 1.099010 0.000000 13 H 1.094243 1.752455 0.000000 14 H 1.089065 1.762029 1.769216 0.000000 15 C 4.298090 5.076210 4.341739 4.860503 0.000000 16 H 3.962247 4.860214 4.122481 4.299247 1.089827 17 H 4.300727 5.106464 4.067261 4.922655 1.089842 18 H 5.368495 6.129279 5.428434 5.896287 1.088252 19 O 4.847885 5.168784 4.903780 5.751075 2.428963 20 O 6.134640 6.529697 6.196153 6.962645 2.820143 21 H 6.560842 6.833373 6.726403 7.405410 3.585184 16 17 18 19 20 16 H 0.000000 17 H 1.769034 0.000000 18 H 1.770121 1.769841 0.000000 19 O 3.370908 2.657005 2.723830 0.000000 20 O 3.827412 3.157199 2.526807 1.423540 0.000000 21 H 4.511824 4.035188 3.303247 1.869099 0.962047 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.764035 1.311762 -1.743392 2 6 0 -0.801411 1.439503 -0.660710 3 1 0 -0.073222 2.199022 -0.379096 4 1 0 -1.786306 1.809554 -0.378717 5 6 0 -0.506314 0.121173 0.042335 6 6 0 0.830503 -0.481379 -0.406504 7 1 0 0.783090 -0.623793 -1.497045 8 1 0 0.906005 -1.488413 0.015949 9 6 0 2.036736 0.304616 -0.040420 10 1 0 1.976092 1.383934 0.004398 11 6 0 3.373542 -0.339126 -0.031125 12 1 0 3.694147 -0.626380 -1.042322 13 1 0 3.366369 -1.261318 0.557838 14 1 0 4.139198 0.319750 0.375956 15 6 0 -0.575504 0.260509 1.556027 16 1 0 0.173162 0.973187 1.901440 17 1 0 -0.382966 -0.701126 2.031363 18 1 0 -1.559027 0.610715 1.863159 19 8 0 -1.428095 -0.893502 -0.403873 20 8 0 -2.757910 -0.536581 -0.042397 21 1 0 -3.129784 -0.297999 -0.896985 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0451699 1.0406207 1.0223578 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 408.5572119789 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 408.5442188964 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.84D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p16-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 0.015221 0.000444 -0.000001 Ang= 1.75 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) = -386.794604502 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0061 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000010090 0.000012906 0.000054373 2 6 0.000045629 0.000203018 0.000006177 3 1 -0.000037146 -0.000057139 -0.000042441 4 1 0.000083771 -0.000101529 -0.000056126 5 6 -0.000279586 -0.000011219 -0.000101506 6 6 -0.000077726 -0.000198009 -0.000085926 7 1 0.000074519 0.000008391 0.000097337 8 1 -0.000005331 0.000071549 0.000028504 9 6 0.000079249 0.000110521 -0.000066077 10 1 -0.000018797 -0.000038770 0.000026821 11 6 0.000097644 -0.000037752 -0.000002492 12 1 -0.000045193 0.000040361 0.000052931 13 1 -0.000001508 0.000060677 -0.000032137 14 1 -0.000035650 -0.000064621 -0.000015679 15 6 0.000005201 -0.000120064 0.000043107 16 1 -0.000048349 -0.000026319 0.000012688 17 1 -0.000007613 0.000072386 -0.000016314 18 1 0.000070073 0.000028301 0.000035884 19 8 0.000227323 0.000066617 -0.000008716 20 8 -0.000265908 0.000079680 -0.000177323 21 1 0.000149488 -0.000098985 0.000246917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279586 RMS 0.000095860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000303112 RMS 0.000052953 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= -5.08D-06 DEPred=-2.29D-06 R= 2.22D+00 TightC=F SS= 1.41D+00 RLast= 8.18D-02 DXNew= 8.5467D-01 2.4527D-01 Trust test= 2.22D+00 RLast= 8.18D-02 DXMaxT set to 5.08D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00033 0.00322 0.00353 0.00442 0.00726 Eigenvalues --- 0.00844 0.00909 0.01098 0.03846 0.04353 Eigenvalues --- 0.05407 0.05586 0.05617 0.05650 0.05674 Eigenvalues --- 0.06739 0.07069 0.07227 0.07299 0.09865 Eigenvalues --- 0.13278 0.15613 0.15790 0.15902 0.15990 Eigenvalues --- 0.16000 0.16000 0.16011 0.16016 0.16060 Eigenvalues --- 0.16184 0.16350 0.17092 0.17235 0.21790 Eigenvalues --- 0.23178 0.26355 0.29299 0.29486 0.31222 Eigenvalues --- 0.32900 0.32956 0.33020 0.33685 0.33757 Eigenvalues --- 0.34068 0.34135 0.34184 0.34236 0.34263 Eigenvalues --- 0.34340 0.34643 0.35055 0.35923 0.38457 Eigenvalues --- 0.45094 0.54888 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.91615368D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38866 -0.08114 -1.00794 0.57463 0.12579 Iteration 1 RMS(Cart)= 0.00959036 RMS(Int)= 0.00005294 Iteration 2 RMS(Cart)= 0.00007670 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 2.06137 -0.00005 -0.00026 0.00007 -0.00019 2.06118 R2 2.05836 -0.00008 -0.00029 0.00002 -0.00027 2.05809 R3 2.05839 -0.00012 -0.00032 -0.00005 -0.00037 2.05802 R4 2.87794 0.00005 -0.00005 0.00006 0.00001 2.87795 R5 2.89789 0.00008 -0.00037 0.00020 -0.00018 2.89771 R6 2.87553 0.00007 -0.00003 0.00013 0.00010 2.87563 R7 2.72432 -0.00013 -0.00026 -0.00012 -0.00038 2.72394 R8 2.08025 -0.00010 -0.00028 -0.00006 -0.00034 2.07991 R9 2.06861 -0.00006 0.00002 0.00007 0.00008 2.06869 R10 2.80725 0.00008 -0.00012 0.00024 0.00012 2.80737 R11 2.04459 -0.00003 -0.00029 -0.00001 -0.00030 2.04429 R12 2.80390 0.00002 -0.00017 0.00014 -0.00003 2.80387 R13 2.07683 -0.00007 -0.00039 0.00000 -0.00039 2.07644 R14 2.06782 -0.00007 0.00000 0.00009 0.00009 2.06791 R15 2.05803 -0.00007 -0.00044 0.00002 -0.00042 2.05761 R16 2.05947 -0.00004 -0.00023 0.00005 -0.00018 2.05929 R17 2.05950 -0.00007 -0.00031 0.00005 -0.00026 2.05924 R18 2.05650 -0.00004 -0.00024 0.00010 -0.00014 2.05636 R19 2.69010 0.00012 -0.00057 0.00077 0.00020 2.69030 R20 1.81800 -0.00030 -0.00063 0.00001 -0.00062 1.81738 A1 1.89163 -0.00001 -0.00024 0.00002 -0.00022 1.89141 A2 1.90468 0.00000 -0.00004 -0.00010 -0.00015 1.90453 A3 1.92856 0.00002 -0.00023 0.00000 -0.00024 1.92832 A4 1.87618 0.00005 0.00035 0.00043 0.00078 1.87696 A5 1.93341 0.00002 0.00012 0.00008 0.00020 1.93361 A6 1.92813 -0.00007 0.00006 -0.00040 -0.00035 1.92778 A7 1.95405 -0.00001 -0.00015 -0.00003 -0.00018 1.95387 A8 1.95103 0.00004 0.00030 0.00008 0.00038 1.95141 A9 1.92037 0.00003 0.00006 0.00027 0.00033 1.92069 A10 1.94634 -0.00003 0.00000 -0.00026 -0.00025 1.94608 A11 1.76221 -0.00001 -0.00022 0.00018 -0.00004 1.76216 A12 1.92119 -0.00001 -0.00004 -0.00023 -0.00027 1.92092 A13 1.87889 0.00004 0.00067 0.00024 0.00091 1.87980 A14 1.88456 -0.00001 0.00005 -0.00002 0.00003 1.88460 A15 2.01288 0.00002 0.00038 0.00009 0.00047 2.01334 A16 1.84032 0.00002 -0.00044 0.00009 -0.00035 1.83997 A17 1.92576 -0.00006 -0.00049 -0.00037 -0.00086 1.92490 A18 1.91308 0.00000 -0.00022 -0.00002 -0.00024 1.91283 A19 2.08577 0.00001 0.00092 0.00044 0.00135 2.08712 A20 2.09851 -0.00004 -0.00098 -0.00036 -0.00135 2.09715 A21 2.07492 0.00003 0.00095 0.00039 0.00134 2.07626 A22 1.95031 -0.00006 -0.00045 -0.00020 -0.00065 1.94965 A23 1.94240 0.00000 -0.00011 0.00004 -0.00007 1.94233 A24 1.95333 0.00004 0.00048 0.00010 0.00059 1.95391 A25 1.85133 0.00002 -0.00043 0.00003 -0.00040 1.85093 A26 1.87230 0.00001 0.00072 0.00019 0.00091 1.87322 A27 1.88945 -0.00002 -0.00023 -0.00015 -0.00039 1.88907 A28 1.92189 0.00002 0.00052 -0.00004 0.00048 1.92237 A29 1.92307 0.00000 0.00004 -0.00004 0.00001 1.92308 A30 1.92976 0.00007 -0.00013 0.00035 0.00023 1.92999 A31 1.89380 -0.00002 -0.00017 -0.00002 -0.00018 1.89361 A32 1.89754 -0.00006 -0.00039 -0.00033 -0.00072 1.89681 A33 1.89708 -0.00002 0.00011 0.00007 0.00017 1.89725 A34 1.92009 0.00007 0.00011 0.00010 0.00021 1.92030 A35 1.76982 -0.00006 0.00022 -0.00045 -0.00023 1.76958 D1 0.96127 0.00001 0.00178 -0.00083 0.00095 0.96222 D2 -3.12373 -0.00001 0.00190 -0.00113 0.00077 -3.12296 D3 -0.98349 0.00002 0.00210 -0.00118 0.00091 -0.98257 D4 -1.13535 0.00001 0.00216 -0.00090 0.00126 -1.13410 D5 1.06283 -0.00002 0.00228 -0.00121 0.00107 1.06390 D6 -3.08011 0.00001 0.00247 -0.00126 0.00122 -3.07889 D7 3.07079 -0.00002 0.00161 -0.00123 0.00038 3.07117 D8 -1.01421 -0.00004 0.00173 -0.00153 0.00020 -1.01401 D9 1.12603 -0.00001 0.00192 -0.00158 0.00034 1.12638 D10 -1.01397 0.00001 -0.00003 -0.00099 -0.00102 -1.01499 D11 -2.99305 -0.00002 0.00012 -0.00120 -0.00108 -2.99413 D12 1.14416 -0.00002 0.00011 -0.00122 -0.00111 1.14305 D13 3.06847 0.00000 -0.00031 -0.00087 -0.00118 3.06729 D14 1.08939 -0.00003 -0.00016 -0.00108 -0.00124 1.08815 D15 -1.05658 -0.00004 -0.00017 -0.00110 -0.00127 -1.05785 D16 1.02839 0.00003 -0.00015 -0.00059 -0.00074 1.02765 D17 -0.95069 0.00000 0.00001 -0.00081 -0.00080 -0.95148 D18 -3.09666 0.00000 0.00000 -0.00083 -0.00083 -3.09749 D19 -1.07566 0.00002 0.00185 -0.00146 0.00039 -1.07527 D20 3.11913 0.00003 0.00170 -0.00139 0.00031 3.11944 D21 1.02164 0.00000 0.00162 -0.00168 -0.00006 1.02158 D22 1.12675 0.00001 0.00189 -0.00165 0.00024 1.12699 D23 -0.96165 0.00001 0.00174 -0.00158 0.00016 -0.96149 D24 -3.05914 -0.00001 0.00166 -0.00186 -0.00020 -3.05934 D25 3.06775 -0.00003 0.00160 -0.00170 -0.00010 3.06765 D26 0.97936 -0.00003 0.00145 -0.00163 -0.00018 0.97918 D27 -1.11813 -0.00005 0.00137 -0.00192 -0.00055 -1.11868 D28 -1.10303 -0.00005 0.00108 -0.00270 -0.00162 -1.10465 D29 3.11320 -0.00004 0.00134 -0.00287 -0.00153 3.11166 D30 1.05471 0.00001 0.00147 -0.00258 -0.00111 1.05360 D31 -0.56671 0.00002 0.01712 0.00781 0.02493 -0.54178 D32 2.81099 0.00001 0.01269 0.00548 0.01818 2.82917 D33 1.56651 0.00004 0.01791 0.00790 0.02581 1.59232 D34 -1.33896 0.00003 0.01348 0.00557 0.01905 -1.31991 D35 -2.69747 0.00002 0.01696 0.00779 0.02475 -2.67272 D36 0.68024 0.00001 0.01253 0.00546 0.01799 0.69823 D37 1.16781 0.00001 -0.01279 -0.00110 -0.01390 1.15391 D38 -0.89834 0.00002 -0.01188 -0.00103 -0.01291 -0.91125 D39 -3.01509 0.00001 -0.01185 -0.00093 -0.01278 -3.02787 D40 -1.73912 0.00000 -0.01719 -0.00342 -0.02062 -1.75974 D41 2.47791 0.00001 -0.01628 -0.00335 -0.01963 2.45828 D42 0.36116 0.00001 -0.01624 -0.00325 -0.01950 0.34167 D43 1.87955 -0.00001 -0.00267 0.00120 -0.00147 1.87808 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.054064 0.001800 NO RMS Displacement 0.009591 0.001200 NO Predicted change in Energy=-1.838043D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.756143 1.435049 -1.635068 2 6 0 -0.799536 1.476559 -0.545990 3 1 0 -0.074472 2.212539 -0.201401 4 1 0 -1.786793 1.820717 -0.241153 5 6 0 -0.505324 0.107046 0.051703 6 6 0 0.835705 -0.454804 -0.435416 7 1 0 0.795764 -0.511297 -1.533880 8 1 0 0.911929 -1.491832 -0.093158 9 6 0 2.037953 0.302618 -0.001940 10 1 0 1.969658 1.371482 0.150155 11 6 0 3.378493 -0.330825 -0.058450 12 1 0 3.689293 -0.532733 -1.092860 13 1 0 3.382641 -1.298224 0.453007 14 1 0 4.144689 0.296929 0.393708 15 6 0 -0.583699 0.124766 1.571300 16 1 0 0.160663 0.809185 1.977512 17 1 0 -0.391251 -0.871208 1.969363 18 1 0 -1.569715 0.447310 1.899734 19 8 0 -1.421453 -0.870985 -0.479264 20 8 0 -2.754370 -0.548388 -0.097123 21 1 0 -3.122141 -0.241814 -0.931183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090732 0.000000 3 H 1.767645 1.089095 0.000000 4 H 1.775945 1.089058 1.757028 0.000000 5 C 2.161411 1.522946 2.163977 2.159768 0.000000 6 C 2.746760 2.533062 2.828057 3.477533 1.533401 7 H 2.491369 2.733583 3.154694 3.712012 2.142254 8 H 3.704940 3.456228 3.834980 4.275276 2.141495 9 C 3.428773 3.118569 2.854807 4.121957 2.551349 10 H 3.258995 2.857288 2.238177 3.803400 2.781012 11 C 4.764373 4.578237 4.290932 5.598454 3.909974 12 H 4.891631 4.948323 4.743116 6.020934 4.394786 13 H 5.381484 5.117423 4.970446 6.077228 4.153564 14 H 5.424888 5.169132 4.671728 6.156904 4.666438 15 C 3.468050 2.521279 2.785781 2.758382 1.521720 16 H 3.779282 2.781265 2.602374 3.120618 2.155290 17 H 4.294635 3.464926 3.784450 3.752383 2.155786 18 H 3.759302 2.762987 3.125148 2.552796 2.159612 19 O 2.663890 2.429443 3.376342 2.726799 1.441445 20 O 3.208147 2.850134 3.849083 2.563125 2.347328 21 H 2.984169 2.914733 3.980542 2.552123 2.817002 6 7 8 9 10 6 C 0.000000 7 H 1.100640 0.000000 8 H 1.094705 1.746603 0.000000 9 C 1.485594 2.133620 2.120448 0.000000 10 H 2.228018 2.785473 3.062117 1.081790 0.000000 11 C 2.573566 2.979925 2.726367 1.483742 2.219500 12 H 2.929380 2.927024 3.103711 2.148218 2.851012 13 H 2.826223 3.355430 2.537754 2.139593 3.035716 14 H 3.493125 3.947674 3.726586 2.143573 2.438185 15 C 2.525375 3.456825 2.760564 3.062641 3.177040 16 H 2.806345 3.804852 3.185397 2.774717 2.632085 17 H 2.731626 3.716349 2.517429 3.341397 3.730022 18 H 3.471712 4.278331 3.726989 4.080756 4.054908 19 O 2.295625 2.481459 2.445241 3.684111 4.113935 20 O 3.607193 3.830025 3.785743 4.868226 5.105240 21 H 3.994458 3.973140 4.305642 5.271287 5.449626 11 12 13 14 15 11 C 0.000000 12 H 1.098803 0.000000 13 H 1.094289 1.752061 0.000000 14 H 1.088843 1.762274 1.768827 0.000000 15 C 4.308435 5.078239 4.359739 4.875861 0.000000 16 H 3.974819 4.866123 4.140824 4.317789 1.089730 17 H 4.314511 5.112984 4.089490 4.941860 1.089704 18 H 5.378172 6.129703 5.446626 5.911442 1.088178 19 O 4.848540 5.158550 4.912329 5.753959 2.428614 20 O 6.136842 6.520162 6.207076 6.967961 2.819323 21 H 6.559559 6.819560 6.733808 7.406240 3.583363 16 17 18 19 20 16 H 0.000000 17 H 1.768727 0.000000 18 H 1.769523 1.769778 0.000000 19 O 3.370728 2.656519 2.723878 0.000000 20 O 3.826817 3.155774 2.526313 1.423646 0.000000 21 H 4.510200 4.033245 3.301364 1.868803 0.961717 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.756683 1.269657 -1.774027 2 6 0 -0.797639 1.423634 -0.694996 3 1 0 -0.069363 2.188678 -0.429573 4 1 0 -1.783081 1.800987 -0.425630 5 6 0 -0.506805 0.122167 0.040505 6 6 0 0.831284 -0.491813 -0.388289 7 1 0 0.788836 -0.661366 -1.474963 8 1 0 0.904719 -1.488192 0.059166 9 6 0 2.037000 0.302030 -0.037504 10 1 0 1.972644 1.381127 0.003441 11 6 0 3.375266 -0.338662 -0.030596 12 1 0 3.683199 -0.647489 -1.039145 13 1 0 3.377217 -1.248043 0.578084 14 1 0 4.144535 0.329702 0.352931 15 6 0 -0.581916 0.297094 1.550270 16 1 0 0.165614 1.017150 1.882279 17 1 0 -0.392001 -0.653100 2.048786 18 1 0 -1.566140 0.655381 1.845336 19 8 0 -1.427357 -0.902203 -0.384951 20 8 0 -2.758365 -0.537070 -0.035864 21 1 0 -3.126854 -0.317005 -0.896495 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0458595 1.0401966 1.0219353 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 408.5519253213 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 408.5389297498 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p16-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.011213 0.000468 0.000063 Ang= 1.29 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) = -386.794606041 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0061 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003047 0.000007146 -0.000014164 2 6 0.000024213 0.000035884 -0.000021176 3 1 -0.000017231 0.000011610 0.000007357 4 1 -0.000021447 -0.000005238 -0.000003293 5 6 -0.000090330 -0.000057238 -0.000015976 6 6 -0.000028880 -0.000052677 0.000018559 7 1 0.000016516 -0.000013585 -0.000000072 8 1 -0.000005734 -0.000007029 0.000019433 9 6 0.000020258 0.000056422 -0.000026350 10 1 0.000003399 -0.000001784 0.000014836 11 6 -0.000008088 -0.000037657 -0.000018083 12 1 0.000019558 0.000030872 -0.000013975 13 1 -0.000003053 -0.000005887 -0.000007960 14 1 0.000018032 0.000003970 0.000023291 15 6 0.000006356 -0.000003884 0.000028641 16 1 0.000017327 0.000009504 0.000005449 17 1 -0.000009213 -0.000009031 0.000005322 18 1 0.000004234 0.000008653 0.000020903 19 8 0.000118062 0.000015345 -0.000048153 20 8 -0.000054349 0.000015894 0.000059525 21 1 -0.000006585 -0.000001290 -0.000034116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118062 RMS 0.000029669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068553 RMS 0.000019818 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= -1.54D-06 DEPred=-1.84D-06 R= 8.37D-01 TightC=F SS= 1.41D+00 RLast= 6.83D-02 DXNew= 8.5467D-01 2.0500D-01 Trust test= 8.37D-01 RLast= 6.83D-02 DXMaxT set to 5.08D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00272 0.00352 0.00452 0.00734 Eigenvalues --- 0.00794 0.00912 0.01122 0.03841 0.04356 Eigenvalues --- 0.05394 0.05576 0.05612 0.05637 0.05671 Eigenvalues --- 0.06580 0.07066 0.07248 0.07383 0.09861 Eigenvalues --- 0.13230 0.15503 0.15631 0.15775 0.15996 Eigenvalues --- 0.16000 0.16002 0.16016 0.16026 0.16061 Eigenvalues --- 0.16132 0.16222 0.17100 0.17385 0.21749 Eigenvalues --- 0.23184 0.26598 0.29368 0.29490 0.31145 Eigenvalues --- 0.32830 0.32954 0.33035 0.33638 0.33760 Eigenvalues --- 0.34068 0.34137 0.34179 0.34190 0.34279 Eigenvalues --- 0.34356 0.34696 0.35226 0.36624 0.37015 Eigenvalues --- 0.43452 0.56377 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.43920759D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28926 -0.22181 -0.16002 0.16276 -0.07018 Iteration 1 RMS(Cart)= 0.00489949 RMS(Int)= 0.00001137 Iteration 2 RMS(Cart)= 0.00001585 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06118 0.00001 -0.00009 0.00004 -0.00005 2.06114 R2 2.05809 0.00000 -0.00012 0.00001 -0.00011 2.05798 R3 2.05802 0.00002 -0.00014 0.00005 -0.00009 2.05793 R4 2.87795 0.00006 -0.00003 0.00019 0.00016 2.87812 R5 2.89771 0.00004 0.00005 0.00003 0.00008 2.89779 R6 2.87563 0.00006 0.00003 0.00020 0.00023 2.87586 R7 2.72394 -0.00005 -0.00022 -0.00009 -0.00031 2.72362 R8 2.07991 0.00000 -0.00015 0.00001 -0.00014 2.07977 R9 2.06869 0.00001 -0.00004 0.00010 0.00005 2.06875 R10 2.80737 0.00005 0.00008 0.00012 0.00020 2.80757 R11 2.04429 0.00000 -0.00008 -0.00003 -0.00012 2.04417 R12 2.80387 0.00003 -0.00001 0.00008 0.00007 2.80393 R13 2.07644 0.00001 -0.00014 0.00002 -0.00012 2.07632 R14 2.06791 0.00000 -0.00005 0.00006 0.00002 2.06793 R15 2.05761 0.00002 -0.00014 0.00005 -0.00009 2.05753 R16 2.05929 0.00002 -0.00007 0.00005 -0.00002 2.05928 R17 2.05924 0.00001 -0.00012 0.00003 -0.00009 2.05915 R18 2.05636 0.00001 -0.00006 0.00001 -0.00005 2.05631 R19 2.69030 0.00007 0.00008 0.00032 0.00040 2.69070 R20 1.81738 0.00003 -0.00027 0.00007 -0.00020 1.81718 A1 1.89141 -0.00001 -0.00002 0.00002 0.00000 1.89141 A2 1.90453 -0.00001 -0.00007 -0.00011 -0.00018 1.90435 A3 1.92832 0.00001 -0.00006 0.00005 -0.00001 1.92831 A4 1.87696 0.00000 0.00029 -0.00001 0.00028 1.87724 A5 1.93361 0.00002 0.00006 0.00016 0.00021 1.93382 A6 1.92778 -0.00001 -0.00018 -0.00011 -0.00030 1.92748 A7 1.95387 0.00003 -0.00001 0.00008 0.00006 1.95393 A8 1.95141 0.00000 0.00011 0.00010 0.00022 1.95163 A9 1.92069 -0.00001 0.00006 -0.00015 -0.00009 1.92060 A10 1.94608 -0.00002 -0.00017 -0.00002 -0.00019 1.94589 A11 1.76216 -0.00002 0.00002 -0.00030 -0.00028 1.76189 A12 1.92092 0.00003 -0.00002 0.00026 0.00024 1.92116 A13 1.87980 -0.00001 0.00026 0.00006 0.00031 1.88012 A14 1.88460 -0.00001 0.00000 0.00004 0.00004 1.88464 A15 2.01334 0.00003 0.00010 0.00019 0.00029 2.01364 A16 1.83997 0.00000 0.00002 -0.00014 -0.00012 1.83985 A17 1.92490 -0.00001 -0.00033 -0.00014 -0.00047 1.92443 A18 1.91283 -0.00001 -0.00005 -0.00003 -0.00008 1.91276 A19 2.08712 0.00002 0.00026 0.00041 0.00067 2.08779 A20 2.09715 -0.00002 -0.00028 -0.00024 -0.00053 2.09663 A21 2.07626 0.00000 0.00029 0.00020 0.00049 2.07675 A22 1.94965 0.00000 -0.00024 -0.00001 -0.00024 1.94941 A23 1.94233 0.00000 -0.00001 0.00001 0.00000 1.94233 A24 1.95391 0.00000 0.00018 0.00003 0.00021 1.95413 A25 1.85093 0.00001 -0.00004 0.00003 -0.00001 1.85091 A26 1.87322 -0.00001 0.00019 0.00002 0.00021 1.87343 A27 1.88907 0.00000 -0.00009 -0.00009 -0.00017 1.88889 A28 1.92237 -0.00001 0.00009 -0.00001 0.00008 1.92245 A29 1.92308 0.00000 -0.00002 0.00003 0.00001 1.92310 A30 1.92999 0.00003 0.00018 0.00013 0.00030 1.93029 A31 1.89361 0.00000 -0.00006 -0.00001 -0.00008 1.89353 A32 1.89681 -0.00001 -0.00027 -0.00008 -0.00035 1.89646 A33 1.89725 -0.00001 0.00007 -0.00005 0.00002 1.89727 A34 1.92030 -0.00001 0.00007 -0.00020 -0.00013 1.92018 A35 1.76958 -0.00002 -0.00003 -0.00029 -0.00033 1.76926 D1 0.96222 0.00000 -0.00022 -0.00152 -0.00174 0.96049 D2 -3.12296 -0.00001 -0.00037 -0.00141 -0.00178 -3.12474 D3 -0.98257 0.00002 -0.00027 -0.00111 -0.00139 -0.98396 D4 -1.13410 -0.00001 -0.00019 -0.00168 -0.00187 -1.13597 D5 1.06390 -0.00002 -0.00034 -0.00157 -0.00192 1.06199 D6 -3.07889 0.00000 -0.00025 -0.00128 -0.00152 -3.08042 D7 3.07117 -0.00001 -0.00047 -0.00170 -0.00217 3.06901 D8 -1.01401 -0.00002 -0.00062 -0.00159 -0.00221 -1.01622 D9 1.12638 0.00001 -0.00052 -0.00129 -0.00181 1.12456 D10 -1.01499 0.00000 -0.00112 0.00015 -0.00097 -1.01596 D11 -2.99413 0.00001 -0.00127 0.00027 -0.00100 -2.99513 D12 1.14305 0.00000 -0.00128 0.00014 -0.00114 1.14191 D13 3.06729 0.00001 -0.00113 -0.00003 -0.00115 3.06613 D14 1.08815 0.00001 -0.00128 0.00009 -0.00119 1.08696 D15 -1.05785 0.00000 -0.00129 -0.00004 -0.00132 -1.05918 D16 1.02765 -0.00001 -0.00105 -0.00015 -0.00120 1.02645 D17 -0.95148 -0.00001 -0.00120 -0.00004 -0.00124 -0.95272 D18 -3.09749 -0.00001 -0.00121 -0.00016 -0.00137 -3.09886 D19 -1.07527 -0.00001 -0.00048 -0.00119 -0.00167 -1.07694 D20 3.11944 -0.00001 -0.00045 -0.00119 -0.00163 3.11781 D21 1.02158 -0.00001 -0.00064 -0.00123 -0.00187 1.01972 D22 1.12699 0.00000 -0.00055 -0.00103 -0.00158 1.12541 D23 -0.96149 0.00001 -0.00051 -0.00102 -0.00154 -0.96302 D24 -3.05934 0.00000 -0.00071 -0.00106 -0.00177 -3.06111 D25 3.06765 -0.00001 -0.00062 -0.00126 -0.00188 3.06578 D26 0.97918 -0.00001 -0.00059 -0.00125 -0.00184 0.97734 D27 -1.11868 -0.00001 -0.00078 -0.00129 -0.00207 -1.12075 D28 -1.10465 0.00000 -0.00045 0.00051 0.00006 -1.10459 D29 3.11166 -0.00001 -0.00047 0.00065 0.00017 3.11184 D30 1.05360 0.00001 -0.00028 0.00072 0.00044 1.05404 D31 -0.54178 0.00002 0.00522 0.00695 0.01216 -0.52962 D32 2.82917 0.00002 0.00382 0.00510 0.00891 2.83808 D33 1.59232 0.00003 0.00537 0.00705 0.01242 1.60474 D34 -1.31991 0.00002 0.00397 0.00520 0.00917 -1.31074 D35 -2.67272 0.00002 0.00518 0.00678 0.01196 -2.66076 D36 0.69823 0.00001 0.00378 0.00493 0.00871 0.70694 D37 1.15391 0.00003 -0.00212 0.00041 -0.00171 1.15220 D38 -0.91125 0.00002 -0.00191 0.00037 -0.00154 -0.91279 D39 -3.02787 0.00002 -0.00192 0.00046 -0.00146 -3.02933 D40 -1.75974 0.00002 -0.00351 -0.00145 -0.00496 -1.76470 D41 2.45828 0.00001 -0.00330 -0.00149 -0.00479 2.45349 D42 0.34167 0.00001 -0.00331 -0.00141 -0.00471 0.33695 D43 1.87808 0.00002 -0.00035 0.00319 0.00284 1.88092 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.023363 0.001800 NO RMS Displacement 0.004900 0.001200 NO Predicted change in Energy=-6.709630D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.751286 1.433906 -1.635545 2 6 0 -0.798054 1.476169 -0.546661 3 1 0 -0.074315 2.212569 -0.200372 4 1 0 -1.786437 1.820016 -0.245312 5 6 0 -0.505624 0.107000 0.052915 6 6 0 0.835813 -0.456303 -0.431537 7 1 0 0.797492 -0.514991 -1.529867 8 1 0 0.911284 -1.492728 -0.087200 9 6 0 2.038159 0.301379 0.001578 10 1 0 1.968214 1.368778 0.162518 11 6 0 3.379475 -0.329702 -0.063261 12 1 0 3.685706 -0.527203 -1.099817 13 1 0 3.387417 -1.299050 0.444470 14 1 0 4.146773 0.297329 0.387917 15 6 0 -0.586190 0.126020 1.572502 16 1 0 0.159131 0.808985 1.979379 17 1 0 -0.396608 -0.870049 1.971572 18 1 0 -1.571754 0.451238 1.899560 19 8 0 -1.421218 -0.870870 -0.478824 20 8 0 -2.754805 -0.546929 -0.099386 21 1 0 -3.121281 -0.243474 -0.935034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090707 0.000000 3 H 1.767577 1.089036 0.000000 4 H 1.775773 1.089011 1.757122 0.000000 5 C 2.161464 1.523033 2.164163 2.159594 0.000000 6 C 2.746163 2.533224 2.829249 3.477428 1.533446 7 H 2.491602 2.734443 3.157086 3.712012 2.142471 8 H 3.704956 3.456485 3.835810 4.275157 2.141586 9 C 3.426921 3.118461 2.855867 4.122468 2.551715 10 H 3.260821 2.857744 2.239553 3.803596 2.779203 11 C 4.758737 4.576744 4.290758 5.598310 3.911291 12 H 4.880558 4.942022 4.738472 6.015311 4.392977 13 H 5.378138 5.118822 4.973015 6.080554 4.157650 14 H 5.420073 5.168599 4.672453 6.158128 4.668324 15 C 3.468341 2.521634 2.785460 2.759468 1.521839 16 H 3.779823 2.782484 2.603048 3.123567 2.155445 17 H 4.294799 3.465169 3.784673 3.752686 2.155865 18 H 3.759757 2.762805 3.123191 2.553452 2.159914 19 O 2.664358 2.429305 3.376281 2.725579 1.441280 20 O 3.208984 2.849887 3.848383 2.561535 2.347261 21 H 2.986837 2.916401 3.981944 2.552552 2.817897 6 7 8 9 10 6 C 0.000000 7 H 1.100565 0.000000 8 H 1.094733 1.746484 0.000000 9 C 1.485700 2.133316 2.120507 0.000000 10 H 2.228487 2.789864 3.060666 1.081728 0.000000 11 C 2.573299 2.975215 2.728584 1.483778 2.219790 12 H 2.928056 2.920081 3.107258 2.148030 2.852721 13 H 2.826356 3.349696 2.539964 2.139632 3.034953 14 H 3.493125 3.944039 3.728060 2.143719 2.438222 15 C 2.525344 3.456901 2.759960 3.063618 3.171353 16 H 2.805595 3.804632 3.183451 2.774906 2.624334 17 H 2.732212 3.716453 2.517310 3.343832 3.725239 18 H 3.471890 4.278773 3.727156 4.081208 4.048526 19 O 2.295276 2.480729 2.445535 3.684052 4.112856 20 O 3.607087 3.829635 3.786144 4.868502 5.103472 21 H 3.994672 3.972950 4.305931 5.271995 5.450407 11 12 13 14 15 11 C 0.000000 12 H 1.098741 0.000000 13 H 1.094299 1.752012 0.000000 14 H 1.088796 1.762325 1.768685 0.000000 15 C 4.313920 5.081051 4.369534 4.881960 0.000000 16 H 3.979899 4.868631 4.149889 4.323867 1.089722 17 H 4.323347 5.120182 4.103039 4.951066 1.089657 18 H 5.383048 6.131435 5.456571 5.916951 1.088150 19 O 4.848939 5.156007 4.915158 5.754863 2.428785 20 O 6.138231 6.517778 6.211952 6.970080 2.819744 21 H 6.559517 6.814890 6.736499 7.407246 3.584822 16 17 18 19 20 16 H 0.000000 17 H 1.768633 0.000000 18 H 1.769270 1.769733 0.000000 19 O 3.370782 2.655987 2.725314 0.000000 20 O 3.827635 3.155054 2.528187 1.423855 0.000000 21 H 4.512492 4.032964 3.304329 1.868681 0.961612 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.751314 1.243744 -1.792044 2 6 0 -0.796028 1.413275 -0.715521 3 1 0 -0.069235 2.182585 -0.458749 4 1 0 -1.782730 1.793486 -0.455133 5 6 0 -0.507106 0.122637 0.039734 6 6 0 0.831595 -0.498184 -0.377301 7 1 0 0.791149 -0.684833 -1.461168 8 1 0 0.904218 -1.487464 0.085830 9 6 0 2.037215 0.300739 -0.037438 10 1 0 1.971107 1.379876 -0.002395 11 6 0 3.376307 -0.338301 -0.029813 12 1 0 3.680057 -0.656792 -1.036555 13 1 0 3.381912 -1.241612 0.587834 14 1 0 4.146480 0.334511 0.343864 15 6 0 -0.584940 0.319593 1.546766 16 1 0 0.163364 1.042847 1.869932 17 1 0 -0.397976 -0.623607 2.059379 18 1 0 -1.568840 0.684301 1.834862 19 8 0 -1.426884 -0.907506 -0.372702 20 8 0 -2.758716 -0.536715 -0.031965 21 1 0 -3.125647 -0.331826 -0.896882 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0459296 1.0398748 1.0216640 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 408.5322542602 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 408.5192592736 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p16-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006909 0.000233 0.000015 Ang= 0.79 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) = -386.794606740 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0061 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004686 -0.000000988 -0.000028330 2 6 0.000018428 -0.000038711 -0.000006731 3 1 0.000008760 0.000032827 0.000023510 4 1 -0.000033419 0.000024114 0.000019637 5 6 0.000036992 -0.000041500 -0.000029737 6 6 0.000017985 0.000073642 0.000072565 7 1 -0.000013198 -0.000025922 -0.000034448 8 1 -0.000005007 -0.000037585 0.000014500 9 6 -0.000022027 -0.000007848 0.000009389 10 1 0.000004996 0.000012229 0.000001556 11 6 -0.000053899 -0.000021189 -0.000018804 12 1 0.000041183 0.000021085 -0.000032079 13 1 -0.000005956 -0.000023798 -0.000007178 14 1 0.000024788 0.000027491 0.000027742 15 6 -0.000004333 0.000040847 -0.000017218 16 1 0.000028948 0.000014153 -0.000006792 17 1 -0.000004988 -0.000036626 0.000003937 18 1 -0.000035950 -0.000002167 0.000001417 19 8 -0.000025257 0.000002027 -0.000005328 20 8 0.000066300 -0.000049276 0.000123569 21 1 -0.000049033 0.000037197 -0.000111177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123569 RMS 0.000035704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127163 RMS 0.000021008 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= -7.00D-07 DEPred=-6.71D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.91D-02 DXMaxT set to 5.08D-01 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00173 0.00351 0.00450 0.00562 Eigenvalues --- 0.00742 0.00914 0.01212 0.03843 0.04359 Eigenvalues --- 0.05433 0.05584 0.05617 0.05670 0.05729 Eigenvalues --- 0.06917 0.07071 0.07307 0.07507 0.09936 Eigenvalues --- 0.13430 0.15636 0.15826 0.15950 0.15998 Eigenvalues --- 0.16002 0.16010 0.16019 0.16072 0.16111 Eigenvalues --- 0.16141 0.16939 0.17109 0.17508 0.21815 Eigenvalues --- 0.23262 0.26613 0.29402 0.29508 0.31191 Eigenvalues --- 0.32946 0.32979 0.33151 0.33709 0.33798 Eigenvalues --- 0.34068 0.34141 0.34198 0.34265 0.34347 Eigenvalues --- 0.34426 0.34927 0.35715 0.36161 0.39204 Eigenvalues --- 0.44132 0.63261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.28887454D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.73281 -0.37076 -0.58388 0.18107 0.04076 Iteration 1 RMS(Cart)= 0.00702052 RMS(Int)= 0.00002343 Iteration 2 RMS(Cart)= 0.00003232 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06114 0.00003 -0.00002 0.00000 -0.00001 2.06112 R2 2.05798 0.00004 -0.00009 0.00005 -0.00004 2.05794 R3 2.05793 0.00004 -0.00010 0.00008 -0.00002 2.05791 R4 2.87812 0.00001 0.00018 -0.00003 0.00016 2.87827 R5 2.89779 -0.00003 0.00013 -0.00011 0.00002 2.89781 R6 2.87586 -0.00002 0.00023 -0.00010 0.00013 2.87599 R7 2.72362 0.00001 -0.00029 -0.00008 -0.00037 2.72325 R8 2.07977 0.00004 -0.00014 0.00005 -0.00009 2.07967 R9 2.06875 0.00004 0.00003 0.00013 0.00016 2.06890 R10 2.80757 -0.00002 0.00024 -0.00009 0.00015 2.80772 R11 2.04417 0.00001 -0.00008 -0.00003 -0.00011 2.04406 R12 2.80393 0.00001 0.00010 -0.00003 0.00007 2.80401 R13 2.07632 0.00004 -0.00008 0.00003 -0.00005 2.07627 R14 2.06793 0.00002 0.00001 0.00002 0.00003 2.06795 R15 2.05753 0.00004 -0.00006 0.00004 -0.00001 2.05751 R16 2.05928 0.00003 0.00001 0.00001 0.00002 2.05929 R17 2.05915 0.00003 -0.00006 0.00002 -0.00005 2.05911 R18 2.05631 0.00003 -0.00002 0.00003 0.00002 2.05632 R19 2.69070 -0.00001 0.00047 -0.00009 0.00037 2.69107 R20 1.81718 0.00013 -0.00017 0.00009 -0.00008 1.81710 A1 1.89141 0.00000 0.00002 0.00003 0.00005 1.89146 A2 1.90435 0.00000 -0.00018 0.00005 -0.00012 1.90423 A3 1.92831 0.00000 0.00002 0.00001 0.00002 1.92833 A4 1.87724 -0.00002 0.00031 -0.00012 0.00019 1.87743 A5 1.93382 0.00001 0.00022 -0.00002 0.00020 1.93402 A6 1.92748 0.00001 -0.00038 0.00004 -0.00033 1.92715 A7 1.95393 0.00000 0.00002 -0.00003 -0.00001 1.95392 A8 1.95163 -0.00002 0.00021 -0.00020 0.00001 1.95163 A9 1.92060 0.00001 0.00013 -0.00008 0.00005 1.92066 A10 1.94589 0.00001 -0.00030 0.00015 -0.00015 1.94574 A11 1.76189 0.00000 -0.00025 0.00024 -0.00001 1.76188 A12 1.92116 -0.00001 0.00015 -0.00004 0.00011 1.92127 A13 1.88012 -0.00002 0.00026 -0.00003 0.00023 1.88034 A14 1.88464 0.00001 0.00003 0.00007 0.00010 1.88474 A15 2.01364 0.00000 0.00021 0.00012 0.00033 2.01397 A16 1.83985 -0.00001 -0.00001 -0.00024 -0.00024 1.83960 A17 1.92443 0.00002 -0.00045 0.00004 -0.00042 1.92401 A18 1.91276 0.00000 -0.00005 0.00002 -0.00003 1.91272 A19 2.08779 0.00001 0.00054 0.00026 0.00080 2.08859 A20 2.09663 0.00000 -0.00043 -0.00014 -0.00056 2.09606 A21 2.07675 -0.00001 0.00040 0.00006 0.00046 2.07721 A22 1.94941 0.00003 -0.00024 0.00011 -0.00013 1.94927 A23 1.94233 0.00000 0.00002 0.00000 0.00002 1.94235 A24 1.95413 -0.00002 0.00018 -0.00005 0.00012 1.95425 A25 1.85091 0.00000 0.00004 0.00001 0.00005 1.85097 A26 1.87343 -0.00001 0.00015 -0.00008 0.00007 1.87350 A27 1.88889 0.00001 -0.00015 0.00001 -0.00014 1.88875 A28 1.92245 -0.00002 0.00002 -0.00002 0.00000 1.92245 A29 1.92310 -0.00001 0.00001 -0.00011 -0.00010 1.92299 A30 1.93029 -0.00001 0.00036 -0.00004 0.00032 1.93061 A31 1.89353 0.00001 -0.00007 0.00008 0.00001 1.89354 A32 1.89646 0.00002 -0.00037 0.00013 -0.00024 1.89622 A33 1.89727 0.00000 0.00003 -0.00002 0.00001 1.89728 A34 1.92018 -0.00001 -0.00004 -0.00007 -0.00011 1.92006 A35 1.76926 0.00000 -0.00043 0.00019 -0.00023 1.76903 D1 0.96049 0.00000 -0.00179 -0.00038 -0.00217 0.95832 D2 -3.12474 0.00000 -0.00200 -0.00036 -0.00236 -3.12711 D3 -0.98396 -0.00001 -0.00157 -0.00060 -0.00218 -0.98614 D4 -1.13597 -0.00001 -0.00196 -0.00041 -0.00237 -1.13834 D5 1.06199 0.00000 -0.00218 -0.00039 -0.00257 1.05942 D6 -3.08042 -0.00001 -0.00175 -0.00063 -0.00238 -3.08280 D7 3.06901 0.00001 -0.00225 -0.00028 -0.00252 3.06648 D8 -1.01622 0.00001 -0.00246 -0.00026 -0.00272 -1.01894 D9 1.12456 0.00000 -0.00203 -0.00051 -0.00254 1.12203 D10 -1.01596 -0.00002 -0.00101 -0.00089 -0.00190 -1.01787 D11 -2.99513 0.00000 -0.00115 -0.00063 -0.00178 -2.99691 D12 1.14191 0.00000 -0.00125 -0.00078 -0.00204 1.13988 D13 3.06613 0.00000 -0.00107 -0.00072 -0.00179 3.06434 D14 1.08696 0.00001 -0.00121 -0.00046 -0.00167 1.08530 D15 -1.05918 0.00001 -0.00131 -0.00061 -0.00192 -1.06110 D16 1.02645 0.00000 -0.00099 -0.00086 -0.00185 1.02460 D17 -0.95272 0.00001 -0.00112 -0.00060 -0.00173 -0.95445 D18 -3.09886 0.00001 -0.00123 -0.00076 -0.00198 -3.10084 D19 -1.07694 0.00000 -0.00188 -0.00048 -0.00236 -1.07930 D20 3.11781 0.00000 -0.00181 -0.00049 -0.00230 3.11550 D21 1.01972 0.00000 -0.00209 -0.00036 -0.00245 1.01726 D22 1.12541 -0.00001 -0.00192 -0.00056 -0.00248 1.12293 D23 -0.96302 -0.00001 -0.00186 -0.00057 -0.00243 -0.96545 D24 -3.06111 0.00000 -0.00214 -0.00044 -0.00257 -3.06369 D25 3.06578 0.00000 -0.00230 -0.00021 -0.00251 3.06327 D26 0.97734 0.00000 -0.00223 -0.00022 -0.00246 0.97488 D27 -1.12075 0.00001 -0.00251 -0.00009 -0.00260 -1.12336 D28 -1.10459 -0.00001 -0.00141 -0.00043 -0.00184 -1.10643 D29 3.11184 -0.00001 -0.00136 -0.00049 -0.00184 3.10999 D30 1.05404 -0.00003 -0.00095 -0.00077 -0.00172 1.05232 D31 -0.52962 0.00002 0.00985 0.00658 0.01643 -0.51319 D32 2.83808 0.00002 0.00717 0.00565 0.01282 2.85091 D33 1.60474 0.00001 0.01000 0.00665 0.01665 1.62139 D34 -1.31074 0.00001 0.00731 0.00572 0.01304 -1.29770 D35 -2.66076 0.00002 0.00970 0.00639 0.01609 -2.64467 D36 0.70694 0.00002 0.00702 0.00546 0.01248 0.71943 D37 1.15220 0.00003 -0.00026 0.00149 0.00124 1.15344 D38 -0.91279 0.00002 -0.00017 0.00141 0.00124 -0.91155 D39 -3.02933 0.00002 -0.00011 0.00142 0.00132 -3.02801 D40 -1.76470 0.00003 -0.00294 0.00055 -0.00239 -1.76710 D41 2.45349 0.00001 -0.00285 0.00046 -0.00239 2.45110 D42 0.33695 0.00002 -0.00279 0.00048 -0.00231 0.33464 D43 1.88092 0.00000 0.00255 -0.00016 0.00239 1.88331 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.030982 0.001800 NO RMS Displacement 0.007021 0.001200 NO Predicted change in Energy=-7.898483D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.743780 1.432117 -1.636693 2 6 0 -0.795398 1.475425 -0.548077 3 1 0 -0.073258 2.212157 -0.199236 4 1 0 -1.785211 1.819354 -0.251592 5 6 0 -0.505996 0.106688 0.054162 6 6 0 0.836040 -0.458769 -0.426135 7 1 0 0.799920 -0.520869 -1.524304 8 1 0 0.910398 -1.494308 -0.078638 9 6 0 2.038324 0.299441 0.006495 10 1 0 1.966038 1.364832 0.178913 11 6 0 3.380866 -0.327826 -0.069833 12 1 0 3.682620 -0.515833 -1.109433 13 1 0 3.393505 -1.301388 0.429707 14 1 0 4.148823 0.297136 0.383077 15 6 0 -0.590105 0.127954 1.573596 16 1 0 0.156672 0.808800 1.981376 17 1 0 -0.404944 -0.868271 1.974282 18 1 0 -1.575163 0.457145 1.898223 19 8 0 -1.421189 -0.870815 -0.478406 20 8 0 -2.755252 -0.546071 -0.100592 21 1 0 -3.121018 -0.244811 -0.937297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090700 0.000000 3 H 1.767582 1.089013 0.000000 4 H 1.775679 1.089000 1.757219 0.000000 5 C 2.161549 1.523117 2.164364 2.159421 0.000000 6 C 2.745311 2.533292 2.830575 3.477250 1.533456 7 H 2.491946 2.735553 3.160329 3.712053 2.142615 8 H 3.705105 3.456794 3.836666 4.275111 2.141728 9 C 3.423906 3.117767 2.856499 4.122641 2.552056 10 H 3.262525 2.857669 2.240466 3.803130 2.776588 11 C 4.750280 4.574015 4.289433 5.597479 3.913039 12 H 4.864724 4.932837 4.730435 6.007176 4.391582 13 H 5.372075 5.119928 4.975843 6.084595 4.162910 14 H 5.413430 5.167276 4.672512 6.158954 4.670311 15 C 3.468489 2.521769 2.784595 2.760511 1.521909 16 H 3.780181 2.783695 2.603334 3.127024 2.155515 17 H 4.294850 3.465207 3.784605 3.752730 2.155834 18 H 3.759974 2.762121 3.120115 2.553711 2.160208 19 O 2.665334 2.429261 3.376325 2.724145 1.441083 20 O 3.212297 2.850915 3.848460 2.561057 2.347168 21 H 2.992072 2.918769 3.983750 2.552518 2.818666 6 7 8 9 10 6 C 0.000000 7 H 1.100516 0.000000 8 H 1.094817 1.746350 0.000000 9 C 1.485779 2.133050 2.120614 0.000000 10 H 2.229013 2.795827 3.058658 1.081670 0.000000 11 C 2.572983 2.968844 2.732027 1.483816 2.220068 12 H 2.927998 2.912405 3.115312 2.147947 2.853663 13 H 2.825438 3.339768 2.541939 2.139691 3.034681 14 H 3.492958 3.939847 3.729592 2.143835 2.438485 15 C 2.525284 3.456895 2.759188 3.064939 3.163681 16 H 2.804351 3.804154 3.180577 2.774926 2.613781 17 H 2.733082 3.716516 2.517246 3.347431 3.719093 18 H 3.472094 4.279162 3.727488 4.081764 4.039805 19 O 2.295124 2.479857 2.446396 3.684136 4.111386 20 O 3.607073 3.829731 3.786374 4.868751 5.101005 21 H 3.995669 3.974234 4.307069 5.273117 5.451148 11 12 13 14 15 11 C 0.000000 12 H 1.098713 0.000000 13 H 1.094314 1.752038 0.000000 14 H 1.088790 1.762342 1.768604 0.000000 15 C 4.321713 5.086186 4.384136 4.889111 0.000000 16 H 3.986829 4.872378 4.163851 4.330546 1.089731 17 H 4.336225 5.132416 4.123289 4.962550 1.089632 18 H 5.389958 6.134897 5.471438 5.923284 1.088158 19 O 4.849897 5.154908 4.918469 5.755980 2.428776 20 O 6.140075 6.516508 6.217631 6.972173 2.818701 21 H 6.560021 6.811209 6.739737 7.408622 3.584558 16 17 18 19 20 16 H 0.000000 17 H 1.768624 0.000000 18 H 1.769132 1.769725 0.000000 19 O 3.370650 2.654890 2.726821 0.000000 20 O 3.827476 3.151644 2.528698 1.424053 0.000000 21 H 4.513535 4.030267 3.304934 1.868657 0.961571 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.742420 1.213470 -1.813112 2 6 0 -0.792767 1.400925 -0.739822 3 1 0 -0.067730 2.174834 -0.492159 4 1 0 -1.781081 1.784649 -0.491003 5 6 0 -0.507470 0.123108 0.038428 6 6 0 0.832111 -0.505812 -0.363404 7 1 0 0.794646 -0.712847 -1.443621 8 1 0 0.903253 -1.486388 0.118294 9 6 0 2.037450 0.298787 -0.035809 10 1 0 1.969018 1.377883 -0.006142 11 6 0 3.377740 -0.337833 -0.029044 12 1 0 3.677773 -0.663100 -1.034704 13 1 0 3.387533 -1.236601 0.595171 14 1 0 4.148315 0.338929 0.336565 15 6 0 -0.589940 0.345956 1.541673 16 1 0 0.159602 1.072200 1.855152 17 1 0 -0.407806 -0.588995 2.070815 18 1 0 -1.573521 0.718787 1.820338 19 8 0 -1.426579 -0.913119 -0.359305 20 8 0 -2.759123 -0.536402 -0.027136 21 1 0 -3.124708 -0.347447 -0.896194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0466032 1.0394652 1.0212753 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 408.5121063621 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 408.4991117267 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.82D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p16-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007999 0.000408 0.000068 Ang= 0.92 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) = -386.794607547 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0061 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000008677 -0.000002616 -0.000029290 2 6 -0.000010400 -0.000102041 -0.000014472 3 1 0.000014563 0.000039130 0.000025938 4 1 -0.000034499 0.000049032 0.000032251 5 6 0.000161777 0.000007837 0.000013320 6 6 0.000024837 0.000164345 0.000094578 7 1 -0.000028565 -0.000037940 -0.000058087 8 1 -0.000005406 -0.000050627 0.000004710 9 6 -0.000055799 -0.000070557 0.000042086 10 1 0.000014076 0.000017059 -0.000013699 11 6 -0.000077477 0.000000446 -0.000012497 12 1 0.000047642 0.000012319 -0.000036956 13 1 -0.000007921 -0.000028422 -0.000012226 14 1 0.000019230 0.000037009 0.000025075 15 6 -0.000002074 0.000074082 -0.000019335 16 1 0.000026156 0.000007054 -0.000011412 17 1 0.000001087 -0.000046602 0.000009638 18 1 -0.000039683 -0.000017765 -0.000021689 19 8 -0.000155550 -0.000027987 0.000008679 20 8 0.000163944 -0.000077347 0.000113378 21 1 -0.000064617 0.000053590 -0.000139992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164345 RMS 0.000059441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163411 RMS 0.000031697 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= -8.06D-07 DEPred=-7.90D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.84D-02 DXMaxT set to 5.08D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00113 0.00351 0.00443 0.00493 Eigenvalues --- 0.00753 0.00937 0.01238 0.03852 0.04416 Eigenvalues --- 0.05459 0.05585 0.05616 0.05670 0.05769 Eigenvalues --- 0.07002 0.07085 0.07295 0.07569 0.09948 Eigenvalues --- 0.13431 0.15636 0.15799 0.15975 0.16000 Eigenvalues --- 0.16007 0.16013 0.16023 0.16070 0.16114 Eigenvalues --- 0.16183 0.17088 0.17282 0.17566 0.21879 Eigenvalues --- 0.23266 0.26674 0.29427 0.29542 0.31148 Eigenvalues --- 0.32957 0.32984 0.33176 0.33715 0.33803 Eigenvalues --- 0.34071 0.34139 0.34206 0.34264 0.34339 Eigenvalues --- 0.34426 0.34927 0.35557 0.36090 0.42348 Eigenvalues --- 0.44403 0.66681 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.84313428D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.14995 -1.32909 -0.08726 0.28690 -0.02050 Iteration 1 RMS(Cart)= 0.00840166 RMS(Int)= 0.00004152 Iteration 2 RMS(Cart)= 0.00005265 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06112 0.00003 0.00003 -0.00002 0.00002 2.06114 R2 2.05794 0.00005 0.00003 -0.00001 0.00002 2.05796 R3 2.05791 0.00006 0.00008 -0.00002 0.00006 2.05797 R4 2.87827 -0.00001 0.00014 0.00003 0.00017 2.87845 R5 2.89781 -0.00009 0.00005 -0.00028 -0.00024 2.89758 R6 2.87599 -0.00004 0.00008 0.00005 0.00013 2.87612 R7 2.72325 0.00008 -0.00028 0.00011 -0.00017 2.72308 R8 2.07967 0.00006 0.00000 0.00004 0.00004 2.07972 R9 2.06890 0.00005 0.00015 0.00009 0.00024 2.06914 R10 2.80772 -0.00007 0.00010 -0.00016 -0.00005 2.80766 R11 2.04406 0.00001 -0.00003 -0.00004 -0.00007 2.04399 R12 2.80401 -0.00002 0.00007 -0.00009 -0.00001 2.80399 R13 2.07627 0.00005 0.00005 0.00000 0.00005 2.07632 R14 2.06795 0.00002 0.00001 -0.00003 -0.00003 2.06793 R15 2.05751 0.00004 0.00010 -0.00002 0.00008 2.05760 R16 2.05929 0.00002 0.00006 -0.00005 0.00001 2.05930 R17 2.05911 0.00005 0.00002 0.00001 0.00003 2.05914 R18 2.05632 0.00002 0.00006 -0.00005 0.00000 2.05632 R19 2.69107 -0.00010 0.00030 -0.00024 0.00005 2.69112 R20 1.81710 0.00016 0.00009 -0.00002 0.00007 1.81718 A1 1.89146 0.00000 0.00011 -0.00007 0.00004 1.89150 A2 1.90423 0.00000 -0.00007 0.00005 -0.00002 1.90421 A3 1.92833 0.00000 0.00008 0.00005 0.00014 1.92847 A4 1.87743 -0.00003 -0.00002 -0.00011 -0.00013 1.87730 A5 1.93402 0.00000 0.00014 0.00003 0.00017 1.93419 A6 1.92715 0.00003 -0.00024 0.00004 -0.00020 1.92695 A7 1.95392 0.00000 0.00002 -0.00006 -0.00004 1.95387 A8 1.95163 -0.00002 -0.00012 0.00011 -0.00001 1.95162 A9 1.92066 0.00000 -0.00002 -0.00002 -0.00003 1.92062 A10 1.94574 0.00002 -0.00007 0.00005 -0.00001 1.94573 A11 1.76188 0.00000 0.00005 -0.00017 -0.00012 1.76176 A12 1.92127 -0.00001 0.00015 0.00006 0.00021 1.92148 A13 1.88034 -0.00002 -0.00001 0.00014 0.00012 1.88047 A14 1.88474 0.00001 0.00009 -0.00004 0.00005 1.88479 A15 2.01397 -0.00001 0.00022 0.00013 0.00034 2.01431 A16 1.83960 -0.00001 -0.00018 -0.00026 -0.00044 1.83916 A17 1.92401 0.00004 -0.00018 0.00009 -0.00009 1.92392 A18 1.91272 0.00000 0.00003 -0.00009 -0.00006 1.91267 A19 2.08859 0.00001 0.00047 0.00024 0.00071 2.08930 A20 2.09606 0.00001 -0.00023 -0.00018 -0.00040 2.09567 A21 2.07721 -0.00003 0.00012 -0.00005 0.00007 2.07728 A22 1.94927 0.00004 0.00005 0.00001 0.00006 1.94933 A23 1.94235 0.00000 0.00004 0.00002 0.00006 1.94241 A24 1.95425 -0.00003 -0.00003 -0.00004 -0.00008 1.95417 A25 1.85097 -0.00001 0.00016 -0.00002 0.00014 1.85111 A26 1.87350 -0.00001 -0.00018 -0.00003 -0.00020 1.87329 A27 1.88875 0.00002 -0.00003 0.00006 0.00003 1.88878 A28 1.92245 -0.00002 -0.00012 0.00010 -0.00002 1.92243 A29 1.92299 0.00000 -0.00012 0.00001 -0.00011 1.92289 A30 1.93061 -0.00004 0.00025 -0.00009 0.00015 1.93076 A31 1.89354 0.00001 0.00007 -0.00004 0.00003 1.89357 A32 1.89622 0.00004 -0.00003 0.00004 0.00000 1.89622 A33 1.89728 0.00001 -0.00004 -0.00002 -0.00006 1.89722 A34 1.92006 -0.00001 -0.00016 0.00018 0.00002 1.92008 A35 1.76903 0.00001 -0.00014 -0.00003 -0.00017 1.76886 D1 0.95832 -0.00001 -0.00239 0.00020 -0.00218 0.95614 D2 -3.12711 0.00001 -0.00255 0.00031 -0.00224 -3.12934 D3 -0.98614 -0.00001 -0.00245 0.00045 -0.00200 -0.98814 D4 -1.13834 -0.00001 -0.00267 0.00024 -0.00243 -1.14077 D5 1.05942 0.00001 -0.00283 0.00035 -0.00249 1.05694 D6 -3.08280 -0.00001 -0.00273 0.00049 -0.00224 -3.08504 D7 3.06648 0.00001 -0.00258 0.00033 -0.00225 3.06423 D8 -1.01894 0.00002 -0.00275 0.00044 -0.00231 -1.02125 D9 1.12203 0.00001 -0.00265 0.00058 -0.00207 1.11996 D10 -1.01787 -0.00002 -0.00178 0.00079 -0.00099 -1.01885 D11 -2.99691 0.00001 -0.00161 0.00105 -0.00056 -2.99748 D12 1.13988 0.00001 -0.00188 0.00111 -0.00077 1.13910 D13 3.06434 -0.00001 -0.00158 0.00065 -0.00093 3.06341 D14 1.08530 0.00002 -0.00142 0.00091 -0.00051 1.08479 D15 -1.06110 0.00002 -0.00168 0.00097 -0.00072 -1.06182 D16 1.02460 -0.00001 -0.00176 0.00065 -0.00111 1.02349 D17 -0.95445 0.00001 -0.00160 0.00091 -0.00069 -0.95513 D18 -3.10084 0.00002 -0.00186 0.00097 -0.00089 -3.10174 D19 -1.07930 0.00000 -0.00248 0.00011 -0.00237 -1.08167 D20 3.11550 -0.00001 -0.00240 0.00008 -0.00233 3.11318 D21 1.01726 0.00001 -0.00244 0.00015 -0.00229 1.01498 D22 1.12293 0.00000 -0.00259 0.00015 -0.00245 1.12049 D23 -0.96545 -0.00001 -0.00252 0.00012 -0.00240 -0.96785 D24 -3.06369 0.00001 -0.00256 0.00020 -0.00236 -3.06605 D25 3.06327 0.00001 -0.00248 0.00001 -0.00247 3.06079 D26 0.97488 0.00000 -0.00241 -0.00002 -0.00243 0.97246 D27 -1.12336 0.00002 -0.00244 0.00006 -0.00239 -1.12574 D28 -1.10643 0.00001 -0.00163 0.00020 -0.00143 -1.10786 D29 3.10999 0.00001 -0.00167 0.00037 -0.00130 3.10869 D30 1.05232 -0.00002 -0.00169 0.00037 -0.00132 1.05100 D31 -0.51319 0.00001 0.01063 0.00583 0.01646 -0.49672 D32 2.85091 0.00002 0.00872 0.00576 0.01448 2.86539 D33 1.62139 0.00001 0.01062 0.00618 0.01680 1.63819 D34 -1.29770 0.00001 0.00871 0.00611 0.01482 -1.28288 D35 -2.64467 0.00001 0.01033 0.00586 0.01619 -2.62848 D36 0.71943 0.00002 0.00841 0.00579 0.01421 0.73363 D37 1.15344 0.00003 0.00503 0.00136 0.00639 1.15983 D38 -0.91155 0.00001 0.00478 0.00136 0.00614 -0.90541 D39 -3.02801 0.00001 0.00481 0.00130 0.00612 -3.02189 D40 -1.76710 0.00003 0.00309 0.00125 0.00434 -1.76276 D41 2.45110 0.00002 0.00283 0.00126 0.00409 2.45519 D42 0.33464 0.00002 0.00287 0.00120 0.00407 0.33871 D43 1.88331 -0.00001 0.00255 -0.00205 0.00050 1.88381 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.040118 0.001800 NO RMS Displacement 0.008402 0.001200 NO Predicted change in Energy=-6.511962D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.736647 1.428933 -1.638516 2 6 0 -0.792938 1.474050 -0.550196 3 1 0 -0.072431 2.211496 -0.199453 4 1 0 -1.784059 1.818444 -0.258551 5 6 0 -0.506334 0.106267 0.055769 6 6 0 0.836161 -0.461501 -0.420099 7 1 0 0.802303 -0.526970 -1.518168 8 1 0 0.909001 -1.496290 -0.069662 9 6 0 2.038387 0.296710 0.012595 10 1 0 1.963998 1.359943 0.196789 11 6 0 3.382220 -0.326024 -0.076884 12 1 0 3.681397 -0.498042 -1.120021 13 1 0 3.398860 -1.306655 0.408477 14 1 0 4.150007 0.294349 0.382678 15 6 0 -0.593949 0.130993 1.575023 16 1 0 0.154193 0.810155 1.983126 17 1 0 -0.413062 -0.865065 1.978116 18 1 0 -1.578624 0.464111 1.896799 19 8 0 -1.421058 -0.871433 -0.476997 20 8 0 -2.755606 -0.545653 -0.101686 21 1 0 -3.119929 -0.245727 -0.939543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090709 0.000000 3 H 1.767623 1.089026 0.000000 4 H 1.775696 1.089030 1.757172 0.000000 5 C 2.161734 1.523209 2.164578 2.159381 0.000000 6 C 2.744450 2.533229 2.831808 3.477040 1.533332 7 H 2.491668 2.736027 3.162810 3.711721 2.142615 8 H 3.704914 3.456939 3.837672 4.275010 2.141750 9 C 3.421829 3.117574 2.857782 4.123141 2.552203 10 H 3.265974 2.858619 2.242586 3.803353 2.773830 11 C 4.741691 4.571240 4.288198 5.596623 3.914758 12 H 4.847802 4.922755 4.720197 5.998287 4.391442 13 H 5.364330 5.120795 4.979640 6.088827 4.167888 14 H 5.408502 5.166687 4.673682 6.160128 4.671590 15 C 3.468695 2.521895 2.783744 2.761493 1.521979 16 H 3.780579 2.784877 2.603606 3.130270 2.155565 17 H 4.295016 3.465274 3.784582 3.752803 2.155830 18 H 3.760088 2.761352 3.117089 2.553812 2.160382 19 O 2.666314 2.429235 3.376429 2.723036 1.440992 20 O 3.215126 2.851741 3.848488 2.560755 2.347129 21 H 2.995511 2.919608 3.984084 2.551294 2.818763 6 7 8 9 10 6 C 0.000000 7 H 1.100539 0.000000 8 H 1.094943 1.746177 0.000000 9 C 1.485751 2.132977 2.120643 0.000000 10 H 2.229400 2.801973 3.056482 1.081631 0.000000 11 C 2.572657 2.962035 2.736127 1.483810 2.220075 12 H 2.930289 2.906637 3.128248 2.148007 2.852289 13 H 2.822808 3.325955 2.542435 2.139717 3.035521 14 H 3.492468 3.936356 3.730297 2.143806 2.438991 15 C 2.525228 3.456915 2.758966 3.065589 3.154828 16 H 2.803156 3.803552 3.178579 2.774312 2.601665 17 H 2.734019 3.716910 2.517874 3.350014 3.711361 18 H 3.472170 4.279375 3.728058 4.081791 4.030226 19 O 2.294847 2.479118 2.446537 3.684022 4.109943 20 O 3.606835 3.829554 3.786037 4.868778 5.098534 21 H 3.995877 3.974646 4.307305 5.273427 5.451215 11 12 13 14 15 11 C 0.000000 12 H 1.098741 0.000000 13 H 1.094299 1.752139 0.000000 14 H 1.088833 1.762266 1.768644 0.000000 15 C 4.329848 5.092890 4.401157 4.894230 0.000000 16 H 3.994334 4.876686 4.181897 4.335207 1.089737 17 H 4.349455 5.147597 4.146024 4.971042 1.089649 18 H 5.397195 6.139606 5.488721 5.927781 1.088160 19 O 4.850675 5.156351 4.919867 5.756288 2.428940 20 O 6.141804 6.517229 6.222285 6.973356 2.818149 21 H 6.559617 6.808397 6.740722 7.408908 3.584066 16 17 18 19 20 16 H 0.000000 17 H 1.768662 0.000000 18 H 1.769139 1.769705 0.000000 19 O 3.370662 2.653992 2.728262 0.000000 20 O 3.827740 3.148827 2.529596 1.424081 0.000000 21 H 4.514063 4.027833 3.305197 1.868587 0.961608 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.733837 1.176056 -1.837888 2 6 0 -0.789680 1.385296 -0.768895 3 1 0 -0.066455 2.164697 -0.533403 4 1 0 -1.779490 1.773335 -0.532911 5 6 0 -0.507798 0.123762 0.036859 6 6 0 0.832538 -0.514173 -0.347384 7 1 0 0.798156 -0.744684 -1.422963 8 1 0 0.901778 -1.484385 0.155402 9 6 0 2.037575 0.296419 -0.033885 10 1 0 1.967028 1.375535 -0.012478 11 6 0 3.379154 -0.337474 -0.027871 12 1 0 3.677441 -0.666196 -1.032957 13 1 0 3.392423 -1.233563 0.600093 14 1 0 4.149270 0.342472 0.332893 15 6 0 -0.594924 0.378070 1.534910 16 1 0 0.155744 1.108425 1.835918 17 1 0 -0.417485 -0.546285 2.083926 18 1 0 -1.578319 0.759492 1.802385 19 8 0 -1.426145 -0.919943 -0.342318 20 8 0 -2.759423 -0.536439 -0.020912 21 1 0 -3.122895 -0.365256 -0.894568 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0469958 1.0391014 1.0209200 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 408.4968391394 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 408.4838439512 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.81D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p16-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.009626 0.000417 0.000046 Ang= 1.10 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) = -386.794608575 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0061 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000009316 -0.000009470 -0.000016108 2 6 -0.000039231 -0.000116166 0.000008737 3 1 0.000026608 0.000024241 0.000015223 4 1 -0.000022042 0.000052276 0.000027773 5 6 0.000216564 0.000056725 0.000030992 6 6 0.000028061 0.000168400 0.000065499 7 1 -0.000018400 -0.000035028 -0.000045204 8 1 -0.000006285 -0.000042962 -0.000001768 9 6 -0.000057833 -0.000092000 0.000048824 10 1 0.000012322 0.000025323 -0.000022812 11 6 -0.000055511 0.000015552 -0.000003710 12 1 0.000035085 0.000007258 -0.000028586 13 1 -0.000006454 -0.000020460 -0.000015436 14 1 0.000009042 0.000026572 0.000017391 15 6 -0.000014425 0.000055237 -0.000038618 16 1 0.000008705 0.000002123 -0.000008059 17 1 0.000009762 -0.000031871 0.000004196 18 1 -0.000040658 -0.000019821 -0.000030589 19 8 -0.000195434 -0.000050049 0.000034825 20 8 0.000167252 -0.000060490 0.000054869 21 1 -0.000066442 0.000044612 -0.000097440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216564 RMS 0.000061110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124307 RMS 0.000031536 Search for a local minimum. Step number 13 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 13 DE= -1.03D-06 DEPred=-6.51D-07 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 8.5467D-01 1.2459D-01 Trust test= 1.58D+00 RLast= 4.15D-02 DXMaxT set to 5.08D-01 ITU= 1 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00024 0.00073 0.00349 0.00410 0.00502 Eigenvalues --- 0.00741 0.00960 0.01255 0.03846 0.04445 Eigenvalues --- 0.05440 0.05604 0.05630 0.05671 0.05730 Eigenvalues --- 0.07050 0.07197 0.07296 0.07596 0.09920 Eigenvalues --- 0.13390 0.15622 0.15743 0.15993 0.16000 Eigenvalues --- 0.16006 0.16019 0.16024 0.16051 0.16101 Eigenvalues --- 0.16307 0.16929 0.17316 0.17793 0.21964 Eigenvalues --- 0.23313 0.26583 0.29446 0.29603 0.31327 Eigenvalues --- 0.32958 0.32988 0.33121 0.33714 0.33783 Eigenvalues --- 0.34072 0.34136 0.34221 0.34267 0.34333 Eigenvalues --- 0.34440 0.34961 0.35333 0.36172 0.43014 Eigenvalues --- 0.44153 0.58748 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.05247544D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.33565 -1.29963 -0.69031 0.57963 0.07467 Iteration 1 RMS(Cart)= 0.01131407 RMS(Int)= 0.00008912 Iteration 2 RMS(Cart)= 0.00010724 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06114 0.00002 0.00007 -0.00004 0.00003 2.06117 R2 2.05796 0.00004 0.00012 -0.00003 0.00010 2.05806 R3 2.05797 0.00004 0.00016 -0.00002 0.00014 2.05811 R4 2.87845 -0.00005 0.00013 -0.00007 0.00006 2.87850 R5 2.89758 -0.00007 -0.00036 -0.00004 -0.00040 2.89718 R6 2.87612 -0.00007 0.00003 -0.00004 -0.00002 2.87610 R7 2.72308 0.00011 -0.00001 0.00007 0.00006 2.72314 R8 2.07972 0.00005 0.00017 -0.00005 0.00013 2.07985 R9 2.06914 0.00004 0.00028 0.00007 0.00035 2.06949 R10 2.80766 -0.00008 -0.00021 0.00000 -0.00021 2.80745 R11 2.04399 0.00002 0.00000 0.00000 0.00000 2.04398 R12 2.80399 -0.00002 -0.00006 0.00001 -0.00005 2.80394 R13 2.07632 0.00004 0.00017 -0.00002 0.00015 2.07647 R14 2.06793 0.00001 -0.00006 -0.00003 -0.00009 2.06784 R15 2.05760 0.00003 0.00020 -0.00004 0.00015 2.05775 R16 2.05930 0.00000 0.00004 -0.00005 -0.00001 2.05930 R17 2.05914 0.00003 0.00012 -0.00004 0.00008 2.05921 R18 2.05632 0.00002 0.00005 -0.00001 0.00004 2.05636 R19 2.69112 -0.00011 -0.00019 -0.00007 -0.00026 2.69086 R20 1.81718 0.00012 0.00027 -0.00007 0.00020 1.81738 A1 1.89150 0.00001 0.00007 -0.00011 -0.00005 1.89145 A2 1.90421 0.00000 0.00009 0.00002 0.00012 1.90432 A3 1.92847 -0.00002 0.00020 -0.00014 0.00006 1.92853 A4 1.87730 -0.00002 -0.00040 0.00009 -0.00031 1.87699 A5 1.93419 -0.00002 0.00008 -0.00007 0.00002 1.93421 A6 1.92695 0.00005 -0.00006 0.00021 0.00016 1.92711 A7 1.95387 -0.00002 -0.00008 0.00005 -0.00004 1.95384 A8 1.95162 -0.00001 -0.00018 0.00007 -0.00012 1.95151 A9 1.92062 0.00001 -0.00001 -0.00015 -0.00016 1.92046 A10 1.94573 0.00004 0.00012 0.00026 0.00039 1.94612 A11 1.76176 0.00002 0.00003 0.00006 0.00009 1.76185 A12 1.92148 -0.00003 0.00015 -0.00030 -0.00015 1.92133 A13 1.88047 -0.00001 -0.00010 0.00027 0.00017 1.88063 A14 1.88479 0.00001 0.00004 -0.00003 0.00002 1.88481 A15 2.01431 -0.00002 0.00024 0.00016 0.00040 2.01471 A16 1.83916 -0.00002 -0.00049 -0.00024 -0.00072 1.83844 A17 1.92392 0.00003 0.00024 -0.00017 0.00006 1.92398 A18 1.91267 0.00000 -0.00001 -0.00002 -0.00003 1.91264 A19 2.08930 0.00000 0.00044 0.00023 0.00067 2.08998 A20 2.09567 0.00002 -0.00011 -0.00020 -0.00030 2.09537 A21 2.07728 -0.00003 -0.00031 -0.00003 -0.00033 2.07694 A22 1.94933 0.00003 0.00029 -0.00012 0.00017 1.94950 A23 1.94241 0.00000 0.00009 0.00003 0.00012 1.94253 A24 1.95417 -0.00003 -0.00029 0.00007 -0.00022 1.95395 A25 1.85111 -0.00001 0.00022 -0.00002 0.00021 1.85131 A26 1.87329 -0.00001 -0.00048 0.00003 -0.00044 1.87285 A27 1.88878 0.00002 0.00017 0.00000 0.00017 1.88895 A28 1.92243 0.00000 -0.00012 0.00020 0.00008 1.92251 A29 1.92289 0.00000 -0.00016 -0.00001 -0.00016 1.92272 A30 1.93076 -0.00005 0.00000 -0.00012 -0.00012 1.93065 A31 1.89357 0.00001 0.00010 -0.00004 0.00006 1.89363 A32 1.89622 0.00004 0.00028 -0.00008 0.00020 1.89642 A33 1.89722 0.00002 -0.00010 0.00004 -0.00006 1.89717 A34 1.92008 -0.00002 0.00008 -0.00013 -0.00005 1.92003 A35 1.76886 0.00004 0.00000 0.00026 0.00026 1.76912 D1 0.95614 -0.00001 -0.00193 0.00110 -0.00082 0.95532 D2 -3.12934 0.00002 -0.00197 0.00154 -0.00042 -3.12977 D3 -0.98814 -0.00002 -0.00191 0.00110 -0.00081 -0.98895 D4 -1.14077 0.00000 -0.00220 0.00138 -0.00081 -1.14158 D5 1.05694 0.00003 -0.00224 0.00182 -0.00041 1.05652 D6 -3.08504 -0.00001 -0.00218 0.00138 -0.00080 -3.08584 D7 3.06423 0.00001 -0.00171 0.00118 -0.00053 3.06369 D8 -1.02125 0.00004 -0.00175 0.00162 -0.00014 -1.02139 D9 1.11996 0.00000 -0.00169 0.00117 -0.00052 1.11943 D10 -1.01885 -0.00001 -0.00068 0.00031 -0.00037 -1.01922 D11 -2.99748 0.00001 -0.00008 0.00046 0.00038 -2.99710 D12 1.13910 0.00001 -0.00028 0.00040 0.00012 1.13923 D13 3.06341 -0.00001 -0.00047 -0.00002 -0.00049 3.06292 D14 1.08479 0.00001 0.00013 0.00013 0.00026 1.08504 D15 -1.06182 0.00001 -0.00007 0.00007 0.00000 -1.06182 D16 1.02349 0.00000 -0.00071 0.00018 -0.00053 1.02296 D17 -0.95513 0.00002 -0.00011 0.00033 0.00022 -0.95491 D18 -3.10174 0.00002 -0.00031 0.00027 -0.00004 -3.10177 D19 -1.08167 0.00000 -0.00219 0.00115 -0.00104 -1.08271 D20 3.11318 0.00000 -0.00214 0.00108 -0.00107 3.11211 D21 1.01498 0.00001 -0.00192 0.00110 -0.00081 1.01417 D22 1.12049 -0.00001 -0.00234 0.00147 -0.00088 1.11961 D23 -0.96785 -0.00001 -0.00230 0.00140 -0.00090 -0.96875 D24 -3.06605 0.00000 -0.00207 0.00142 -0.00065 -3.06669 D25 3.06079 0.00002 -0.00216 0.00151 -0.00064 3.06015 D26 0.97246 0.00001 -0.00211 0.00144 -0.00067 0.97178 D27 -1.12574 0.00003 -0.00189 0.00147 -0.00042 -1.12616 D28 -1.10786 0.00001 -0.00189 0.00084 -0.00106 -1.10892 D29 3.10869 0.00002 -0.00181 0.00082 -0.00099 3.10770 D30 1.05100 -0.00002 -0.00203 0.00061 -0.00142 1.04958 D31 -0.49672 0.00000 0.01276 0.00609 0.01885 -0.47787 D32 2.86539 0.00002 0.01261 0.00606 0.01867 2.88406 D33 1.63819 0.00000 0.01299 0.00643 0.01942 1.65761 D34 -1.28288 0.00001 0.01284 0.00640 0.01924 -1.26365 D35 -2.62848 0.00000 0.01253 0.00603 0.01856 -2.60992 D36 0.73363 0.00002 0.01238 0.00600 0.01838 0.75201 D37 1.15983 0.00002 0.01074 0.00111 0.01186 1.17169 D38 -0.90541 0.00001 0.01021 0.00119 0.01140 -0.89400 D39 -3.02189 0.00001 0.01013 0.00112 0.01125 -3.01064 D40 -1.76276 0.00002 0.01050 0.00105 0.01155 -1.75121 D41 2.45519 0.00002 0.00997 0.00112 0.01110 2.46629 D42 0.33871 0.00002 0.00989 0.00106 0.01095 0.34965 D43 1.88381 -0.00001 -0.00100 0.00074 -0.00026 1.88356 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.058220 0.001800 NO RMS Displacement 0.011315 0.001200 NO Predicted change in Energy=-7.614126D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.729962 1.423391 -1.641198 2 6 0 -0.789980 1.471804 -0.553204 3 1 0 -0.070073 2.209790 -0.202207 4 1 0 -1.781762 1.818161 -0.265883 5 6 0 -0.506568 0.105621 0.057922 6 6 0 0.836406 -0.465043 -0.412422 7 1 0 0.805482 -0.534401 -1.510407 8 1 0 0.907017 -1.499091 -0.058782 9 6 0 2.038549 0.292696 0.020947 10 1 0 1.961935 1.353320 0.218758 11 6 0 3.383960 -0.323863 -0.085535 12 1 0 3.681545 -0.471272 -1.132973 13 1 0 3.404745 -1.315022 0.377669 14 1 0 4.150927 0.288638 0.385990 15 6 0 -0.598890 0.135351 1.576797 16 1 0 0.149305 0.814287 1.985173 17 1 0 -0.421268 -0.859886 1.983463 18 1 0 -1.584024 0.471261 1.894309 19 8 0 -1.421046 -0.872614 -0.474370 20 8 0 -2.755932 -0.544778 -0.102600 21 1 0 -3.118476 -0.246260 -0.941851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090723 0.000000 3 H 1.767645 1.089077 0.000000 4 H 1.775843 1.089105 1.757073 0.000000 5 C 2.161813 1.523238 2.164654 2.159575 0.000000 6 C 2.744009 2.533047 2.832071 3.476967 1.533121 7 H 2.491515 2.736164 3.163632 3.711768 2.142606 8 H 3.704679 3.456945 3.838109 4.275113 2.141715 9 C 3.421381 3.117775 2.858554 4.123602 2.552251 10 H 3.272714 2.860595 2.244952 3.803449 2.770583 11 C 4.732582 4.567812 4.285248 5.595129 3.916790 12 H 4.827984 4.909807 4.704153 5.986741 4.392189 13 H 5.354487 5.121390 4.983465 6.093509 4.173587 14 H 5.405575 5.166675 4.674789 6.161265 4.672621 15 C 3.468678 2.521811 2.783488 2.761613 1.521969 16 H 3.780832 2.785309 2.603880 3.131141 2.155614 17 H 4.294976 3.465171 3.784628 3.752658 2.155733 18 H 3.759759 2.760782 3.116074 2.553365 2.160306 19 O 2.666594 2.429147 3.376450 2.722839 1.441023 20 O 3.216447 2.852125 3.848559 2.561084 2.347003 21 H 2.996969 2.919706 3.983969 2.550602 2.818764 6 7 8 9 10 6 C 0.000000 7 H 1.100608 0.000000 8 H 1.095127 1.745895 0.000000 9 C 1.485639 2.132976 2.120666 0.000000 10 H 2.229719 2.809072 3.053872 1.081629 0.000000 11 C 2.572317 2.953494 2.741737 1.483784 2.219840 12 H 2.934969 2.901409 3.147746 2.148165 2.848397 13 H 2.818345 3.306110 2.542246 2.139743 3.037598 14 H 3.491640 3.932647 3.730516 2.143692 2.439918 15 C 2.525380 3.457117 2.759398 3.066188 3.144129 16 H 2.803080 3.803762 3.178616 2.774794 2.587742 17 H 2.734577 3.717255 2.518669 3.351211 3.700287 18 H 3.472198 4.279391 3.728557 4.082206 4.019867 19 O 2.294786 2.478949 2.446439 3.684031 4.108500 20 O 3.606555 3.829582 3.785476 4.868642 5.095520 21 H 3.996155 3.975390 4.307434 5.273742 5.451261 11 12 13 14 15 11 C 0.000000 12 H 1.098823 0.000000 13 H 1.094252 1.752304 0.000000 14 H 1.088914 1.762110 1.768780 0.000000 15 C 4.340198 5.102251 4.423865 4.899213 0.000000 16 H 4.005772 4.883873 4.209028 4.341276 1.089734 17 H 4.364383 5.166843 4.174219 4.977550 1.089690 18 H 5.406743 6.146464 5.511699 5.932794 1.088181 19 O 4.851845 5.160549 4.920361 5.756354 2.428831 20 O 6.143888 6.519830 6.227188 6.974096 2.817052 21 H 6.559037 6.806426 6.740608 7.409015 3.582949 16 17 18 19 20 16 H 0.000000 17 H 1.768732 0.000000 18 H 1.769280 1.769718 0.000000 19 O 3.370607 2.653424 2.728223 0.000000 20 O 3.827043 3.146682 2.528507 1.423942 0.000000 21 H 4.513382 4.026031 3.303510 1.868723 0.961714 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.725377 1.126463 -1.868432 2 6 0 -0.786025 1.364100 -0.805640 3 1 0 -0.063696 2.149500 -0.587752 4 1 0 -1.776752 1.758686 -0.584484 5 6 0 -0.508042 0.124473 0.034780 6 6 0 0.833194 -0.524115 -0.326995 7 1 0 0.802831 -0.783805 -1.396096 8 1 0 0.899778 -1.480873 0.201668 9 6 0 2.037766 0.293436 -0.030784 10 1 0 1.964868 1.372562 -0.021091 11 6 0 3.381002 -0.336891 -0.026266 12 1 0 3.678824 -0.665753 -1.031533 13 1 0 3.397835 -1.232136 0.602733 14 1 0 4.149845 0.345807 0.332254 15 6 0 -0.601380 0.418976 1.525063 16 1 0 0.148980 1.156142 1.809789 17 1 0 -0.427684 -0.490687 2.099316 18 1 0 -1.585519 0.808518 1.777779 19 8 0 -1.425680 -0.928440 -0.319989 20 8 0 -2.759639 -0.536177 -0.012916 21 1 0 -3.120472 -0.387358 -0.891862 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0482325 1.0386369 1.0204784 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 408.4861018689 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 408.4731062106 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.81D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p16-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.012266 0.000533 0.000025 Ang= 1.41 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) = -386.794609950 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0061 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003657 -0.000010270 0.000000662 2 6 -0.000044156 -0.000054024 0.000030114 3 1 0.000032358 -0.000003997 -0.000007770 4 1 0.000011222 0.000022082 0.000004722 5 6 0.000153095 0.000099871 0.000035769 6 6 -0.000005984 0.000091443 0.000009204 7 1 0.000000773 -0.000015090 -0.000012483 8 1 -0.000007263 -0.000011722 -0.000003375 9 6 -0.000032645 -0.000060608 0.000041538 10 1 0.000002668 0.000018646 -0.000023251 11 6 -0.000009487 0.000013685 0.000002264 12 1 0.000008483 0.000006141 -0.000006886 13 1 -0.000003591 -0.000000394 -0.000013962 14 1 -0.000005187 0.000004363 0.000005488 15 6 0.000003069 0.000003968 -0.000025481 16 1 -0.000013206 -0.000001199 0.000007254 17 1 0.000017694 -0.000002613 0.000005147 18 1 -0.000010747 -0.000012662 -0.000031911 19 8 -0.000143188 -0.000074445 0.000015684 20 8 0.000053759 -0.000024782 -0.000019057 21 1 -0.000011325 0.000011607 -0.000013669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153095 RMS 0.000038349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127908 RMS 0.000022209 Search for a local minimum. Step number 14 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 13 14 DE= -1.38D-06 DEPred=-7.61D-07 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 5.41D-02 DXNew= 8.5467D-01 1.6224D-01 Trust test= 1.81D+00 RLast= 5.41D-02 DXMaxT set to 5.08D-01 ITU= 1 1 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00024 0.00061 0.00343 0.00377 0.00497 Eigenvalues --- 0.00738 0.00954 0.01307 0.03841 0.04417 Eigenvalues --- 0.05381 0.05611 0.05643 0.05662 0.05715 Eigenvalues --- 0.06995 0.07054 0.07236 0.07595 0.09897 Eigenvalues --- 0.13344 0.15617 0.15736 0.15959 0.15998 Eigenvalues --- 0.16002 0.16009 0.16022 0.16069 0.16127 Eigenvalues --- 0.16387 0.16412 0.17178 0.17910 0.21860 Eigenvalues --- 0.23374 0.26578 0.29467 0.29603 0.31382 Eigenvalues --- 0.32914 0.32966 0.33008 0.33708 0.33730 Eigenvalues --- 0.34072 0.34130 0.34194 0.34280 0.34300 Eigenvalues --- 0.34423 0.34824 0.35175 0.36533 0.38841 Eigenvalues --- 0.44687 0.55655 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.25937239D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.85353 -0.84288 -0.62963 0.57584 0.04314 Iteration 1 RMS(Cart)= 0.00806818 RMS(Int)= 0.00005563 Iteration 2 RMS(Cart)= 0.00006314 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06117 0.00000 0.00003 -0.00001 0.00002 2.06119 R2 2.05806 0.00002 0.00011 -0.00001 0.00010 2.05816 R3 2.05811 0.00000 0.00014 -0.00009 0.00005 2.05816 R4 2.87850 -0.00005 -0.00006 -0.00004 -0.00010 2.87841 R5 2.89718 -0.00006 -0.00036 -0.00006 -0.00042 2.89676 R6 2.87610 -0.00004 -0.00011 0.00001 -0.00010 2.87601 R7 2.72314 0.00013 0.00029 0.00018 0.00047 2.72361 R8 2.07985 0.00001 0.00017 -0.00007 0.00011 2.07995 R9 2.06949 0.00001 0.00020 0.00001 0.00021 2.06970 R10 2.80745 -0.00004 -0.00028 0.00008 -0.00020 2.80725 R11 2.04398 0.00001 0.00007 -0.00001 0.00006 2.04405 R12 2.80394 -0.00002 -0.00009 0.00005 -0.00004 2.80390 R13 2.07647 0.00001 0.00017 -0.00003 0.00014 2.07662 R14 2.06784 0.00000 -0.00009 -0.00003 -0.00012 2.06771 R15 2.05775 0.00000 0.00014 -0.00002 0.00012 2.05787 R16 2.05930 -0.00001 -0.00001 0.00000 -0.00001 2.05929 R17 2.05921 0.00001 0.00010 -0.00003 0.00007 2.05928 R18 2.05636 0.00000 0.00003 -0.00003 0.00000 2.05636 R19 2.69086 -0.00005 -0.00047 0.00018 -0.00029 2.69057 R20 1.81738 0.00002 0.00023 -0.00009 0.00014 1.81751 A1 1.89145 0.00001 -0.00007 -0.00011 -0.00018 1.89127 A2 1.90432 0.00000 0.00018 -0.00004 0.00015 1.90447 A3 1.92853 -0.00002 0.00004 -0.00017 -0.00013 1.92840 A4 1.87699 0.00000 -0.00040 0.00029 -0.00010 1.87689 A5 1.93421 -0.00002 -0.00012 -0.00009 -0.00021 1.93400 A6 1.92711 0.00004 0.00035 0.00012 0.00047 1.92758 A7 1.95384 -0.00003 -0.00003 -0.00020 -0.00023 1.95361 A8 1.95151 0.00001 -0.00012 0.00011 -0.00001 1.95150 A9 1.92046 0.00001 -0.00017 0.00019 0.00002 1.92048 A10 1.94612 0.00002 0.00043 -0.00011 0.00032 1.94644 A11 1.76185 0.00002 0.00009 0.00003 0.00012 1.76196 A12 1.92133 -0.00003 -0.00020 -0.00002 -0.00022 1.92111 A13 1.88063 0.00001 -0.00001 0.00022 0.00021 1.88084 A14 1.88481 0.00001 -0.00005 -0.00002 -0.00006 1.88474 A15 2.01471 -0.00003 0.00013 -0.00004 0.00008 2.01479 A16 1.83844 -0.00001 -0.00047 -0.00001 -0.00048 1.83796 A17 1.92398 0.00002 0.00033 -0.00014 0.00019 1.92417 A18 1.91264 0.00001 0.00000 0.00001 0.00001 1.91265 A19 2.08998 -0.00001 0.00006 0.00012 0.00018 2.09016 A20 2.09537 0.00002 0.00011 -0.00012 -0.00001 2.09536 A21 2.07694 -0.00001 -0.00059 0.00005 -0.00053 2.07641 A22 1.94950 0.00000 0.00024 -0.00013 0.00011 1.94961 A23 1.94253 0.00000 0.00009 0.00002 0.00011 1.94264 A24 1.95395 -0.00001 -0.00027 0.00006 -0.00021 1.95374 A25 1.85131 0.00000 0.00015 0.00005 0.00020 1.85151 A26 1.87285 0.00000 -0.00043 0.00003 -0.00040 1.87245 A27 1.88895 0.00001 0.00024 -0.00004 0.00020 1.88915 A28 1.92251 0.00002 0.00006 0.00019 0.00026 1.92277 A29 1.92272 0.00001 -0.00008 0.00010 0.00002 1.92275 A30 1.93065 -0.00005 -0.00031 -0.00014 -0.00045 1.93020 A31 1.89363 -0.00001 0.00005 -0.00007 -0.00001 1.89362 A32 1.89642 0.00001 0.00033 -0.00018 0.00015 1.89657 A33 1.89717 0.00002 -0.00006 0.00009 0.00004 1.89720 A34 1.92003 0.00002 0.00004 0.00011 0.00015 1.92018 A35 1.76912 0.00001 0.00038 -0.00021 0.00017 1.76929 D1 0.95532 0.00000 0.00069 0.00157 0.00226 0.95758 D2 -3.12977 0.00001 0.00115 0.00135 0.00250 -3.12726 D3 -0.98895 -0.00001 0.00069 0.00154 0.00223 -0.98671 D4 -1.14158 0.00002 0.00083 0.00188 0.00271 -1.13887 D5 1.05652 0.00003 0.00129 0.00166 0.00295 1.05948 D6 -3.08584 0.00001 0.00083 0.00185 0.00268 -3.08316 D7 3.06369 0.00001 0.00118 0.00150 0.00267 3.06637 D8 -1.02139 0.00002 0.00164 0.00128 0.00291 -1.01848 D9 1.11943 0.00000 0.00118 0.00146 0.00264 1.12207 D10 -1.01922 0.00000 0.00089 0.00070 0.00159 -1.01763 D11 -2.99710 0.00000 0.00146 0.00061 0.00207 -2.99502 D12 1.13923 0.00000 0.00141 0.00065 0.00206 1.14128 D13 3.06292 -0.00001 0.00073 0.00080 0.00152 3.06444 D14 1.08504 0.00000 0.00130 0.00071 0.00201 1.08705 D15 -1.06182 0.00000 0.00124 0.00075 0.00199 -1.05983 D16 1.02296 0.00001 0.00073 0.00085 0.00158 1.02455 D17 -0.95491 0.00001 0.00130 0.00077 0.00207 -0.95284 D18 -3.10177 0.00001 0.00125 0.00080 0.00205 -3.09972 D19 -1.08271 0.00002 0.00062 0.00152 0.00214 -1.08057 D20 3.11211 0.00001 0.00056 0.00141 0.00197 3.11409 D21 1.01417 0.00002 0.00088 0.00132 0.00220 1.01637 D22 1.11961 0.00000 0.00083 0.00125 0.00208 1.12169 D23 -0.96875 -0.00001 0.00077 0.00114 0.00192 -0.96683 D24 -3.06669 0.00000 0.00109 0.00106 0.00215 -3.06455 D25 3.06015 0.00002 0.00106 0.00121 0.00227 3.06242 D26 0.97178 0.00001 0.00100 0.00111 0.00211 0.97389 D27 -1.12616 0.00001 0.00132 0.00102 0.00234 -1.12382 D28 -1.10892 0.00000 0.00022 0.00042 0.00064 -1.10828 D29 3.10770 0.00003 0.00027 0.00055 0.00083 3.10852 D30 1.04958 0.00000 -0.00018 0.00067 0.00049 1.05008 D31 -0.47787 -0.00001 0.00557 0.00416 0.00973 -0.46814 D32 2.88406 0.00000 0.00777 0.00393 0.01170 2.89576 D33 1.65761 0.00000 0.00591 0.00431 0.01022 1.66783 D34 -1.26365 0.00001 0.00811 0.00407 0.01218 -1.25146 D35 -2.60992 0.00000 0.00554 0.00421 0.00975 -2.60017 D36 0.75201 0.00001 0.00774 0.00398 0.01172 0.76373 D37 1.17169 0.00000 0.00950 0.00119 0.01068 1.18237 D38 -0.89400 0.00000 0.00909 0.00119 0.01029 -0.88372 D39 -3.01064 0.00000 0.00891 0.00118 0.01010 -3.00054 D40 -1.75121 0.00001 0.01160 0.00095 0.01255 -1.73866 D41 2.46629 0.00001 0.01120 0.00095 0.01215 2.47844 D42 0.34965 0.00001 0.01102 0.00094 0.01196 0.36161 D43 1.88356 -0.00001 -0.00182 -0.00105 -0.00286 1.88069 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.043112 0.001800 NO RMS Displacement 0.008068 0.001200 NO Predicted change in Energy=-4.483044D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.729482 1.417951 -1.643491 2 6 0 -0.788624 1.469832 -0.555597 3 1 0 -0.066967 2.207589 -0.207561 4 1 0 -1.779472 1.819106 -0.268477 5 6 0 -0.506731 0.105110 0.059358 6 6 0 0.836384 -0.467112 -0.407955 7 1 0 0.807536 -0.537699 -1.505975 8 1 0 0.905221 -1.501105 -0.053455 9 6 0 2.038428 0.289584 0.027147 10 1 0 1.960730 1.348652 0.232895 11 6 0 3.384804 -0.322819 -0.090243 12 1 0 3.683085 -0.450424 -1.140158 13 1 0 3.407192 -1.322133 0.354855 14 1 0 4.150644 0.282514 0.392387 15 6 0 -0.601282 0.138707 1.577964 16 1 0 0.145086 0.819925 1.985868 17 1 0 -0.422724 -0.855203 1.987548 18 1 0 -1.587591 0.473770 1.892706 19 8 0 -1.421239 -0.874172 -0.471627 20 8 0 -2.756414 -0.544408 -0.103198 21 1 0 -3.116694 -0.245573 -0.943395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090735 0.000000 3 H 1.767583 1.089130 0.000000 4 H 1.775969 1.089133 1.757072 0.000000 5 C 2.161681 1.523187 2.164499 2.159890 0.000000 6 C 2.744439 2.532627 2.830235 3.476916 1.532899 7 H 2.491164 2.735164 3.160260 3.711945 2.142608 8 H 3.704234 3.456547 3.837097 4.275232 2.141556 9 C 3.424262 3.118461 2.857713 4.123492 2.552039 10 H 3.280681 2.862752 2.245736 3.802869 2.768551 11 C 4.729715 4.565922 4.281524 5.593688 3.917850 12 H 4.818186 4.901558 4.690167 5.979140 4.393406 13 H 5.349160 5.121412 4.984479 6.095687 4.176498 14 H 5.408294 5.167665 4.674836 6.161504 4.672636 15 C 3.468526 2.521720 2.784576 2.760655 1.521917 16 H 3.780840 2.784464 2.604172 3.127995 2.155752 17 H 4.294854 3.465149 3.784939 3.752644 2.155731 18 H 3.759324 2.761282 3.119222 2.552931 2.159938 19 O 2.665637 2.429322 3.376542 2.724582 1.441271 20 O 3.214313 2.852021 3.849351 2.562797 2.347204 21 H 2.992696 2.917689 3.982498 2.550799 2.817871 6 7 8 9 10 6 C 0.000000 7 H 1.100664 0.000000 8 H 1.095240 1.745711 0.000000 9 C 1.485534 2.133063 2.120665 0.000000 10 H 2.229763 2.812800 3.052410 1.081663 0.000000 11 C 2.572199 2.948353 2.745549 1.483760 2.219508 12 H 2.939406 2.900038 3.162496 2.148281 2.844021 13 H 2.814604 3.291844 2.541378 2.139752 3.039773 14 H 3.490961 3.931018 3.729992 2.143573 2.440863 15 C 2.525425 3.457307 2.760445 3.065267 3.136412 16 H 2.804416 3.804596 3.181795 2.775355 2.578572 17 H 2.733936 3.717399 2.519190 3.348280 3.690073 18 H 3.471881 4.279105 3.728510 4.081942 4.013848 19 O 2.294910 2.480026 2.445471 3.684073 4.107921 20 O 3.606528 3.830087 3.784880 4.868577 5.093926 21 H 3.995322 3.975099 4.306292 5.272914 5.450270 11 12 13 14 15 11 C 0.000000 12 H 1.098898 0.000000 13 H 1.094186 1.752443 0.000000 14 H 1.088977 1.761961 1.768905 0.000000 15 C 4.345664 5.107941 4.438233 4.899701 0.000000 16 H 4.013960 4.889097 4.229652 4.344248 1.089728 17 H 4.370117 5.177264 4.189507 4.975404 1.089725 18 H 5.412148 6.150807 5.526130 5.934213 1.088180 19 O 4.852576 5.165328 4.919093 5.755895 2.428801 20 O 6.145228 6.523133 6.229342 6.974013 2.817365 21 H 6.557690 6.805708 6.738361 7.407927 3.582208 16 17 18 19 20 16 H 0.000000 17 H 1.768747 0.000000 18 H 1.769370 1.769768 0.000000 19 O 3.370848 2.654229 2.726663 0.000000 20 O 3.826787 3.148638 2.527146 1.423789 0.000000 21 H 4.511659 4.027349 3.301375 1.868761 0.961787 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.724029 1.091673 -1.888036 2 6 0 -0.784280 1.349193 -0.829851 3 1 0 -0.060344 2.137144 -0.626742 4 1 0 -1.774185 1.749927 -0.616053 5 6 0 -0.508118 0.124974 0.033354 6 6 0 0.833451 -0.530028 -0.314415 7 1 0 0.805655 -0.807539 -1.379158 8 1 0 0.898080 -1.478219 0.229927 9 6 0 2.037736 0.291417 -0.028517 10 1 0 1.963669 1.370541 -0.027558 11 6 0 3.382000 -0.336664 -0.025088 12 1 0 3.681066 -0.662133 -1.031173 13 1 0 3.400199 -1.233463 0.601540 14 1 0 4.149474 0.346653 0.335374 15 6 0 -0.604358 0.446370 1.517831 16 1 0 0.144010 1.190083 1.790493 17 1 0 -0.429929 -0.452386 2.108857 18 1 0 -1.589810 0.838377 1.761455 19 8 0 -1.425569 -0.934172 -0.303924 20 8 0 -2.759967 -0.536009 -0.007235 21 1 0 -3.118148 -0.400782 -0.889536 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0490435 1.0383746 1.0202335 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 408.4811905125 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 408.4681932964 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.80D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p16-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.008172 0.000251 0.000007 Ang= 0.94 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) = -386.794611004 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0061 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003597 -0.000005409 0.000007654 2 6 -0.000036798 0.000008401 0.000033856 3 1 0.000017143 -0.000024389 -0.000021789 4 1 0.000019954 -0.000000111 -0.000010756 5 6 0.000040062 0.000056766 0.000022479 6 6 -0.000020186 -0.000012157 -0.000042440 7 1 0.000017332 0.000002352 0.000014439 8 1 -0.000001925 0.000012325 -0.000001469 9 6 0.000008680 -0.000011879 0.000015804 10 1 -0.000003725 0.000005181 -0.000012668 11 6 0.000020494 0.000001468 0.000000762 12 1 -0.000008848 0.000006135 0.000010501 13 1 -0.000001974 0.000014133 -0.000007264 14 1 -0.000010544 -0.000009992 -0.000003382 15 6 -0.000004659 -0.000038158 -0.000012588 16 1 -0.000026171 -0.000002612 0.000010223 17 1 0.000014220 0.000020487 0.000000817 18 1 0.000002572 -0.000001182 -0.000009873 19 8 -0.000016935 -0.000028278 0.000023657 20 8 -0.000013173 0.000020016 -0.000062006 21 1 0.000008079 -0.000013098 0.000044042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062006 RMS 0.000020357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045344 RMS 0.000011977 Search for a local minimum. Step number 15 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 13 14 15 DE= -1.05D-06 DEPred=-4.48D-07 R= 2.35D+00 TightC=F SS= 1.41D+00 RLast= 4.04D-02 DXNew= 8.5467D-01 1.2128D-01 Trust test= 2.35D+00 RLast= 4.04D-02 DXMaxT set to 5.08D-01 ITU= 1 1 1 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00059 0.00235 0.00354 0.00474 Eigenvalues --- 0.00758 0.00916 0.01286 0.03834 0.04397 Eigenvalues --- 0.05367 0.05575 0.05616 0.05667 0.05747 Eigenvalues --- 0.06850 0.07057 0.07245 0.07605 0.09943 Eigenvalues --- 0.13408 0.15340 0.15634 0.15844 0.15998 Eigenvalues --- 0.16002 0.16009 0.16021 0.16042 0.16087 Eigenvalues --- 0.16219 0.16524 0.17146 0.17782 0.21757 Eigenvalues --- 0.23359 0.26824 0.29492 0.29679 0.31246 Eigenvalues --- 0.32948 0.32981 0.33077 0.33709 0.33767 Eigenvalues --- 0.34067 0.34136 0.34197 0.34277 0.34368 Eigenvalues --- 0.34412 0.34938 0.35674 0.36468 0.37415 Eigenvalues --- 0.44237 0.57899 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.15657595D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.88640 -0.88357 -0.88243 1.21920 -0.33960 Iteration 1 RMS(Cart)= 0.00437813 RMS(Int)= 0.00001386 Iteration 2 RMS(Cart)= 0.00001550 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06119 -0.00001 0.00000 0.00001 0.00001 2.06120 R2 2.05816 -0.00001 0.00005 -0.00006 0.00000 2.05815 R3 2.05816 -0.00002 -0.00001 -0.00005 -0.00006 2.05811 R4 2.87841 -0.00002 -0.00019 0.00009 -0.00010 2.87831 R5 2.89676 0.00001 -0.00016 0.00001 -0.00015 2.89661 R6 2.87601 -0.00001 -0.00016 0.00009 -0.00007 2.87594 R7 2.72361 0.00003 0.00044 -0.00016 0.00029 2.72389 R8 2.07995 -0.00001 0.00003 -0.00003 -0.00001 2.07995 R9 2.06970 -0.00001 0.00004 0.00001 0.00005 2.06975 R10 2.80725 0.00000 -0.00008 0.00004 -0.00003 2.80722 R11 2.04405 0.00000 0.00008 -0.00005 0.00004 2.04408 R12 2.80390 0.00000 -0.00001 -0.00002 -0.00002 2.80388 R13 2.07662 -0.00001 0.00006 -0.00004 0.00002 2.07664 R14 2.06771 -0.00002 -0.00008 -0.00002 -0.00009 2.06762 R15 2.05787 -0.00002 0.00003 -0.00003 0.00000 2.05787 R16 2.05929 -0.00002 -0.00001 -0.00003 -0.00005 2.05924 R17 2.05928 -0.00002 0.00001 -0.00004 -0.00002 2.05926 R18 2.05636 -0.00001 0.00000 0.00000 0.00000 2.05636 R19 2.69057 0.00000 -0.00018 0.00004 -0.00014 2.69044 R20 1.81751 -0.00005 0.00003 -0.00005 -0.00002 1.81750 A1 1.89127 0.00000 -0.00018 -0.00009 -0.00027 1.89100 A2 1.90447 0.00000 0.00011 -0.00007 0.00004 1.90451 A3 1.92840 -0.00001 -0.00023 -0.00003 -0.00026 1.92814 A4 1.87689 0.00001 0.00008 0.00014 0.00023 1.87711 A5 1.93400 -0.00002 -0.00027 0.00000 -0.00027 1.93373 A6 1.92758 0.00002 0.00048 0.00005 0.00053 1.92811 A7 1.95361 -0.00002 -0.00017 0.00001 -0.00015 1.95346 A8 1.95150 0.00001 0.00001 0.00015 0.00015 1.95165 A9 1.92048 0.00001 0.00007 -0.00005 0.00002 1.92050 A10 1.94644 0.00002 0.00024 0.00012 0.00036 1.94680 A11 1.76196 0.00001 0.00020 -0.00022 -0.00002 1.76195 A12 1.92111 -0.00002 -0.00035 -0.00005 -0.00039 1.92072 A13 1.88084 0.00002 0.00015 0.00016 0.00031 1.88115 A14 1.88474 0.00000 -0.00007 0.00000 -0.00007 1.88467 A15 2.01479 -0.00001 -0.00012 0.00007 -0.00004 2.01475 A16 1.83796 0.00000 -0.00012 -0.00003 -0.00016 1.83781 A17 1.92417 -0.00001 0.00011 -0.00010 0.00001 1.92417 A18 1.91265 0.00001 0.00004 -0.00010 -0.00005 1.91259 A19 2.09016 -0.00001 -0.00019 0.00017 -0.00002 2.09013 A20 2.09536 0.00001 0.00015 -0.00016 -0.00001 2.09534 A21 2.07641 0.00000 -0.00038 0.00013 -0.00025 2.07616 A22 1.94961 -0.00001 0.00000 -0.00004 -0.00004 1.94957 A23 1.94264 0.00000 0.00005 -0.00002 0.00003 1.94267 A24 1.95374 0.00000 -0.00007 0.00002 -0.00006 1.95369 A25 1.85151 0.00000 0.00007 0.00003 0.00011 1.85162 A26 1.87245 0.00000 -0.00015 0.00005 -0.00011 1.87234 A27 1.88915 0.00000 0.00011 -0.00003 0.00008 1.88922 A28 1.92277 0.00003 0.00025 0.00009 0.00034 1.92311 A29 1.92275 0.00001 0.00008 0.00010 0.00018 1.92292 A30 1.93020 -0.00002 -0.00043 0.00001 -0.00042 1.92978 A31 1.89362 -0.00001 -0.00004 -0.00005 -0.00009 1.89353 A32 1.89657 -0.00001 0.00005 -0.00017 -0.00011 1.89646 A33 1.89720 0.00001 0.00008 0.00001 0.00010 1.89730 A34 1.92018 0.00000 0.00008 -0.00006 0.00002 1.92020 A35 1.76929 0.00002 0.00022 -0.00006 0.00016 1.76945 D1 0.95758 0.00000 0.00319 0.00098 0.00417 0.96175 D2 -3.12726 0.00001 0.00339 0.00127 0.00465 -3.12261 D3 -0.98671 0.00000 0.00299 0.00127 0.00427 -0.98245 D4 -1.13887 0.00001 0.00373 0.00112 0.00485 -1.13402 D5 1.05948 0.00003 0.00393 0.00140 0.00533 1.06481 D6 -3.08316 0.00001 0.00354 0.00141 0.00495 -3.07821 D7 3.06637 0.00000 0.00349 0.00091 0.00440 3.07077 D8 -1.01848 0.00001 0.00369 0.00119 0.00488 -1.01359 D9 1.12207 0.00000 0.00330 0.00120 0.00450 1.12657 D10 -1.01763 0.00001 0.00163 0.00091 0.00254 -1.01510 D11 -2.99502 0.00000 0.00173 0.00087 0.00260 -2.99242 D12 1.14128 0.00000 0.00181 0.00095 0.00276 1.14404 D13 3.06444 0.00000 0.00156 0.00061 0.00217 3.06661 D14 1.08705 -0.00001 0.00166 0.00057 0.00223 1.08929 D15 -1.05983 -0.00001 0.00174 0.00065 0.00239 -1.05743 D16 1.02455 0.00001 0.00175 0.00073 0.00248 1.02703 D17 -0.95284 0.00000 0.00185 0.00070 0.00255 -0.95029 D18 -3.09972 0.00000 0.00193 0.00078 0.00271 -3.09702 D19 -1.08057 0.00001 0.00318 0.00092 0.00410 -1.07648 D20 3.11409 0.00001 0.00301 0.00086 0.00387 3.11796 D21 1.01637 0.00001 0.00313 0.00077 0.00390 1.02027 D22 1.12169 0.00001 0.00315 0.00114 0.00429 1.12599 D23 -0.96683 0.00000 0.00298 0.00109 0.00407 -0.96276 D24 -3.06455 0.00000 0.00310 0.00100 0.00410 -3.06044 D25 3.06242 0.00001 0.00333 0.00091 0.00425 3.06667 D26 0.97389 0.00001 0.00317 0.00086 0.00403 0.97792 D27 -1.12382 0.00001 0.00329 0.00077 0.00406 -1.11977 D28 -1.10828 0.00000 0.00119 0.00086 0.00206 -1.10622 D29 3.10852 0.00002 0.00125 0.00098 0.00223 3.11076 D30 1.05008 0.00001 0.00101 0.00098 0.00199 1.05207 D31 -0.46814 -0.00001 -0.00022 0.00365 0.00343 -0.46471 D32 2.89576 0.00000 0.00204 0.00292 0.00496 2.90071 D33 1.66783 0.00000 -0.00001 0.00384 0.00382 1.67165 D34 -1.25146 0.00001 0.00225 0.00310 0.00535 -1.24612 D35 -2.60017 0.00000 -0.00008 0.00368 0.00360 -2.59656 D36 0.76373 0.00000 0.00218 0.00295 0.00513 0.76886 D37 1.18237 0.00000 0.00430 -0.00015 0.00415 1.18652 D38 -0.88372 0.00000 0.00417 -0.00015 0.00402 -0.87970 D39 -3.00054 0.00000 0.00405 -0.00011 0.00394 -2.99660 D40 -1.73866 0.00000 0.00652 -0.00089 0.00564 -1.73302 D41 2.47844 0.00001 0.00639 -0.00089 0.00551 2.48394 D42 0.36161 0.00000 0.00627 -0.00084 0.00543 0.36704 D43 1.88069 0.00000 -0.00217 0.00087 -0.00130 1.87939 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.019505 0.001800 NO RMS Displacement 0.004378 0.001200 NO Predicted change in Energy=-2.185672D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.733550 1.414180 -1.644748 2 6 0 -0.788635 1.468836 -0.556773 3 1 0 -0.063929 2.205794 -0.213415 4 1 0 -1.777632 1.820971 -0.266890 5 6 0 -0.506738 0.105057 0.060137 6 6 0 0.836375 -0.467584 -0.406415 7 1 0 0.808803 -0.537344 -1.504517 8 1 0 0.904137 -1.501959 -0.052748 9 6 0 2.038461 0.287848 0.030702 10 1 0 1.960523 1.346111 0.240557 11 6 0 3.385121 -0.322891 -0.091816 12 1 0 3.683632 -0.441071 -1.142779 13 1 0 3.407930 -1.325994 0.344533 14 1 0 4.150585 0.278644 0.396136 15 6 0 -0.601949 0.140458 1.578623 16 1 0 0.141199 0.825392 1.986117 17 1 0 -0.419493 -0.852041 1.989880 18 1 0 -1.589863 0.471945 1.892111 19 8 0 -1.421205 -0.875160 -0.469604 20 8 0 -2.756651 -0.543521 -0.104133 21 1 0 -3.115230 -0.245580 -0.945363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090739 0.000000 3 H 1.767416 1.089128 0.000000 4 H 1.775973 1.089103 1.757193 0.000000 5 C 2.161453 1.523134 2.164257 2.160204 0.000000 6 C 2.745754 2.532387 2.827498 3.477065 1.532821 7 H 2.491377 2.734005 3.154902 3.712548 2.142772 8 H 3.704098 3.456174 3.835413 4.275465 2.141450 9 C 3.429257 3.119668 2.856248 4.123299 2.551924 10 H 3.288927 2.865077 2.245785 3.802210 2.767697 11 C 4.732068 4.565820 4.278432 5.592926 3.918265 12 H 4.817201 4.898196 4.681221 5.975736 4.393685 13 H 5.349546 5.121970 4.983837 6.096497 4.177728 14 H 5.413818 5.169186 4.674140 6.161342 4.672653 15 C 3.468402 2.521777 2.786841 2.759036 1.521880 16 H 3.780878 2.782966 2.604905 3.122360 2.155947 17 H 4.294754 3.465282 3.785669 3.752672 2.155819 18 H 3.759050 2.762751 3.125372 2.552728 2.159606 19 O 2.663627 2.429416 3.376404 2.727133 1.441422 20 O 3.209209 2.850886 3.849861 2.564330 2.347285 21 H 2.986024 2.916037 3.981886 2.553454 2.817482 6 7 8 9 10 6 C 0.000000 7 H 1.100661 0.000000 8 H 1.095264 1.745624 0.000000 9 C 1.485516 2.133049 2.120628 0.000000 10 H 2.229747 2.814098 3.051800 1.081682 0.000000 11 C 2.572162 2.946036 2.747182 1.483748 2.219352 12 H 2.941056 2.899097 3.168477 2.148248 2.841961 13 H 2.813127 3.285790 2.541215 2.139724 3.040714 14 H 3.490693 3.930118 3.729808 2.143524 2.441324 15 C 2.525642 3.457657 2.761738 3.064237 3.132138 16 H 2.807003 3.806215 3.186786 2.777086 2.574504 17 H 2.732625 3.717332 2.519270 3.343540 3.681913 18 H 3.471681 4.278942 3.728110 4.082092 4.012112 19 O 2.294946 2.481552 2.444148 3.684044 4.107853 20 O 3.606519 3.830611 3.784523 4.868517 5.093256 21 H 3.994362 3.974395 4.304714 5.272360 5.450061 11 12 13 14 15 11 C 0.000000 12 H 1.098908 0.000000 13 H 1.094137 1.752483 0.000000 14 H 1.088979 1.761901 1.768915 0.000000 15 C 4.347618 5.109835 4.444388 4.899383 0.000000 16 H 4.019875 4.893134 4.242027 4.347661 1.089704 17 H 4.369044 5.178618 4.192966 4.970320 1.089713 18 H 5.414628 6.152553 5.532225 5.935322 1.088179 19 O 4.852679 5.167297 4.917988 5.755485 2.428558 20 O 6.145746 6.524303 6.230218 6.973961 2.818198 21 H 6.556606 6.804537 6.736671 7.407193 3.582752 16 17 18 19 20 16 H 0.000000 17 H 1.768663 0.000000 18 H 1.769276 1.769820 0.000000 19 O 3.370986 2.655753 2.724121 0.000000 20 O 3.826304 3.153155 2.525382 1.423717 0.000000 21 H 4.510530 4.031184 3.300431 1.868807 0.961777 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.728321 1.071290 -1.898300 2 6 0 -0.784516 1.340664 -0.842842 3 1 0 -0.057663 2.128752 -0.651002 4 1 0 -1.772629 1.746399 -0.630338 5 6 0 -0.508099 0.125317 0.032637 6 6 0 0.833572 -0.532686 -0.308672 7 1 0 0.807071 -0.818608 -1.371216 8 1 0 0.897316 -1.476658 0.243104 9 6 0 2.037754 0.290579 -0.027706 10 1 0 1.963244 1.369683 -0.031892 11 6 0 3.382429 -0.336593 -0.024248 12 1 0 3.681783 -0.661666 -1.030386 13 1 0 3.401229 -1.233384 0.602289 14 1 0 4.149395 0.347288 0.336232 15 6 0 -0.605000 0.461268 1.513807 16 1 0 0.140036 1.211018 1.778856 17 1 0 -0.426487 -0.430608 2.113945 18 1 0 -1.592130 0.851440 1.753543 19 8 0 -1.425333 -0.937542 -0.294031 20 8 0 -2.760054 -0.535816 -0.004021 21 1 0 -3.116590 -0.409375 -0.888278 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0494191 1.0382586 1.0201505 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 408.4808185826 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 408.4678207630 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.80D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p16-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004523 0.000027 -0.000048 Ang= 0.52 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -386.794611588 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0061 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003128 -0.000003959 0.000003478 2 6 -0.000001385 0.000029569 0.000024401 3 1 0.000007321 -0.000011184 -0.000012413 4 1 0.000009644 -0.000008233 -0.000010236 5 6 -0.000044998 -0.000015897 -0.000011902 6 6 -0.000002249 -0.000026951 -0.000024155 7 1 0.000007027 0.000009387 0.000014096 8 1 -0.000001887 0.000009186 0.000003118 9 6 0.000015656 0.000013123 -0.000003908 10 1 -0.000004435 0.000001133 0.000000424 11 6 0.000014064 -0.000004160 0.000001378 12 1 -0.000004940 0.000003615 0.000006838 13 1 -0.000000236 0.000007650 -0.000000674 14 1 -0.000002468 -0.000005930 -0.000002754 15 6 0.000006825 -0.000021108 -0.000003963 16 1 -0.000010722 0.000003310 0.000009128 17 1 0.000005495 0.000012355 -0.000003152 18 1 0.000003545 0.000003619 -0.000002630 19 8 0.000032832 0.000001147 0.000009256 20 8 -0.000039497 0.000012091 -0.000025393 21 1 0.000013537 -0.000008763 0.000029062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044998 RMS 0.000014199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033023 RMS 0.000007462 Search for a local minimum. Step number 16 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 13 14 15 16 DE= -5.83D-07 DEPred=-2.19D-07 R= 2.67D+00 Trust test= 2.67D+00 RLast= 2.61D-02 DXMaxT set to 5.08D-01 ITU= 0 1 1 1 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00027 0.00059 0.00132 0.00352 0.00459 Eigenvalues --- 0.00744 0.00918 0.01244 0.03837 0.04465 Eigenvalues --- 0.05413 0.05503 0.05616 0.05664 0.05694 Eigenvalues --- 0.06969 0.07058 0.07250 0.07623 0.09940 Eigenvalues --- 0.13415 0.15463 0.15671 0.15939 0.15999 Eigenvalues --- 0.16005 0.16011 0.16024 0.16052 0.16096 Eigenvalues --- 0.16281 0.16525 0.17138 0.17534 0.21780 Eigenvalues --- 0.23271 0.26951 0.29477 0.29702 0.31220 Eigenvalues --- 0.32957 0.32987 0.33117 0.33706 0.33772 Eigenvalues --- 0.34070 0.34139 0.34223 0.34278 0.34369 Eigenvalues --- 0.34431 0.34972 0.35520 0.36926 0.38507 Eigenvalues --- 0.44388 0.58816 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.12886134D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34386 -0.25590 -0.30627 0.32055 -0.10225 Iteration 1 RMS(Cart)= 0.00137011 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06120 0.00000 0.00000 0.00000 0.00000 2.06120 R2 2.05815 -0.00001 -0.00001 0.00000 -0.00002 2.05814 R3 2.05811 -0.00001 -0.00004 0.00000 -0.00004 2.05806 R4 2.87831 0.00000 -0.00004 0.00003 -0.00001 2.87829 R5 2.89661 0.00002 -0.00002 0.00005 0.00003 2.89664 R6 2.87594 0.00000 -0.00001 -0.00002 -0.00003 2.87590 R7 2.72389 -0.00001 0.00011 -0.00009 0.00002 2.72392 R8 2.07995 -0.00001 -0.00002 -0.00003 -0.00004 2.07990 R9 2.06975 -0.00001 -0.00002 0.00001 0.00000 2.06975 R10 2.80722 0.00002 0.00001 0.00006 0.00007 2.80729 R11 2.04408 0.00000 0.00001 0.00000 0.00001 2.04409 R12 2.80388 0.00001 0.00000 0.00002 0.00002 2.80389 R13 2.07664 -0.00001 -0.00001 -0.00001 -0.00002 2.07662 R14 2.06762 -0.00001 -0.00003 0.00001 -0.00002 2.06760 R15 2.05787 -0.00001 -0.00001 0.00000 -0.00002 2.05786 R16 2.05924 0.00000 -0.00001 0.00001 0.00000 2.05924 R17 2.05926 -0.00001 -0.00001 -0.00002 -0.00003 2.05923 R18 2.05636 0.00000 -0.00001 0.00001 0.00000 2.05636 R19 2.69044 0.00003 -0.00001 0.00005 0.00004 2.69048 R20 1.81750 -0.00003 -0.00003 -0.00002 -0.00005 1.81745 A1 1.89100 0.00000 -0.00009 -0.00003 -0.00012 1.89088 A2 1.90451 0.00000 0.00000 -0.00003 -0.00003 1.90448 A3 1.92814 -0.00001 -0.00010 -0.00008 -0.00017 1.92797 A4 1.87711 0.00001 0.00012 0.00008 0.00020 1.87732 A5 1.93373 0.00000 -0.00010 0.00002 -0.00007 1.93366 A6 1.92811 0.00000 0.00017 0.00003 0.00020 1.92831 A7 1.95346 -0.00001 -0.00007 -0.00007 -0.00014 1.95332 A8 1.95165 0.00000 0.00008 -0.00006 0.00001 1.95167 A9 1.92050 0.00001 0.00004 0.00007 0.00011 1.92061 A10 1.94680 0.00000 0.00007 -0.00001 0.00005 1.94685 A11 1.76195 0.00000 -0.00003 0.00010 0.00007 1.76202 A12 1.92072 -0.00001 -0.00010 0.00000 -0.00010 1.92062 A13 1.88115 0.00000 0.00010 -0.00001 0.00009 1.88124 A14 1.88467 0.00000 -0.00003 -0.00001 -0.00004 1.88463 A15 2.01475 0.00000 -0.00006 0.00005 -0.00001 2.01473 A16 1.83781 0.00000 0.00002 0.00002 0.00004 1.83785 A17 1.92417 -0.00001 0.00000 -0.00006 -0.00007 1.92411 A18 1.91259 0.00000 -0.00002 0.00001 -0.00001 1.91258 A19 2.09013 0.00000 -0.00007 0.00008 0.00002 2.09015 A20 2.09534 0.00000 0.00002 -0.00005 -0.00003 2.09531 A21 2.07616 0.00000 -0.00005 0.00007 0.00002 2.07618 A22 1.94957 -0.00001 -0.00004 -0.00001 -0.00005 1.94952 A23 1.94267 0.00000 0.00000 -0.00001 -0.00001 1.94266 A24 1.95369 0.00001 0.00000 0.00003 0.00003 1.95372 A25 1.85162 0.00000 0.00002 0.00000 0.00003 1.85165 A26 1.87234 0.00000 0.00000 0.00001 0.00001 1.87235 A27 1.88922 0.00000 0.00001 -0.00002 -0.00001 1.88921 A28 1.92311 0.00002 0.00012 0.00007 0.00019 1.92330 A29 1.92292 0.00000 0.00009 -0.00002 0.00006 1.92299 A30 1.92978 -0.00001 -0.00014 -0.00003 -0.00018 1.92961 A31 1.89353 -0.00001 -0.00004 0.00001 -0.00003 1.89350 A32 1.89646 -0.00001 -0.00007 -0.00005 -0.00012 1.89633 A33 1.89730 0.00000 0.00004 0.00003 0.00007 1.89737 A34 1.92020 0.00001 0.00003 -0.00001 0.00002 1.92022 A35 1.76945 0.00000 0.00000 0.00004 0.00003 1.76948 D1 0.96175 0.00000 0.00159 0.00043 0.00202 0.96377 D2 -3.12261 0.00000 0.00168 0.00030 0.00199 -3.12062 D3 -0.98245 0.00000 0.00164 0.00031 0.00195 -0.98050 D4 -1.13402 0.00001 0.00184 0.00049 0.00233 -1.13169 D5 1.06481 0.00001 0.00193 0.00037 0.00230 1.06711 D6 -3.07821 0.00001 0.00188 0.00038 0.00226 -3.07596 D7 3.07077 0.00000 0.00163 0.00036 0.00200 3.07276 D8 -1.01359 0.00000 0.00173 0.00023 0.00196 -1.01163 D9 1.12657 0.00000 0.00168 0.00024 0.00192 1.12849 D10 -1.01510 0.00000 0.00099 0.00001 0.00100 -1.01410 D11 -2.99242 0.00000 0.00094 -0.00001 0.00092 -2.99150 D12 1.14404 -0.00001 0.00102 -0.00005 0.00097 1.14502 D13 3.06661 0.00000 0.00089 0.00016 0.00105 3.06766 D14 1.08929 0.00000 0.00084 0.00014 0.00098 1.09026 D15 -1.05743 0.00000 0.00092 0.00010 0.00103 -1.05641 D16 1.02703 0.00001 0.00100 0.00011 0.00111 1.02814 D17 -0.95029 0.00000 0.00094 0.00009 0.00103 -0.94926 D18 -3.09702 0.00000 0.00103 0.00005 0.00108 -3.09593 D19 -1.07648 0.00001 0.00158 0.00046 0.00204 -1.07444 D20 3.11796 0.00001 0.00150 0.00042 0.00192 3.11987 D21 1.02027 0.00001 0.00148 0.00042 0.00190 1.02217 D22 1.12599 0.00000 0.00160 0.00030 0.00190 1.12789 D23 -0.96276 0.00000 0.00152 0.00026 0.00178 -0.96098 D24 -3.06044 0.00000 0.00150 0.00026 0.00176 -3.05869 D25 3.06667 0.00000 0.00155 0.00041 0.00196 3.06863 D26 0.97792 0.00000 0.00147 0.00037 0.00183 0.97975 D27 -1.11977 0.00000 0.00145 0.00037 0.00181 -1.11795 D28 -1.10622 0.00000 0.00085 -0.00017 0.00068 -1.10554 D29 3.11076 0.00001 0.00092 -0.00017 0.00076 3.11151 D30 1.05207 0.00000 0.00090 -0.00020 0.00070 1.05277 D31 -0.46471 0.00000 -0.00040 0.00154 0.00115 -0.46356 D32 2.90071 0.00000 0.00014 0.00098 0.00112 2.90183 D33 1.67165 0.00000 -0.00031 0.00152 0.00121 1.67285 D34 -1.24612 0.00000 0.00023 0.00095 0.00118 -1.24494 D35 -2.59656 0.00000 -0.00030 0.00151 0.00121 -2.59535 D36 0.76886 0.00000 0.00023 0.00095 0.00119 0.77005 D37 1.18652 0.00000 0.00043 -0.00010 0.00033 1.18686 D38 -0.87970 0.00000 0.00043 -0.00009 0.00034 -0.87936 D39 -2.99660 0.00000 0.00041 -0.00008 0.00034 -2.99626 D40 -1.73302 0.00000 0.00096 -0.00066 0.00031 -1.73272 D41 2.48394 0.00000 0.00096 -0.00065 0.00031 2.48425 D42 0.36704 0.00000 0.00094 -0.00064 0.00031 0.36735 D43 1.87939 0.00000 -0.00059 -0.00051 -0.00110 1.87829 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005060 0.001800 NO RMS Displacement 0.001370 0.001200 NO Predicted change in Energy=-5.737741D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.735585 1.412902 -1.645145 2 6 0 -0.788723 1.468547 -0.557121 3 1 0 -0.062600 2.205033 -0.215777 4 1 0 -1.776877 1.821838 -0.265862 5 6 0 -0.506813 0.104979 0.060235 6 6 0 0.836367 -0.467611 -0.406229 7 1 0 0.809243 -0.536727 -1.504360 8 1 0 0.903828 -1.502186 -0.053093 9 6 0 2.038456 0.287391 0.031743 10 1 0 1.960394 1.345325 0.243234 11 6 0 3.385183 -0.322969 -0.092032 12 1 0 3.683540 -0.439193 -1.143247 13 1 0 3.408151 -1.326846 0.342496 14 1 0 4.150649 0.277746 0.396907 15 6 0 -0.602007 0.140861 1.578694 16 1 0 0.139694 0.827452 1.986031 17 1 0 -0.417636 -0.851063 1.990433 18 1 0 -1.590585 0.470623 1.891908 19 8 0 -1.421248 -0.875530 -0.469049 20 8 0 -2.756814 -0.543371 -0.104398 21 1 0 -3.114723 -0.245110 -0.945772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090741 0.000000 3 H 1.767335 1.089120 0.000000 4 H 1.775934 1.089080 1.757297 0.000000 5 C 2.161324 1.523128 2.164193 2.160325 0.000000 6 C 2.746321 2.532271 2.826206 3.477115 1.532835 7 H 2.491459 2.733474 3.152428 3.712779 2.142837 8 H 3.704057 3.456013 3.834569 4.275580 2.141432 9 C 3.431331 3.120069 2.855355 4.123089 2.551956 10 H 3.292240 2.865903 2.245505 3.801768 2.767500 11 C 4.733512 4.565888 4.277068 5.592609 3.918413 12 H 4.817761 4.897362 4.678215 5.974799 4.393581 13 H 5.350466 5.122235 4.983167 6.096624 4.178126 14 H 5.416072 5.169678 4.673466 6.161091 4.672810 15 C 3.468295 2.521769 2.787811 2.758331 1.521863 16 H 3.780781 2.782191 2.605113 3.119787 2.156068 17 H 4.294655 3.465304 3.785913 3.752706 2.155837 18 H 3.758944 2.763436 3.128139 2.552735 2.159464 19 O 2.662753 2.429514 3.376379 2.728287 1.441434 20 O 3.207223 2.850641 3.850314 2.565261 2.347332 21 H 2.983022 2.915123 3.981400 2.554287 2.817056 6 7 8 9 10 6 C 0.000000 7 H 1.100638 0.000000 8 H 1.095262 1.745633 0.000000 9 C 1.485552 2.133013 2.120651 0.000000 10 H 2.229793 2.814489 3.051631 1.081686 0.000000 11 C 2.572178 2.945476 2.747578 1.483757 2.219376 12 H 2.941155 2.898533 3.169414 2.148215 2.841842 13 H 2.812995 3.284735 2.541430 2.139718 3.040781 14 H 3.490708 3.929780 3.729946 2.143548 2.441425 15 C 2.525684 3.457741 2.762222 3.063751 3.130509 16 H 2.808104 3.806850 3.188909 2.777805 2.573029 17 H 2.731950 3.717206 2.519172 3.341396 3.678566 18 H 3.471573 4.278852 3.727882 4.082123 4.011568 19 O 2.295032 2.482287 2.443706 3.684119 4.107925 20 O 3.606632 3.831019 3.784477 4.868605 5.093140 21 H 3.993961 3.974239 4.304169 5.272034 5.449773 11 12 13 14 15 11 C 0.000000 12 H 1.098899 0.000000 13 H 1.094126 1.752484 0.000000 14 H 1.088971 1.761892 1.768892 0.000000 15 C 4.347890 5.109926 4.445640 4.899296 0.000000 16 H 4.021816 4.894447 4.245587 4.349166 1.089703 17 H 4.367719 5.177763 4.192697 4.968175 1.089695 18 H 5.415171 6.152750 5.533438 5.935824 1.088179 19 O 4.852757 5.167571 4.917864 5.755516 2.428468 20 O 6.145963 6.524433 6.230597 6.974137 2.818539 21 H 6.556196 6.803899 6.736295 7.406874 3.582686 16 17 18 19 20 16 H 0.000000 17 H 1.768629 0.000000 18 H 1.769196 1.769851 0.000000 19 O 3.371069 2.656481 2.723036 0.000000 20 O 3.826070 3.155114 2.524581 1.423740 0.000000 21 H 4.509666 4.032710 3.299651 1.868836 0.961753 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.730474 1.066014 -1.900734 2 6 0 -0.784665 1.338564 -0.845985 3 1 0 -0.056411 2.126206 -0.657711 4 1 0 -1.771934 1.746114 -0.633151 5 6 0 -0.508140 0.125355 0.032410 6 6 0 0.833601 -0.533247 -0.307526 7 1 0 0.807496 -0.820766 -1.369626 8 1 0 0.897109 -1.476363 0.245737 9 6 0 2.037770 0.290395 -0.027429 10 1 0 1.963096 1.369490 -0.032198 11 6 0 3.382536 -0.336603 -0.024048 12 1 0 3.681695 -0.661901 -1.030161 13 1 0 3.401564 -1.233206 0.602731 14 1 0 4.149499 0.347450 0.336087 15 6 0 -0.604947 0.464863 1.512758 16 1 0 0.138639 1.216787 1.775707 17 1 0 -0.424451 -0.425098 2.115109 18 1 0 -1.592746 0.853759 1.751813 19 8 0 -1.425328 -0.938411 -0.291475 20 8 0 -2.760163 -0.535781 -0.003132 21 1 0 -3.116083 -0.410917 -0.887834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0495680 1.0382149 1.0201144 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 408.4790393796 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 408.4660409390 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.80D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p16-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001097 -0.000014 -0.000011 Ang= 0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -386.794611670 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0061 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001638 0.000000339 -0.000001423 2 6 0.000001578 0.000011254 0.000000486 3 1 -0.000001542 -0.000003909 -0.000002757 4 1 0.000000751 -0.000001186 -0.000002926 5 6 -0.000026940 -0.000017863 -0.000003501 6 6 0.000002090 -0.000011744 -0.000008980 7 1 0.000001884 0.000002179 0.000002924 8 1 0.000000094 0.000003516 0.000002068 9 6 0.000004739 0.000007330 -0.000005766 10 1 -0.000001299 -0.000002623 0.000002502 11 6 0.000000776 -0.000001883 0.000000901 12 1 -0.000000305 0.000001169 0.000002005 13 1 -0.000000009 0.000002081 0.000000464 14 1 -0.000000419 -0.000000126 -0.000000722 15 6 0.000002453 -0.000004305 0.000005677 16 1 -0.000003395 -0.000000456 0.000000506 17 1 0.000000373 0.000001442 0.000001769 18 1 0.000001720 0.000000732 0.000000778 19 8 0.000024173 0.000014858 0.000004991 20 8 -0.000009055 0.000002187 -0.000002941 21 1 0.000003972 -0.000002994 0.000003946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026940 RMS 0.000006507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024862 RMS 0.000003402 Search for a local minimum. Step number 17 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 13 14 15 16 17 DE= -8.26D-08 DEPred=-5.74D-08 R= 1.44D+00 Trust test= 1.44D+00 RLast= 9.61D-03 DXMaxT set to 5.08D-01 ITU= 0 0 1 1 1 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00053 0.00129 0.00352 0.00449 Eigenvalues --- 0.00764 0.00925 0.01242 0.03838 0.04501 Eigenvalues --- 0.05357 0.05453 0.05617 0.05645 0.05669 Eigenvalues --- 0.06994 0.07057 0.07243 0.07654 0.09930 Eigenvalues --- 0.13366 0.15490 0.15656 0.15886 0.15994 Eigenvalues --- 0.16001 0.16007 0.16017 0.16030 0.16136 Eigenvalues --- 0.16206 0.16453 0.17145 0.17383 0.21799 Eigenvalues --- 0.23229 0.27010 0.29488 0.29773 0.31364 Eigenvalues --- 0.32936 0.32972 0.33047 0.33706 0.33739 Eigenvalues --- 0.34071 0.34138 0.34207 0.34275 0.34366 Eigenvalues --- 0.34433 0.34910 0.35346 0.36490 0.37854 Eigenvalues --- 0.44659 0.57368 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.00639294D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.18604 -0.15706 -0.14398 0.16996 -0.05496 Iteration 1 RMS(Cart)= 0.00033501 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06120 0.00000 0.00000 0.00001 0.00001 2.06121 R2 2.05814 0.00000 -0.00001 -0.00001 -0.00001 2.05812 R3 2.05806 0.00000 -0.00001 0.00000 -0.00001 2.05805 R4 2.87829 0.00001 0.00001 0.00002 0.00003 2.87833 R5 2.89664 0.00001 0.00003 -0.00001 0.00002 2.89666 R6 2.87590 0.00001 0.00000 0.00002 0.00003 2.87593 R7 2.72392 -0.00002 -0.00004 -0.00004 -0.00008 2.72384 R8 2.07990 0.00000 -0.00001 0.00000 -0.00001 2.07989 R9 2.06975 0.00000 0.00000 0.00001 0.00000 2.06975 R10 2.80729 0.00000 0.00002 -0.00001 0.00001 2.80730 R11 2.04409 0.00000 0.00000 -0.00001 -0.00002 2.04408 R12 2.80389 0.00000 0.00000 -0.00001 0.00000 2.80389 R13 2.07662 0.00000 -0.00001 0.00000 -0.00001 2.07661 R14 2.06760 0.00000 0.00000 0.00000 0.00001 2.06761 R15 2.05786 0.00000 -0.00001 0.00000 -0.00001 2.05785 R16 2.05924 0.00000 0.00000 -0.00001 -0.00001 2.05923 R17 2.05923 0.00000 -0.00001 0.00001 0.00000 2.05922 R18 2.05636 0.00000 0.00000 -0.00001 0.00000 2.05636 R19 2.69048 0.00001 0.00002 0.00000 0.00002 2.69050 R20 1.81745 -0.00001 -0.00001 0.00000 -0.00001 1.81744 A1 1.89088 0.00000 -0.00001 -0.00001 -0.00002 1.89086 A2 1.90448 0.00000 -0.00002 -0.00001 -0.00002 1.90445 A3 1.92797 0.00000 -0.00002 0.00000 -0.00002 1.92795 A4 1.87732 0.00000 0.00004 0.00000 0.00004 1.87736 A5 1.93366 0.00000 0.00000 -0.00001 -0.00001 1.93365 A6 1.92831 0.00000 0.00001 0.00002 0.00003 1.92834 A7 1.95332 0.00000 -0.00001 -0.00003 -0.00004 1.95328 A8 1.95167 0.00000 0.00000 0.00003 0.00003 1.95169 A9 1.92061 0.00000 0.00001 0.00000 0.00001 1.92062 A10 1.94685 0.00000 0.00001 0.00000 0.00000 1.94685 A11 1.76202 0.00000 0.00000 -0.00003 -0.00002 1.76199 A12 1.92062 0.00000 -0.00001 0.00003 0.00001 1.92063 A13 1.88124 0.00000 0.00001 0.00002 0.00003 1.88127 A14 1.88463 0.00000 0.00000 -0.00001 -0.00001 1.88462 A15 2.01473 0.00000 0.00001 0.00001 0.00002 2.01475 A16 1.83785 0.00000 0.00002 -0.00001 0.00001 1.83786 A17 1.92411 0.00000 -0.00003 0.00001 -0.00002 1.92408 A18 1.91258 0.00000 -0.00001 -0.00001 -0.00002 1.91256 A19 2.09015 0.00000 0.00002 0.00004 0.00006 2.09021 A20 2.09531 0.00000 -0.00002 -0.00002 -0.00004 2.09527 A21 2.07618 0.00000 0.00004 0.00003 0.00007 2.07625 A22 1.94952 0.00000 -0.00001 0.00000 -0.00001 1.94952 A23 1.94266 0.00000 -0.00001 0.00000 -0.00001 1.94265 A24 1.95372 0.00000 0.00002 0.00000 0.00001 1.95373 A25 1.85165 0.00000 0.00000 -0.00001 -0.00001 1.85164 A26 1.87235 0.00000 0.00002 0.00001 0.00003 1.87238 A27 1.88921 0.00000 -0.00001 0.00000 -0.00001 1.88920 A28 1.92330 0.00000 0.00002 0.00001 0.00003 1.92333 A29 1.92299 0.00000 0.00001 0.00002 0.00003 1.92302 A30 1.92961 0.00000 0.00000 -0.00002 -0.00002 1.92959 A31 1.89350 0.00000 0.00000 0.00000 -0.00001 1.89350 A32 1.89633 0.00000 -0.00003 -0.00001 -0.00004 1.89629 A33 1.89737 0.00000 0.00001 0.00000 0.00001 1.89738 A34 1.92022 0.00000 -0.00001 0.00003 0.00002 1.92024 A35 1.76948 0.00000 0.00001 -0.00004 -0.00003 1.76945 D1 0.96377 0.00000 0.00019 0.00008 0.00027 0.96404 D2 -3.12062 0.00000 0.00019 0.00007 0.00027 -3.12036 D3 -0.98050 0.00000 0.00018 0.00012 0.00031 -0.98019 D4 -1.13169 0.00000 0.00022 0.00009 0.00031 -1.13138 D5 1.06711 0.00000 0.00022 0.00009 0.00031 1.06741 D6 -3.07596 0.00000 0.00021 0.00014 0.00035 -3.07560 D7 3.07276 0.00000 0.00016 0.00008 0.00025 3.07301 D8 -1.01163 0.00000 0.00016 0.00008 0.00024 -1.01139 D9 1.12849 0.00000 0.00016 0.00013 0.00029 1.12878 D10 -1.01410 0.00000 0.00006 0.00005 0.00011 -1.01399 D11 -2.99150 0.00000 0.00003 0.00006 0.00009 -2.99141 D12 1.14502 0.00000 0.00003 0.00008 0.00011 1.14513 D13 3.06766 0.00000 0.00006 0.00004 0.00010 3.06777 D14 1.09026 0.00000 0.00003 0.00005 0.00008 1.09034 D15 -1.05641 0.00000 0.00003 0.00007 0.00010 -1.05630 D16 1.02814 0.00000 0.00007 0.00003 0.00010 1.02824 D17 -0.94926 0.00000 0.00004 0.00004 0.00008 -0.94919 D18 -3.09593 0.00000 0.00004 0.00006 0.00010 -3.09583 D19 -1.07444 0.00000 0.00020 0.00007 0.00027 -1.07417 D20 3.11987 0.00000 0.00018 0.00006 0.00024 3.12011 D21 1.02217 0.00000 0.00017 0.00005 0.00022 1.02239 D22 1.12789 0.00000 0.00019 0.00005 0.00024 1.12813 D23 -0.96098 0.00000 0.00018 0.00004 0.00021 -0.96077 D24 -3.05869 0.00000 0.00016 0.00003 0.00020 -3.05849 D25 3.06863 0.00000 0.00019 0.00003 0.00022 3.06885 D26 0.97975 0.00000 0.00018 0.00002 0.00019 0.97995 D27 -1.11795 0.00000 0.00016 0.00001 0.00018 -1.11777 D28 -1.10554 0.00000 0.00005 0.00005 0.00011 -1.10544 D29 3.11151 0.00000 0.00006 0.00010 0.00016 3.11167 D30 1.05277 0.00000 0.00005 0.00011 0.00016 1.05293 D31 -0.46356 0.00000 0.00023 0.00071 0.00094 -0.46262 D32 2.90183 0.00000 0.00003 0.00043 0.00047 2.90230 D33 1.67285 0.00000 0.00023 0.00074 0.00097 1.67383 D34 -1.24494 0.00000 0.00003 0.00047 0.00050 -1.24444 D35 -2.59535 0.00000 0.00023 0.00073 0.00096 -2.59439 D36 0.77005 0.00000 0.00003 0.00046 0.00049 0.77053 D37 1.18686 0.00000 -0.00039 -0.00008 -0.00048 1.18638 D38 -0.87936 0.00000 -0.00038 -0.00008 -0.00045 -0.87981 D39 -2.99626 0.00000 -0.00037 -0.00007 -0.00044 -2.99670 D40 -1.73272 0.00000 -0.00059 -0.00036 -0.00094 -1.73366 D41 2.48425 0.00000 -0.00057 -0.00035 -0.00092 2.48333 D42 0.36735 0.00000 -0.00056 -0.00035 -0.00091 0.36644 D43 1.87829 0.00000 0.00007 -0.00014 -0.00006 1.87823 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002185 0.001800 NO RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-3.783869D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.735753 1.412712 -1.645212 2 6 0 -0.788687 1.468518 -0.557183 3 1 0 -0.062381 2.204931 -0.216095 4 1 0 -1.776742 1.821988 -0.265820 5 6 0 -0.506838 0.104974 0.060296 6 6 0 0.836373 -0.467639 -0.406087 7 1 0 0.809368 -0.536722 -1.504216 8 1 0 0.903773 -1.502221 -0.052961 9 6 0 2.038465 0.287297 0.032007 10 1 0 1.960307 1.345036 0.244391 11 6 0 3.385202 -0.322936 -0.092270 12 1 0 3.683164 -0.439137 -1.143593 13 1 0 3.408414 -1.326820 0.342239 14 1 0 4.150797 0.277823 0.396400 15 6 0 -0.602104 0.140932 1.578762 16 1 0 0.139401 0.827722 1.986111 17 1 0 -0.417540 -0.850913 1.990599 18 1 0 -1.590765 0.470517 1.891895 19 8 0 -1.421196 -0.875551 -0.468982 20 8 0 -2.756828 -0.543309 -0.104605 21 1 0 -3.114540 -0.245111 -0.946078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090744 0.000000 3 H 1.767319 1.089112 0.000000 4 H 1.775919 1.089075 1.757314 0.000000 5 C 2.161327 1.523145 2.164198 2.160357 0.000000 6 C 2.746403 2.532263 2.826037 3.477130 1.532846 7 H 2.491499 2.733430 3.152120 3.712829 2.142865 8 H 3.704071 3.456003 3.834455 4.275609 2.141432 9 C 3.431604 3.120132 2.855246 4.123079 2.551982 10 H 3.293010 2.866137 2.245603 3.801754 2.767391 11 C 4.733537 4.565830 4.276830 5.592538 3.918465 12 H 4.817446 4.896987 4.677655 5.974424 4.393350 13 H 5.350618 5.122357 4.983113 6.096767 4.178365 14 H 5.416135 5.169679 4.673303 6.161063 4.672945 15 C 3.468327 2.521817 2.787993 2.758297 1.521876 16 H 3.780822 2.782142 2.605213 3.119513 2.156097 17 H 4.294692 3.465359 3.786004 3.752767 2.155868 18 H 3.758976 2.763570 3.128542 2.552801 2.159462 19 O 2.662610 2.429507 3.376344 2.728443 1.441393 20 O 3.206904 2.850589 3.850364 2.565383 2.347321 21 H 2.982582 2.915023 3.981364 2.554477 2.816994 6 7 8 9 10 6 C 0.000000 7 H 1.100631 0.000000 8 H 1.095263 1.745636 0.000000 9 C 1.485557 2.132996 2.120642 0.000000 10 H 2.229830 2.814836 3.051485 1.081678 0.000000 11 C 2.572149 2.945203 2.747681 1.483755 2.219414 12 H 2.940909 2.897978 3.169328 2.148203 2.842184 13 H 2.813109 3.284615 2.541688 2.139714 3.040625 14 H 3.490717 3.929501 3.730101 2.143552 2.441372 15 C 2.525708 3.457777 2.762270 3.063736 3.129915 16 H 2.808263 3.806960 3.189155 2.777954 2.572334 17 H 2.731904 3.717224 2.519168 3.341193 3.677716 18 H 3.471578 4.278871 3.727852 4.082165 4.011131 19 O 2.294987 2.482323 2.443618 3.684082 4.107855 20 O 3.606620 3.831019 3.784465 4.868615 5.093036 21 H 3.993848 3.974117 4.304047 5.271961 5.449758 11 12 13 14 15 11 C 0.000000 12 H 1.098892 0.000000 13 H 1.094130 1.752474 0.000000 14 H 1.088965 1.761900 1.768882 0.000000 15 C 4.348118 5.109914 4.446070 4.899672 0.000000 16 H 4.022301 4.894715 4.246270 4.349812 1.089699 17 H 4.367832 5.177692 4.193030 4.968422 1.089693 18 H 5.415416 6.152722 5.533864 5.936259 1.088177 19 O 4.852706 5.167209 4.918014 5.755542 2.428457 20 O 6.145995 6.524097 6.230873 6.974278 2.818642 21 H 6.556043 6.803340 6.736378 7.406810 3.582761 16 17 18 19 20 16 H 0.000000 17 H 1.768621 0.000000 18 H 1.769165 1.769853 0.000000 19 O 3.371065 2.656591 2.722938 0.000000 20 O 3.826090 3.155435 2.524591 1.423751 0.000000 21 H 4.509638 4.032974 3.299713 1.868820 0.961747 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.730660 1.063842 -1.901862 2 6 0 -0.784646 1.337639 -0.847422 3 1 0 -0.056215 2.125359 -0.660201 4 1 0 -1.771818 1.745595 -0.634940 5 6 0 -0.508167 0.125390 0.032341 6 6 0 0.833610 -0.533556 -0.306836 7 1 0 0.807622 -0.822141 -1.368642 8 1 0 0.897068 -1.476108 0.247393 9 6 0 2.037776 0.290347 -0.027462 10 1 0 1.962993 1.369425 -0.032432 11 6 0 3.382559 -0.336611 -0.023956 12 1 0 3.681322 -0.662943 -1.029845 13 1 0 3.401842 -1.232576 0.603733 14 1 0 4.149645 0.347811 0.335198 15 6 0 -0.605043 0.466502 1.512329 16 1 0 0.138341 1.218903 1.774469 17 1 0 -0.424342 -0.422737 2.115679 18 1 0 -1.592928 0.855446 1.750941 19 8 0 -1.425267 -0.938734 -0.290432 20 8 0 -2.760171 -0.535793 -0.002786 21 1 0 -3.115900 -0.411929 -0.887699 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0495049 1.0382092 1.0201125 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 408.4787466823 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 408.4657480951 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.80D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p16-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000518 0.000005 -0.000004 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -386.794611683 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0061 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000151 -0.000000976 0.000000144 2 6 0.000000730 0.000001711 0.000000774 3 1 0.000000354 -0.000000116 0.000000019 4 1 -0.000000587 0.000000199 -0.000000365 5 6 -0.000010104 -0.000007544 -0.000003351 6 6 0.000004252 -0.000001195 -0.000001593 7 1 -0.000000220 0.000000186 0.000001409 8 1 -0.000000385 -0.000000307 0.000000644 9 6 0.000000659 0.000001639 -0.000003902 10 1 -0.000000624 0.000000135 0.000001524 11 6 -0.000000514 0.000000894 0.000001086 12 1 0.000000697 0.000000620 0.000000333 13 1 0.000000335 0.000000184 0.000000381 14 1 0.000000702 0.000000891 0.000000249 15 6 0.000000198 0.000000605 0.000000247 16 1 -0.000000206 0.000000364 -0.000000116 17 1 -0.000000132 0.000000034 -0.000000256 18 1 -0.000000775 -0.000000072 0.000000204 19 8 0.000007315 0.000003126 0.000002231 20 8 -0.000000673 0.000000201 0.000000805 21 1 -0.000000871 -0.000000581 -0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010104 RMS 0.000002178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007438 RMS 0.000001081 Search for a local minimum. Step number 18 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 13 14 15 16 17 18 DE= -1.24D-08 DEPred=-3.78D-09 R= 3.28D+00 Trust test= 3.28D+00 RLast= 2.83D-03 DXMaxT set to 5.08D-01 ITU= 0 0 0 1 1 1 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00020 0.00062 0.00136 0.00352 0.00432 Eigenvalues --- 0.00749 0.00815 0.01264 0.03837 0.04437 Eigenvalues --- 0.05280 0.05448 0.05617 0.05662 0.05675 Eigenvalues --- 0.06936 0.07057 0.07243 0.07682 0.09941 Eigenvalues --- 0.13341 0.15388 0.15627 0.15890 0.15967 Eigenvalues --- 0.15990 0.16008 0.16020 0.16037 0.16163 Eigenvalues --- 0.16271 0.16629 0.17120 0.17267 0.21910 Eigenvalues --- 0.23121 0.26901 0.29438 0.29854 0.31310 Eigenvalues --- 0.32271 0.32981 0.33009 0.33704 0.33710 Eigenvalues --- 0.33870 0.34108 0.34142 0.34283 0.34302 Eigenvalues --- 0.34451 0.34635 0.34953 0.35262 0.36481 Eigenvalues --- 0.44510 0.56375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.59238553D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.30601 -0.24682 -0.09947 0.06133 -0.02105 Iteration 1 RMS(Cart)= 0.00028884 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06121 0.00000 0.00000 0.00000 0.00000 2.06121 R2 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R3 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R4 2.87833 0.00000 0.00001 0.00000 0.00001 2.87834 R5 2.89666 0.00000 0.00000 0.00001 0.00001 2.89667 R6 2.87593 0.00000 0.00001 0.00000 0.00001 2.87593 R7 2.72384 -0.00001 -0.00002 -0.00002 -0.00004 2.72380 R8 2.07989 0.00000 0.00000 0.00000 -0.00001 2.07988 R9 2.06975 0.00000 0.00000 0.00001 0.00001 2.06976 R10 2.80730 0.00000 0.00000 0.00000 0.00000 2.80730 R11 2.04408 0.00000 0.00000 0.00000 -0.00001 2.04407 R12 2.80389 0.00000 0.00000 0.00000 0.00000 2.80389 R13 2.07661 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R15 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R16 2.05923 0.00000 0.00000 0.00000 0.00000 2.05923 R17 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R18 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R19 2.69050 0.00000 0.00001 0.00000 0.00001 2.69051 R20 1.81744 0.00000 0.00000 0.00000 0.00000 1.81744 A1 1.89086 0.00000 -0.00001 0.00000 -0.00001 1.89086 A2 1.90445 0.00000 -0.00001 0.00000 0.00000 1.90445 A3 1.92795 0.00000 -0.00001 -0.00001 -0.00002 1.92793 A4 1.87736 0.00000 0.00001 0.00000 0.00001 1.87737 A5 1.93365 0.00000 0.00000 -0.00001 -0.00001 1.93364 A6 1.92834 0.00000 0.00001 0.00001 0.00002 1.92836 A7 1.95328 0.00000 -0.00002 0.00000 -0.00002 1.95326 A8 1.95169 0.00000 0.00000 -0.00001 -0.00001 1.95169 A9 1.92062 0.00000 0.00001 0.00001 0.00002 1.92064 A10 1.94685 0.00000 0.00000 0.00001 0.00001 1.94686 A11 1.76199 0.00000 0.00000 0.00001 0.00001 1.76200 A12 1.92063 0.00000 0.00001 -0.00001 0.00000 1.92063 A13 1.88127 0.00000 0.00001 0.00000 0.00001 1.88128 A14 1.88462 0.00000 0.00000 0.00000 -0.00001 1.88461 A15 2.01475 0.00000 0.00001 0.00000 0.00001 2.01476 A16 1.83786 0.00000 0.00000 -0.00001 -0.00001 1.83785 A17 1.92408 0.00000 -0.00001 0.00000 -0.00001 1.92407 A18 1.91256 0.00000 0.00000 0.00001 0.00000 1.91257 A19 2.09021 0.00000 0.00002 0.00002 0.00004 2.09025 A20 2.09527 0.00000 -0.00001 0.00000 -0.00001 2.09526 A21 2.07625 0.00000 0.00002 0.00001 0.00003 2.07628 A22 1.94952 0.00000 0.00000 0.00000 0.00000 1.94951 A23 1.94265 0.00000 0.00000 0.00000 0.00000 1.94265 A24 1.95373 0.00000 0.00000 0.00000 0.00001 1.95374 A25 1.85164 0.00000 0.00000 0.00000 0.00000 1.85163 A26 1.87238 0.00000 0.00000 0.00000 0.00000 1.87238 A27 1.88920 0.00000 0.00000 0.00000 -0.00001 1.88919 A28 1.92333 0.00000 0.00001 0.00000 0.00001 1.92334 A29 1.92302 0.00000 0.00001 0.00000 0.00000 1.92302 A30 1.92959 0.00000 -0.00001 0.00000 -0.00001 1.92958 A31 1.89350 0.00000 0.00000 0.00000 0.00000 1.89350 A32 1.89629 0.00000 -0.00001 0.00000 -0.00001 1.89628 A33 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A34 1.92024 0.00000 0.00001 -0.00002 -0.00001 1.92023 A35 1.76945 0.00000 -0.00001 0.00002 0.00001 1.76946 D1 0.96404 0.00000 0.00008 0.00004 0.00012 0.96416 D2 -3.12036 0.00000 0.00006 0.00004 0.00010 -3.12025 D3 -0.98019 0.00000 0.00009 0.00002 0.00011 -0.98008 D4 -1.13138 0.00000 0.00009 0.00005 0.00014 -1.13123 D5 1.06741 0.00000 0.00008 0.00005 0.00013 1.06754 D6 -3.07560 0.00000 0.00010 0.00004 0.00013 -3.07547 D7 3.07301 0.00000 0.00007 0.00004 0.00012 3.07312 D8 -1.01139 0.00000 0.00006 0.00005 0.00010 -1.01129 D9 1.12878 0.00000 0.00008 0.00003 0.00011 1.12889 D10 -1.01399 0.00000 0.00002 -0.00007 -0.00004 -1.01403 D11 -2.99141 0.00000 0.00002 -0.00005 -0.00003 -2.99144 D12 1.14513 0.00000 0.00002 -0.00006 -0.00004 1.14509 D13 3.06777 0.00000 0.00004 -0.00006 -0.00002 3.06775 D14 1.09034 0.00000 0.00003 -0.00004 -0.00001 1.09033 D15 -1.05630 0.00000 0.00004 -0.00005 -0.00002 -1.05632 D16 1.02824 0.00000 0.00003 -0.00005 -0.00003 1.02821 D17 -0.94919 0.00000 0.00003 -0.00004 -0.00002 -0.94920 D18 -3.09583 0.00000 0.00003 -0.00005 -0.00002 -3.09585 D19 -1.07417 0.00000 0.00008 0.00001 0.00009 -1.07408 D20 3.12011 0.00000 0.00007 0.00001 0.00008 3.12019 D21 1.02239 0.00000 0.00007 0.00001 0.00008 1.02247 D22 1.12813 0.00000 0.00006 0.00000 0.00006 1.12819 D23 -0.96077 0.00000 0.00005 0.00000 0.00005 -0.96072 D24 -3.05849 0.00000 0.00004 0.00000 0.00005 -3.05844 D25 3.06885 0.00000 0.00006 0.00001 0.00007 3.06892 D26 0.97995 0.00000 0.00005 0.00001 0.00006 0.98001 D27 -1.11777 0.00000 0.00005 0.00001 0.00006 -1.11771 D28 -1.10544 0.00000 0.00000 -0.00001 -0.00001 -1.10544 D29 3.11167 0.00000 0.00002 -0.00001 0.00001 3.11168 D30 1.05293 0.00000 0.00002 -0.00003 -0.00001 1.05293 D31 -0.46262 0.00000 0.00042 0.00038 0.00081 -0.46182 D32 2.90230 0.00000 0.00026 0.00024 0.00050 2.90280 D33 1.67383 0.00000 0.00043 0.00039 0.00082 1.67464 D34 -1.24444 0.00000 0.00026 0.00025 0.00051 -1.24393 D35 -2.59439 0.00000 0.00043 0.00038 0.00080 -2.59358 D36 0.77053 0.00000 0.00026 0.00024 0.00050 0.77103 D37 1.18638 0.00000 -0.00007 0.00006 -0.00001 1.18637 D38 -0.87981 0.00000 -0.00006 0.00006 0.00000 -0.87981 D39 -2.99670 0.00000 -0.00006 0.00006 0.00000 -2.99670 D40 -1.73366 0.00000 -0.00023 -0.00008 -0.00031 -1.73398 D41 2.48333 0.00000 -0.00023 -0.00008 -0.00031 2.48303 D42 0.36644 0.00000 -0.00023 -0.00008 -0.00031 0.36614 D43 1.87823 0.00000 -0.00009 0.00013 0.00003 1.87826 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001591 0.001800 YES RMS Displacement 0.000289 0.001200 YES Predicted change in Energy=-9.418233D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0907 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5231 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5328 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5219 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4414 -DE/DX = 0.0 ! ! R8 R(6,7) 1.1006 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0953 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4856 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0817 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4838 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0989 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0941 -DE/DX = 0.0 ! ! R15 R(11,14) 1.089 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0897 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0897 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0882 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4238 -DE/DX = 0.0 ! ! R20 R(20,21) 0.9617 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3385 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.1172 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.4632 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.5646 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.79 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.4857 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.9146 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.8238 -DE/DX = 0.0 ! ! A9 A(2,5,19) 110.0437 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.5466 -DE/DX = 0.0 ! ! A11 A(6,5,19) 100.9548 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.0439 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.7891 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.9805 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.4367 -DE/DX = 0.0 ! ! A16 A(7,6,8) 105.3016 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.2418 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.5819 -DE/DX = 0.0 ! ! A19 A(6,9,10) 119.7602 -DE/DX = 0.0 ! ! A20 A(6,9,11) 120.0501 -DE/DX = 0.0 ! ! A21 A(10,9,11) 118.9603 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.699 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.3059 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.9406 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.091 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.2792 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.2431 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.1986 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.1808 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.5573 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.4894 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.6494 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.7119 -DE/DX = 0.0 ! ! A34 A(5,19,20) 110.0217 -DE/DX = 0.0 ! ! A35 A(19,20,21) 101.3822 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 55.2353 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -178.7832 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -56.1607 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -64.8232 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 61.1583 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -176.2192 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 176.0704 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -57.9482 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 64.6744 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -58.0971 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -171.3951 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 65.6112 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 175.77 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 62.472 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -60.5217 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 58.9136 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -54.3844 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -177.3781 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -61.5455 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 178.7693 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 58.5788 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 64.6373 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -55.0479 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -175.2385 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 175.8321 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 56.1469 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -64.0437 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -63.3368 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 178.2857 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 60.3286 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -26.5063 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 166.2894 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) 95.9032 -DE/DX = 0.0 ! ! D34 D(7,6,9,11) -71.3011 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) -148.6474 -DE/DX = 0.0 ! ! D36 D(8,6,9,11) 44.1484 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 67.9745 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -50.4094 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) -171.6983 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -99.3315 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 142.2846 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) 20.9957 -DE/DX = 0.0 ! ! D43 D(5,19,20,21) 107.6145 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.735753 1.412712 -1.645212 2 6 0 -0.788687 1.468518 -0.557183 3 1 0 -0.062381 2.204931 -0.216095 4 1 0 -1.776742 1.821988 -0.265820 5 6 0 -0.506838 0.104974 0.060296 6 6 0 0.836373 -0.467639 -0.406087 7 1 0 0.809368 -0.536722 -1.504216 8 1 0 0.903773 -1.502221 -0.052961 9 6 0 2.038465 0.287297 0.032007 10 1 0 1.960307 1.345036 0.244391 11 6 0 3.385202 -0.322936 -0.092270 12 1 0 3.683164 -0.439137 -1.143593 13 1 0 3.408414 -1.326820 0.342239 14 1 0 4.150797 0.277823 0.396400 15 6 0 -0.602104 0.140932 1.578762 16 1 0 0.139401 0.827722 1.986111 17 1 0 -0.417540 -0.850913 1.990599 18 1 0 -1.590765 0.470517 1.891895 19 8 0 -1.421196 -0.875551 -0.468982 20 8 0 -2.756828 -0.543309 -0.104605 21 1 0 -3.114540 -0.245111 -0.946078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090744 0.000000 3 H 1.767319 1.089112 0.000000 4 H 1.775919 1.089075 1.757314 0.000000 5 C 2.161327 1.523145 2.164198 2.160357 0.000000 6 C 2.746403 2.532263 2.826037 3.477130 1.532846 7 H 2.491499 2.733430 3.152120 3.712829 2.142865 8 H 3.704071 3.456003 3.834455 4.275609 2.141432 9 C 3.431604 3.120132 2.855246 4.123079 2.551982 10 H 3.293010 2.866137 2.245603 3.801754 2.767391 11 C 4.733537 4.565830 4.276830 5.592538 3.918465 12 H 4.817446 4.896987 4.677655 5.974424 4.393350 13 H 5.350618 5.122357 4.983113 6.096767 4.178365 14 H 5.416135 5.169679 4.673303 6.161063 4.672945 15 C 3.468327 2.521817 2.787993 2.758297 1.521876 16 H 3.780822 2.782142 2.605213 3.119513 2.156097 17 H 4.294692 3.465359 3.786004 3.752767 2.155868 18 H 3.758976 2.763570 3.128542 2.552801 2.159462 19 O 2.662610 2.429507 3.376344 2.728443 1.441393 20 O 3.206904 2.850589 3.850364 2.565383 2.347321 21 H 2.982582 2.915023 3.981364 2.554477 2.816994 6 7 8 9 10 6 C 0.000000 7 H 1.100631 0.000000 8 H 1.095263 1.745636 0.000000 9 C 1.485557 2.132996 2.120642 0.000000 10 H 2.229830 2.814836 3.051485 1.081678 0.000000 11 C 2.572149 2.945203 2.747681 1.483755 2.219414 12 H 2.940909 2.897978 3.169328 2.148203 2.842184 13 H 2.813109 3.284615 2.541688 2.139714 3.040625 14 H 3.490717 3.929501 3.730101 2.143552 2.441372 15 C 2.525708 3.457777 2.762270 3.063736 3.129915 16 H 2.808263 3.806960 3.189155 2.777954 2.572334 17 H 2.731904 3.717224 2.519168 3.341193 3.677716 18 H 3.471578 4.278871 3.727852 4.082165 4.011131 19 O 2.294987 2.482323 2.443618 3.684082 4.107855 20 O 3.606620 3.831019 3.784465 4.868615 5.093036 21 H 3.993848 3.974117 4.304047 5.271961 5.449758 11 12 13 14 15 11 C 0.000000 12 H 1.098892 0.000000 13 H 1.094130 1.752474 0.000000 14 H 1.088965 1.761900 1.768882 0.000000 15 C 4.348118 5.109914 4.446070 4.899672 0.000000 16 H 4.022301 4.894715 4.246270 4.349812 1.089699 17 H 4.367832 5.177692 4.193030 4.968422 1.089693 18 H 5.415416 6.152722 5.533864 5.936259 1.088177 19 O 4.852706 5.167209 4.918014 5.755542 2.428457 20 O 6.145995 6.524097 6.230873 6.974278 2.818642 21 H 6.556043 6.803340 6.736378 7.406810 3.582761 16 17 18 19 20 16 H 0.000000 17 H 1.768621 0.000000 18 H 1.769165 1.769853 0.000000 19 O 3.371065 2.656591 2.722938 0.000000 20 O 3.826090 3.155435 2.524591 1.423751 0.000000 21 H 4.509638 4.032974 3.299713 1.868820 0.961747 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.730660 1.063842 -1.901862 2 6 0 -0.784646 1.337639 -0.847422 3 1 0 -0.056215 2.125359 -0.660201 4 1 0 -1.771818 1.745595 -0.634940 5 6 0 -0.508167 0.125390 0.032341 6 6 0 0.833610 -0.533556 -0.306836 7 1 0 0.807622 -0.822141 -1.368642 8 1 0 0.897068 -1.476108 0.247393 9 6 0 2.037776 0.290347 -0.027462 10 1 0 1.962993 1.369425 -0.032432 11 6 0 3.382559 -0.336611 -0.023956 12 1 0 3.681322 -0.662943 -1.029845 13 1 0 3.401842 -1.232576 0.603733 14 1 0 4.149645 0.347811 0.335198 15 6 0 -0.605043 0.466502 1.512329 16 1 0 0.138341 1.218903 1.774469 17 1 0 -0.424342 -0.422737 2.115679 18 1 0 -1.592928 0.855446 1.750941 19 8 0 -1.425267 -0.938734 -0.290432 20 8 0 -2.760171 -0.535793 -0.002786 21 1 0 -3.115900 -0.411929 -0.887699 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0495049 1.0382092 1.0201125 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.30498 -19.30471 -10.34756 -10.29449 -10.28701 Alpha occ. eigenvalues -- -10.28013 -10.27599 -10.26767 -1.22968 -1.01863 Alpha occ. eigenvalues -- -0.90615 -0.86022 -0.79341 -0.79091 -0.69665 Alpha occ. eigenvalues -- -0.64559 -0.60619 -0.57871 -0.55970 -0.54874 Alpha occ. eigenvalues -- -0.51276 -0.50780 -0.49893 -0.48065 -0.47275 Alpha occ. eigenvalues -- -0.46518 -0.45203 -0.43652 -0.43414 -0.40862 Alpha occ. eigenvalues -- -0.38119 -0.35104 -0.26839 Alpha virt. eigenvalues -- 0.02836 0.03291 0.03759 0.04120 0.05118 Alpha virt. eigenvalues -- 0.05395 0.05466 0.06160 0.06299 0.07362 Alpha virt. eigenvalues -- 0.07703 0.08266 0.08648 0.10241 0.10830 Alpha virt. eigenvalues -- 0.11269 0.11504 0.11629 0.12226 0.12670 Alpha virt. eigenvalues -- 0.13064 0.13325 0.13715 0.14393 0.14893 Alpha virt. eigenvalues -- 0.15007 0.15463 0.15870 0.16173 0.16497 Alpha virt. eigenvalues -- 0.17346 0.17838 0.18554 0.18946 0.19398 Alpha virt. eigenvalues -- 0.19684 0.20040 0.21297 0.21543 0.22653 Alpha virt. eigenvalues -- 0.22935 0.23374 0.23436 0.23652 0.23994 Alpha virt. eigenvalues -- 0.25753 0.26112 0.26932 0.27367 0.27936 Alpha virt. eigenvalues -- 0.28662 0.29183 0.29230 0.29845 0.30154 Alpha virt. eigenvalues -- 0.30538 0.30761 0.31392 0.32017 0.32240 Alpha virt. eigenvalues -- 0.33022 0.33204 0.33894 0.34553 0.34763 Alpha virt. eigenvalues -- 0.35747 0.35970 0.36097 0.37158 0.37520 Alpha virt. eigenvalues -- 0.37715 0.38089 0.38482 0.38841 0.39134 Alpha virt. eigenvalues -- 0.39396 0.39730 0.40567 0.40822 0.41215 Alpha virt. eigenvalues -- 0.41667 0.42440 0.42833 0.43179 0.43868 Alpha virt. eigenvalues -- 0.44034 0.44156 0.44335 0.44776 0.45137 Alpha virt. eigenvalues -- 0.45805 0.46276 0.46831 0.47030 0.47841 Alpha virt. eigenvalues -- 0.48530 0.48908 0.49126 0.49579 0.50183 Alpha virt. eigenvalues -- 0.50314 0.50456 0.51569 0.52681 0.53126 Alpha virt. eigenvalues -- 0.53167 0.53559 0.54880 0.55075 0.55483 Alpha virt. eigenvalues -- 0.55930 0.56157 0.57161 0.57489 0.58008 Alpha virt. eigenvalues -- 0.58742 0.58906 0.60044 0.60872 0.61441 Alpha virt. eigenvalues -- 0.61829 0.62645 0.63286 0.64000 0.65109 Alpha virt. eigenvalues -- 0.65282 0.66239 0.66898 0.67910 0.68400 Alpha virt. eigenvalues -- 0.68946 0.69903 0.70117 0.70617 0.71812 Alpha virt. eigenvalues -- 0.72855 0.73473 0.74179 0.74703 0.75157 Alpha virt. eigenvalues -- 0.76121 0.76153 0.76629 0.77691 0.78317 Alpha virt. eigenvalues -- 0.79032 0.79993 0.80114 0.80630 0.81702 Alpha virt. eigenvalues -- 0.82132 0.82797 0.83081 0.83902 0.84676 Alpha virt. eigenvalues -- 0.85368 0.85927 0.86123 0.86938 0.87139 Alpha virt. eigenvalues -- 0.87521 0.88416 0.88998 0.89814 0.90222 Alpha virt. eigenvalues -- 0.91014 0.91459 0.92038 0.92817 0.93396 Alpha virt. eigenvalues -- 0.94396 0.94626 0.95354 0.95813 0.96371 Alpha virt. eigenvalues -- 0.96995 0.97462 0.97697 0.98882 0.99364 Alpha virt. eigenvalues -- 0.99835 1.00545 1.01186 1.01768 1.02262 Alpha virt. eigenvalues -- 1.03099 1.03543 1.04093 1.04489 1.04872 Alpha virt. eigenvalues -- 1.05861 1.06852 1.07415 1.07770 1.08278 Alpha virt. eigenvalues -- 1.09215 1.09440 1.10130 1.10663 1.11484 Alpha virt. eigenvalues -- 1.12730 1.13007 1.13730 1.14423 1.15215 Alpha virt. eigenvalues -- 1.15958 1.16659 1.17248 1.17373 1.18555 Alpha virt. eigenvalues -- 1.19239 1.19713 1.20068 1.21027 1.21782 Alpha virt. eigenvalues -- 1.22714 1.23015 1.24094 1.25305 1.25460 Alpha virt. eigenvalues -- 1.27135 1.28003 1.28265 1.28748 1.29666 Alpha virt. eigenvalues -- 1.30786 1.30934 1.32107 1.33403 1.33765 Alpha virt. eigenvalues -- 1.34886 1.36086 1.36310 1.37147 1.37713 Alpha virt. eigenvalues -- 1.39078 1.39524 1.39915 1.40744 1.41696 Alpha virt. eigenvalues -- 1.42178 1.43449 1.43710 1.45138 1.45623 Alpha virt. eigenvalues -- 1.46660 1.47152 1.47811 1.48870 1.49896 Alpha virt. eigenvalues -- 1.50572 1.50758 1.51438 1.52042 1.52519 Alpha virt. eigenvalues -- 1.53286 1.53635 1.54605 1.55618 1.55842 Alpha virt. eigenvalues -- 1.56209 1.56882 1.58349 1.58556 1.59304 Alpha virt. eigenvalues -- 1.59803 1.60862 1.61229 1.61821 1.62197 Alpha virt. eigenvalues -- 1.62973 1.64485 1.65105 1.65657 1.66352 Alpha virt. eigenvalues -- 1.66811 1.68166 1.69034 1.69214 1.69855 Alpha virt. eigenvalues -- 1.70331 1.70851 1.72156 1.72620 1.73331 Alpha virt. eigenvalues -- 1.74951 1.75619 1.76248 1.77010 1.78601 Alpha virt. eigenvalues -- 1.78657 1.79256 1.80457 1.81582 1.82128 Alpha virt. eigenvalues -- 1.82893 1.84061 1.84751 1.85612 1.86328 Alpha virt. eigenvalues -- 1.87206 1.88165 1.88397 1.89178 1.90422 Alpha virt. eigenvalues -- 1.91252 1.91886 1.93565 1.93826 1.94721 Alpha virt. eigenvalues -- 1.95645 1.96539 1.97209 1.98248 1.98767 Alpha virt. eigenvalues -- 2.00278 2.02301 2.02401 2.03628 2.04112 Alpha virt. eigenvalues -- 2.05270 2.06003 2.06837 2.07468 2.08873 Alpha virt. eigenvalues -- 2.10581 2.11941 2.12421 2.13000 2.15039 Alpha virt. eigenvalues -- 2.15410 2.16435 2.17626 2.18024 2.18383 Alpha virt. eigenvalues -- 2.20007 2.20886 2.21690 2.24059 2.24781 Alpha virt. eigenvalues -- 2.25430 2.26049 2.27867 2.28922 2.30117 Alpha virt. eigenvalues -- 2.30721 2.31479 2.34321 2.34703 2.36070 Alpha virt. eigenvalues -- 2.36797 2.37468 2.39929 2.41022 2.41411 Alpha virt. eigenvalues -- 2.43039 2.43914 2.46065 2.46626 2.48893 Alpha virt. eigenvalues -- 2.51762 2.53607 2.56588 2.58543 2.59895 Alpha virt. eigenvalues -- 2.60750 2.64687 2.65725 2.69732 2.70510 Alpha virt. eigenvalues -- 2.71453 2.72295 2.75192 2.77696 2.80775 Alpha virt. eigenvalues -- 2.81186 2.82865 2.88199 2.90761 2.95100 Alpha virt. eigenvalues -- 2.96913 3.01508 3.02354 3.02654 3.04205 Alpha virt. eigenvalues -- 3.07120 3.10706 3.12526 3.14628 3.14858 Alpha virt. eigenvalues -- 3.17723 3.19841 3.21735 3.25038 3.26032 Alpha virt. eigenvalues -- 3.27343 3.29291 3.29712 3.31518 3.32463 Alpha virt. eigenvalues -- 3.33865 3.36138 3.37427 3.37923 3.38609 Alpha virt. eigenvalues -- 3.40244 3.42281 3.43626 3.43941 3.45685 Alpha virt. eigenvalues -- 3.47537 3.47706 3.49263 3.49745 3.50191 Alpha virt. eigenvalues -- 3.52158 3.52617 3.53542 3.55208 3.57068 Alpha virt. eigenvalues -- 3.57869 3.58770 3.59691 3.60731 3.61636 Alpha virt. eigenvalues -- 3.63004 3.63232 3.65141 3.65753 3.67277 Alpha virt. eigenvalues -- 3.67833 3.68252 3.69766 3.71371 3.71853 Alpha virt. eigenvalues -- 3.72577 3.73886 3.74959 3.76080 3.76239 Alpha virt. eigenvalues -- 3.77560 3.78275 3.80226 3.80945 3.82278 Alpha virt. eigenvalues -- 3.83297 3.84763 3.85907 3.87235 3.88073 Alpha virt. eigenvalues -- 3.88523 3.90057 3.92247 3.93233 3.94461 Alpha virt. eigenvalues -- 3.94823 3.96406 3.98774 3.99953 4.00874 Alpha virt. eigenvalues -- 4.01232 4.02057 4.03250 4.03938 4.06115 Alpha virt. eigenvalues -- 4.06731 4.07359 4.08476 4.10054 4.10743 Alpha virt. eigenvalues -- 4.11049 4.13744 4.14359 4.17137 4.17957 Alpha virt. eigenvalues -- 4.19803 4.20702 4.21619 4.21849 4.22501 Alpha virt. eigenvalues -- 4.25020 4.26947 4.27275 4.28525 4.31568 Alpha virt. eigenvalues -- 4.33467 4.34372 4.35578 4.36872 4.39257 Alpha virt. eigenvalues -- 4.39715 4.41247 4.44495 4.45619 4.46741 Alpha virt. eigenvalues -- 4.46923 4.48112 4.50943 4.52564 4.53537 Alpha virt. eigenvalues -- 4.55184 4.56744 4.57870 4.59355 4.59735 Alpha virt. eigenvalues -- 4.60417 4.61898 4.64256 4.64759 4.65435 Alpha virt. eigenvalues -- 4.66922 4.68306 4.69578 4.71225 4.72988 Alpha virt. eigenvalues -- 4.73045 4.74921 4.75727 4.78869 4.80039 Alpha virt. eigenvalues -- 4.81055 4.83201 4.84251 4.84671 4.86608 Alpha virt. eigenvalues -- 4.88627 4.90734 4.91755 4.93764 4.94168 Alpha virt. eigenvalues -- 4.96870 4.97612 5.01405 5.03007 5.04479 Alpha virt. eigenvalues -- 5.05339 5.06828 5.09633 5.10461 5.11038 Alpha virt. eigenvalues -- 5.12687 5.13202 5.15710 5.16436 5.17835 Alpha virt. eigenvalues -- 5.19625 5.19984 5.21737 5.22744 5.25439 Alpha virt. eigenvalues -- 5.26075 5.27640 5.29291 5.30178 5.31075 Alpha virt. eigenvalues -- 5.32364 5.33268 5.34001 5.36258 5.38750 Alpha virt. eigenvalues -- 5.41168 5.42867 5.44448 5.46856 5.49535 Alpha virt. eigenvalues -- 5.51092 5.52516 5.53968 5.57019 5.59428 Alpha virt. eigenvalues -- 5.59689 5.62694 5.64393 5.67970 5.70516 Alpha virt. eigenvalues -- 5.75158 5.77684 5.83267 5.85879 5.88170 Alpha virt. eigenvalues -- 5.90588 5.90681 5.92814 5.98356 5.98568 Alpha virt. eigenvalues -- 6.01253 6.02043 6.03106 6.05437 6.07549 Alpha virt. eigenvalues -- 6.09662 6.12054 6.21892 6.32461 6.36489 Alpha virt. eigenvalues -- 6.38794 6.40846 6.47076 6.50692 6.51072 Alpha virt. eigenvalues -- 6.54208 6.61363 6.64001 6.65773 6.69493 Alpha virt. eigenvalues -- 6.71387 6.74365 6.76228 6.79446 6.86212 Alpha virt. eigenvalues -- 6.94105 6.96480 6.98530 7.01998 7.05303 Alpha virt. eigenvalues -- 7.13265 7.14650 7.21468 7.32964 7.42197 Alpha virt. eigenvalues -- 7.55004 7.65932 7.78734 7.89467 8.27508 Alpha virt. eigenvalues -- 8.43132 15.32891 15.72036 16.58736 17.13543 Alpha virt. eigenvalues -- 17.58429 17.84185 19.06962 19.87384 Beta occ. eigenvalues -- -19.30499 -19.30469 -10.34742 -10.28777 -10.28329 Beta occ. eigenvalues -- -10.28089 -10.27600 -10.26758 -1.22965 -1.01838 Beta occ. eigenvalues -- -0.89564 -0.85161 -0.79276 -0.78911 -0.68386 Beta occ. eigenvalues -- -0.63389 -0.60554 -0.57663 -0.55730 -0.54149 Beta occ. eigenvalues -- -0.50827 -0.50392 -0.49001 -0.47440 -0.47105 Beta occ. eigenvalues -- -0.46348 -0.44837 -0.43185 -0.43055 -0.40730 Beta occ. eigenvalues -- -0.38099 -0.35084 Beta virt. eigenvalues -- 0.02148 0.03044 0.03559 0.04083 0.04356 Beta virt. eigenvalues -- 0.05331 0.05649 0.05867 0.06323 0.06691 Beta virt. eigenvalues -- 0.07652 0.07944 0.08458 0.09050 0.10339 Beta virt. eigenvalues -- 0.10979 0.11424 0.11644 0.11839 0.12374 Beta virt. eigenvalues -- 0.12932 0.13290 0.13520 0.13889 0.14469 Beta virt. eigenvalues -- 0.15004 0.15192 0.15838 0.16098 0.16548 Beta virt. eigenvalues -- 0.16689 0.17589 0.17929 0.18724 0.19015 Beta virt. eigenvalues -- 0.19516 0.19817 0.20207 0.21486 0.21716 Beta virt. eigenvalues -- 0.22774 0.23067 0.23619 0.23725 0.23868 Beta virt. eigenvalues -- 0.24158 0.25818 0.26238 0.27077 0.27547 Beta virt. eigenvalues -- 0.28041 0.28852 0.29285 0.29378 0.30047 Beta virt. eigenvalues -- 0.30399 0.30681 0.30980 0.31566 0.32195 Beta virt. eigenvalues -- 0.32476 0.33072 0.33647 0.33969 0.34726 Beta virt. eigenvalues -- 0.34908 0.35979 0.36040 0.36293 0.37459 Beta virt. eigenvalues -- 0.37641 0.37949 0.38189 0.38589 0.39008 Beta virt. eigenvalues -- 0.39448 0.39568 0.39840 0.40837 0.41131 Beta virt. eigenvalues -- 0.41283 0.41804 0.42516 0.43088 0.43272 Beta virt. eigenvalues -- 0.43980 0.44095 0.44146 0.44537 0.44857 Beta virt. eigenvalues -- 0.45246 0.45908 0.46399 0.46900 0.47254 Beta virt. eigenvalues -- 0.48105 0.48864 0.48992 0.49493 0.49670 Beta virt. eigenvalues -- 0.50326 0.50377 0.50612 0.51678 0.52780 Beta virt. eigenvalues -- 0.53143 0.53359 0.53712 0.55007 0.55207 Beta virt. eigenvalues -- 0.55546 0.56015 0.56222 0.57272 0.57548 Beta virt. eigenvalues -- 0.58088 0.58857 0.59000 0.60191 0.60957 Beta virt. eigenvalues -- 0.61552 0.61914 0.62676 0.63330 0.64112 Beta virt. eigenvalues -- 0.65110 0.65387 0.66312 0.67036 0.67974 Beta virt. eigenvalues -- 0.68512 0.69142 0.70044 0.70097 0.70580 Beta virt. eigenvalues -- 0.71919 0.72902 0.73500 0.74242 0.74647 Beta virt. eigenvalues -- 0.75351 0.76127 0.76167 0.76699 0.77793 Beta virt. eigenvalues -- 0.78329 0.79235 0.80033 0.80233 0.80766 Beta virt. eigenvalues -- 0.81709 0.82232 0.82877 0.83131 0.83953 Beta virt. eigenvalues -- 0.84699 0.85445 0.85980 0.86177 0.86993 Beta virt. eigenvalues -- 0.87301 0.87597 0.88443 0.89140 0.89885 Beta virt. eigenvalues -- 0.90293 0.91071 0.91501 0.92084 0.93060 Beta virt. eigenvalues -- 0.93503 0.94439 0.94805 0.95373 0.95938 Beta virt. eigenvalues -- 0.96400 0.97033 0.97675 0.97875 0.98970 Beta virt. eigenvalues -- 0.99559 1.00016 1.00601 1.01217 1.01885 Beta virt. eigenvalues -- 1.02398 1.03202 1.03724 1.04119 1.04486 Beta virt. eigenvalues -- 1.04951 1.06060 1.06853 1.07476 1.07736 Beta virt. eigenvalues -- 1.08348 1.09282 1.09452 1.10136 1.10796 Beta virt. eigenvalues -- 1.11522 1.12780 1.12982 1.13702 1.14389 Beta virt. eigenvalues -- 1.15319 1.16012 1.16705 1.17273 1.17443 Beta virt. eigenvalues -- 1.18607 1.19267 1.19736 1.20105 1.21045 Beta virt. eigenvalues -- 1.21821 1.22776 1.23008 1.24201 1.25411 Beta virt. eigenvalues -- 1.25477 1.27338 1.28053 1.28266 1.28795 Beta virt. eigenvalues -- 1.29748 1.30762 1.30924 1.32163 1.33406 Beta virt. eigenvalues -- 1.33709 1.34868 1.36058 1.36375 1.37212 Beta virt. eigenvalues -- 1.37976 1.39075 1.39553 1.40012 1.40804 Beta virt. eigenvalues -- 1.41717 1.42247 1.43477 1.43772 1.45218 Beta virt. eigenvalues -- 1.45766 1.46763 1.47145 1.47838 1.48972 Beta virt. eigenvalues -- 1.50057 1.50543 1.50819 1.51719 1.52030 Beta virt. eigenvalues -- 1.52636 1.53385 1.53948 1.54789 1.55776 Beta virt. eigenvalues -- 1.55940 1.56255 1.57009 1.58351 1.58740 Beta virt. eigenvalues -- 1.59382 1.59886 1.60948 1.61295 1.61909 Beta virt. eigenvalues -- 1.62262 1.63106 1.64614 1.65233 1.65751 Beta virt. eigenvalues -- 1.66435 1.66984 1.68215 1.69259 1.69338 Beta virt. eigenvalues -- 1.70041 1.70475 1.70985 1.72257 1.72739 Beta virt. eigenvalues -- 1.73490 1.75440 1.75673 1.76286 1.77137 Beta virt. eigenvalues -- 1.78787 1.78920 1.79424 1.80582 1.81658 Beta virt. eigenvalues -- 1.82182 1.83122 1.84426 1.84800 1.85704 Beta virt. eigenvalues -- 1.86421 1.87471 1.88294 1.88659 1.89340 Beta virt. eigenvalues -- 1.90576 1.91315 1.91988 1.93659 1.93985 Beta virt. eigenvalues -- 1.94810 1.95793 1.96706 1.97375 1.98471 Beta virt. eigenvalues -- 1.98827 2.00350 2.02484 2.02611 2.03728 Beta virt. eigenvalues -- 2.04259 2.05366 2.06182 2.06923 2.07735 Beta virt. eigenvalues -- 2.09187 2.10700 2.12081 2.12544 2.13152 Beta virt. eigenvalues -- 2.15169 2.15474 2.16657 2.17899 2.18178 Beta virt. eigenvalues -- 2.18660 2.20149 2.21101 2.21784 2.24187 Beta virt. eigenvalues -- 2.24961 2.25534 2.26103 2.28017 2.28994 Beta virt. eigenvalues -- 2.30267 2.30942 2.31635 2.34505 2.34856 Beta virt. eigenvalues -- 2.36272 2.36929 2.37660 2.40122 2.41112 Beta virt. eigenvalues -- 2.41721 2.43092 2.43971 2.46189 2.46811 Beta virt. eigenvalues -- 2.49084 2.51942 2.53840 2.56661 2.58685 Beta virt. eigenvalues -- 2.59920 2.60902 2.64782 2.65797 2.70247 Beta virt. eigenvalues -- 2.70556 2.71580 2.72376 2.75232 2.77813 Beta virt. eigenvalues -- 2.80891 2.81313 2.83168 2.88393 2.90851 Beta virt. eigenvalues -- 2.95465 2.96979 3.01620 3.03055 3.03187 Beta virt. eigenvalues -- 3.05827 3.08113 3.11631 3.13119 3.14840 Beta virt. eigenvalues -- 3.15344 3.18015 3.20396 3.22096 3.25357 Beta virt. eigenvalues -- 3.26384 3.27965 3.29546 3.30014 3.32050 Beta virt. eigenvalues -- 3.32967 3.34502 3.36409 3.37699 3.38524 Beta virt. eigenvalues -- 3.38921 3.40650 3.42492 3.44254 3.44824 Beta virt. eigenvalues -- 3.45946 3.47820 3.48069 3.49673 3.50396 Beta virt. eigenvalues -- 3.50774 3.52412 3.53189 3.54262 3.55561 Beta virt. eigenvalues -- 3.57210 3.58091 3.58993 3.60001 3.61427 Beta virt. eigenvalues -- 3.61836 3.63295 3.63512 3.65523 3.66439 Beta virt. eigenvalues -- 3.67513 3.68092 3.68620 3.70095 3.71848 Beta virt. eigenvalues -- 3.72585 3.72877 3.74157 3.75787 3.76320 Beta virt. eigenvalues -- 3.76504 3.78267 3.78801 3.80726 3.81196 Beta virt. eigenvalues -- 3.82413 3.83692 3.84994 3.86347 3.87517 Beta virt. eigenvalues -- 3.88472 3.89171 3.90473 3.92495 3.93929 Beta virt. eigenvalues -- 3.94976 3.95600 3.96616 3.99104 4.00441 Beta virt. eigenvalues -- 4.01095 4.01587 4.02233 4.03664 4.04327 Beta virt. eigenvalues -- 4.06292 4.06890 4.07513 4.08751 4.10341 Beta virt. eigenvalues -- 4.11034 4.11225 4.14183 4.14819 4.17614 Beta virt. eigenvalues -- 4.18338 4.20161 4.21482 4.21922 4.22151 Beta virt. eigenvalues -- 4.22769 4.25338 4.27376 4.27482 4.28803 Beta virt. eigenvalues -- 4.31873 4.34079 4.34655 4.35813 4.37205 Beta virt. eigenvalues -- 4.39788 4.39977 4.41461 4.44571 4.45810 Beta virt. eigenvalues -- 4.46967 4.47201 4.48478 4.51077 4.52939 Beta virt. eigenvalues -- 4.54010 4.55424 4.57124 4.58023 4.59504 Beta virt. eigenvalues -- 4.59812 4.60562 4.62437 4.64562 4.64995 Beta virt. eigenvalues -- 4.65721 4.67194 4.68644 4.69812 4.71454 Beta virt. eigenvalues -- 4.73227 4.73408 4.75141 4.75899 4.79044 Beta virt. eigenvalues -- 4.80209 4.81267 4.83359 4.84516 4.85002 Beta virt. eigenvalues -- 4.86768 4.88829 4.91029 4.92061 4.94030 Beta virt. eigenvalues -- 4.94386 4.97398 4.97935 5.01692 5.03145 Beta virt. eigenvalues -- 5.04646 5.05546 5.07118 5.10282 5.10803 Beta virt. eigenvalues -- 5.11294 5.13131 5.13501 5.15892 5.16604 Beta virt. eigenvalues -- 5.18041 5.19824 5.20454 5.21945 5.22852 Beta virt. eigenvalues -- 5.25712 5.26384 5.27977 5.29772 5.30429 Beta virt. eigenvalues -- 5.31181 5.32628 5.33349 5.34218 5.36339 Beta virt. eigenvalues -- 5.39013 5.41370 5.43088 5.44629 5.47096 Beta virt. eigenvalues -- 5.49611 5.51289 5.52892 5.54180 5.57140 Beta virt. eigenvalues -- 5.59662 5.59972 5.62850 5.64555 5.68211 Beta virt. eigenvalues -- 5.70583 5.75472 5.78198 5.83308 5.86117 Beta virt. eigenvalues -- 5.88399 5.90792 5.90948 5.92862 5.98483 Beta virt. eigenvalues -- 5.98692 6.01594 6.02397 6.03478 6.05538 Beta virt. eigenvalues -- 6.07604 6.09793 6.12163 6.21920 6.32591 Beta virt. eigenvalues -- 6.36927 6.38827 6.41148 6.47134 6.50704 Beta virt. eigenvalues -- 6.51333 6.54289 6.61399 6.64030 6.65825 Beta virt. eigenvalues -- 6.69505 6.71392 6.74377 6.76335 6.79450 Beta virt. eigenvalues -- 6.86220 6.94108 6.96489 6.98530 7.01999 Beta virt. eigenvalues -- 7.05307 7.13266 7.14654 7.21475 7.32971 Beta virt. eigenvalues -- 7.42201 7.55012 7.65938 7.78737 7.89471 Beta virt. eigenvalues -- 8.27508 8.43135 15.32952 15.72077 16.60271 Beta virt. eigenvalues -- 17.13541 17.58465 17.84189 19.07244 19.87567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.407450 0.515794 -0.009836 0.012045 -0.112634 -0.042833 2 C 0.515794 6.818567 0.360730 0.479651 -0.574228 -0.042443 3 H -0.009836 0.360730 0.394922 -0.017101 0.004715 -0.011914 4 H 0.012045 0.479651 -0.017101 0.376136 -0.120380 0.024425 5 C -0.112634 -0.574228 0.004715 -0.120380 6.731292 -0.379224 6 C -0.042833 -0.042443 -0.011914 0.024425 -0.379224 6.106509 7 H -0.027705 -0.056604 0.006546 -0.004200 -0.076679 0.435518 8 H 0.003586 0.032051 0.002987 0.002798 -0.117732 0.532464 9 C -0.006042 -0.030270 0.002266 -0.003023 0.099196 -0.383978 10 H -0.003940 -0.041687 -0.025065 0.001327 0.098909 -0.047695 11 C 0.003210 0.009736 0.003084 0.000593 -0.102997 0.058977 12 H 0.000446 0.001498 0.000075 0.000026 -0.003289 -0.003657 13 H 0.000227 0.001992 0.000072 0.000030 -0.006854 -0.007340 14 H 0.000209 0.000675 0.000466 0.000016 -0.002407 -0.000078 15 C 0.002576 -0.056519 -0.003009 -0.045836 -0.561883 -0.018677 16 H -0.003877 -0.030912 0.005706 -0.004757 0.023548 -0.014708 17 H 0.002588 0.005616 -0.001855 -0.002904 -0.075215 -0.032534 18 H -0.003839 -0.040267 -0.003573 -0.005775 -0.095681 0.006870 19 O 0.017643 0.091845 0.001949 0.006542 -0.605376 0.020451 20 O -0.003361 0.004049 0.002850 0.002456 -0.160237 0.017529 21 H 0.007458 0.024951 -0.001392 0.006476 -0.004485 -0.006783 7 8 9 10 11 12 1 H -0.027705 0.003586 -0.006042 -0.003940 0.003210 0.000446 2 C -0.056604 0.032051 -0.030270 -0.041687 0.009736 0.001498 3 H 0.006546 0.002987 0.002266 -0.025065 0.003084 0.000075 4 H -0.004200 0.002798 -0.003023 0.001327 0.000593 0.000026 5 C -0.076679 -0.117732 0.099196 0.098909 -0.102997 -0.003289 6 C 0.435518 0.532464 -0.383978 -0.047695 0.058977 -0.003657 7 H 0.482704 -0.024786 -0.066180 -0.006389 -0.005007 0.001433 8 H -0.024786 0.465747 -0.060613 -0.005198 0.025916 -0.002466 9 C -0.066180 -0.060613 7.141129 0.240549 -0.289004 -0.036846 10 H -0.006389 -0.005198 0.240549 0.545912 -0.098094 -0.005057 11 C -0.005007 0.025916 -0.289004 -0.098094 6.167757 0.404154 12 H 0.001433 -0.002466 -0.036846 -0.005057 0.404154 0.345868 13 H -0.002738 -0.002623 -0.026427 -0.005125 0.413108 0.014719 14 H 0.000477 0.000978 -0.023271 -0.012026 0.415110 0.002797 15 C 0.022577 -0.030010 -0.025296 -0.022608 0.010883 0.002057 16 H 0.007501 -0.000529 -0.003940 -0.004165 0.002222 -0.000161 17 H 0.001272 -0.013982 -0.013090 -0.001378 0.000795 0.000521 18 H 0.001329 -0.003725 0.018040 0.003422 -0.001509 0.000062 19 O 0.028428 0.007376 0.013111 -0.005238 0.001246 -0.000137 20 O 0.000440 -0.005029 -0.002512 -0.000556 0.000356 0.000038 21 H -0.002413 0.000147 0.000498 0.000439 -0.000028 -0.000019 13 14 15 16 17 18 1 H 0.000227 0.000209 0.002576 -0.003877 0.002588 -0.003839 2 C 0.001992 0.000675 -0.056519 -0.030912 0.005616 -0.040267 3 H 0.000072 0.000466 -0.003009 0.005706 -0.001855 -0.003573 4 H 0.000030 0.000016 -0.045836 -0.004757 -0.002904 -0.005775 5 C -0.006854 -0.002407 -0.561883 0.023548 -0.075215 -0.095681 6 C -0.007340 -0.000078 -0.018677 -0.014708 -0.032534 0.006870 7 H -0.002738 0.000477 0.022577 0.007501 0.001272 0.001329 8 H -0.002623 0.000978 -0.030010 -0.000529 -0.013982 -0.003725 9 C -0.026427 -0.023271 -0.025296 -0.003940 -0.013090 0.018040 10 H -0.005125 -0.012026 -0.022608 -0.004165 -0.001378 0.003422 11 C 0.413108 0.415110 0.010883 0.002222 0.000795 -0.001509 12 H 0.014719 0.002797 0.002057 -0.000161 0.000521 0.000062 13 H 0.348219 0.001724 0.003981 -0.000252 0.000999 0.000037 14 H 0.001724 0.336311 0.000211 0.000291 -0.000227 -0.000194 15 C 0.003981 0.000211 6.642158 0.344607 0.491959 0.447844 16 H -0.000252 0.000291 0.344607 0.420151 -0.015777 -0.040621 17 H 0.000999 -0.000227 0.491959 -0.015777 0.394711 0.005438 18 H 0.000037 -0.000194 0.447844 -0.040621 0.005438 0.439735 19 O 0.000280 0.000109 0.115957 0.000981 0.015695 0.019197 20 O -0.000045 0.000014 0.023978 0.010655 -0.008940 -0.024553 21 H 0.000038 -0.000005 -0.002659 -0.001979 0.000319 0.002823 19 20 21 1 H 0.017643 -0.003361 0.007458 2 C 0.091845 0.004049 0.024951 3 H 0.001949 0.002850 -0.001392 4 H 0.006542 0.002456 0.006476 5 C -0.605376 -0.160237 -0.004485 6 C 0.020451 0.017529 -0.006783 7 H 0.028428 0.000440 -0.002413 8 H 0.007376 -0.005029 0.000147 9 C 0.013111 -0.002512 0.000498 10 H -0.005238 -0.000556 0.000439 11 C 0.001246 0.000356 -0.000028 12 H -0.000137 0.000038 -0.000019 13 H 0.000280 -0.000045 0.000038 14 H 0.000109 0.000014 -0.000005 15 C 0.115957 0.023978 -0.002659 16 H 0.000981 0.010655 -0.001979 17 H 0.015695 -0.008940 0.000319 18 H 0.019197 -0.024553 0.002823 19 O 9.026600 -0.164351 0.020505 20 O -0.164351 8.465046 0.174484 21 H 0.020505 0.174484 0.626067 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000303 -0.001753 0.000183 -0.000512 -0.000159 0.000159 2 C -0.001753 0.022392 -0.001021 -0.000115 -0.005019 0.003590 3 H 0.000183 -0.001021 -0.003173 0.003234 0.005040 0.001820 4 H -0.000512 -0.000115 0.003234 -0.004068 -0.004541 -0.000261 5 C -0.000159 -0.005019 0.005040 -0.004541 -0.001376 0.010094 6 C 0.000159 0.003590 0.001820 -0.000261 0.010094 -0.094737 7 H -0.001009 0.003029 0.000800 -0.000267 -0.003246 0.014084 8 H 0.000238 -0.000838 -0.000599 0.000309 -0.003699 0.021209 9 C 0.001444 -0.013710 -0.005546 0.002569 -0.003670 -0.035945 10 H 0.000275 -0.000785 -0.000441 0.000548 0.001638 0.014616 11 C -0.000215 -0.000238 0.000642 -0.000440 0.001891 0.031814 12 H 0.000004 0.000385 0.000198 -0.000042 -0.000002 0.004314 13 H -0.000032 0.000035 0.000034 -0.000016 0.000388 0.006142 14 H 0.000011 -0.000197 -0.000075 0.000000 -0.000279 0.000482 15 C 0.000046 -0.007302 -0.002320 0.002697 -0.003644 0.009090 16 H 0.000194 -0.003659 -0.001121 0.000448 -0.000211 0.005378 17 H -0.000049 -0.000415 0.000376 -0.000337 -0.001165 -0.000637 18 H -0.000310 0.006398 0.000680 -0.000585 0.001870 -0.006126 19 O 0.000494 -0.004206 -0.001716 0.002010 0.007258 0.001827 20 O -0.000137 0.001080 0.000049 0.000216 -0.001062 -0.000219 21 H -0.000002 0.000367 0.000057 -0.000056 -0.000135 0.000059 7 8 9 10 11 12 1 H -0.001009 0.000238 0.001444 0.000275 -0.000215 0.000004 2 C 0.003029 -0.000838 -0.013710 -0.000785 -0.000238 0.000385 3 H 0.000800 -0.000599 -0.005546 -0.000441 0.000642 0.000198 4 H -0.000267 0.000309 0.002569 0.000548 -0.000440 -0.000042 5 C -0.003246 -0.003699 -0.003670 0.001638 0.001891 -0.000002 6 C 0.014084 0.021209 -0.035945 0.014616 0.031814 0.004314 7 H 0.039554 -0.002614 0.006796 0.000180 0.003310 -0.000391 8 H -0.002614 0.024539 -0.041180 0.002413 0.004711 0.000340 9 C 0.006796 -0.041180 1.380493 -0.060164 -0.109663 -0.011651 10 H 0.000180 0.002413 -0.060164 -0.085165 0.014143 -0.000013 11 C 0.003310 0.004711 -0.109663 0.014143 -0.032030 0.016280 12 H -0.000391 0.000340 -0.011651 -0.000013 0.016280 0.033050 13 H 0.000765 0.000118 -0.018863 0.000328 0.007701 -0.001366 14 H -0.000098 0.000079 0.006545 -0.000214 -0.000707 -0.001414 15 C -0.000375 0.003749 -0.019960 -0.000488 -0.000703 -0.000346 16 H -0.000339 0.000935 -0.016063 0.000524 0.000994 -0.000347 17 H 0.000085 -0.000186 0.000413 0.000068 -0.000618 0.000020 18 H 0.000236 -0.001049 0.012592 0.000230 -0.001122 0.000030 19 O -0.001244 -0.000818 -0.003333 -0.000261 -0.000142 0.000031 20 O 0.000335 0.000093 0.000029 0.000019 -0.000093 -0.000004 21 H 0.000084 0.000002 -0.000108 0.000017 0.000003 0.000001 13 14 15 16 17 18 1 H -0.000032 0.000011 0.000046 0.000194 -0.000049 -0.000310 2 C 0.000035 -0.000197 -0.007302 -0.003659 -0.000415 0.006398 3 H 0.000034 -0.000075 -0.002320 -0.001121 0.000376 0.000680 4 H -0.000016 0.000000 0.002697 0.000448 -0.000337 -0.000585 5 C 0.000388 -0.000279 -0.003644 -0.000211 -0.001165 0.001870 6 C 0.006142 0.000482 0.009090 0.005378 -0.000637 -0.006126 7 H 0.000765 -0.000098 -0.000375 -0.000339 0.000085 0.000236 8 H 0.000118 0.000079 0.003749 0.000935 -0.000186 -0.001049 9 C -0.018863 0.006545 -0.019960 -0.016063 0.000413 0.012592 10 H 0.000328 -0.000214 -0.000488 0.000524 0.000068 0.000230 11 C 0.007701 -0.000707 -0.000703 0.000994 -0.000618 -0.001122 12 H -0.001366 -0.001414 -0.000346 -0.000347 0.000020 0.000030 13 H 0.012530 0.002327 -0.000128 0.000094 -0.000075 0.000012 14 H 0.002327 0.000613 0.000270 0.000347 -0.000042 -0.000103 15 C -0.000128 0.000270 0.038293 0.007243 0.003081 -0.020084 16 H 0.000094 0.000347 0.007243 0.003054 0.000162 -0.006977 17 H -0.000075 -0.000042 0.003081 0.000162 -0.000284 -0.002785 18 H 0.000012 -0.000103 -0.020084 -0.006977 -0.002785 0.019482 19 O -0.000131 0.000031 0.000905 0.000313 0.000637 -0.000591 20 O -0.000002 -0.000004 -0.000037 -0.000103 -0.000071 0.000079 21 H 0.000002 -0.000001 -0.000054 -0.000029 0.000017 -0.000015 19 20 21 1 H 0.000494 -0.000137 -0.000002 2 C -0.004206 0.001080 0.000367 3 H -0.001716 0.000049 0.000057 4 H 0.002010 0.000216 -0.000056 5 C 0.007258 -0.001062 -0.000135 6 C 0.001827 -0.000219 0.000059 7 H -0.001244 0.000335 0.000084 8 H -0.000818 0.000093 0.000002 9 C -0.003333 0.000029 -0.000108 10 H -0.000261 0.000019 0.000017 11 C -0.000142 -0.000093 0.000003 12 H 0.000031 -0.000004 0.000001 13 H -0.000131 -0.000002 0.000002 14 H 0.000031 -0.000004 -0.000001 15 C 0.000905 -0.000037 -0.000054 16 H 0.000313 -0.000103 -0.000029 17 H 0.000637 -0.000071 0.000017 18 H -0.000591 0.000079 -0.000015 19 O -0.000715 -0.000105 -0.000382 20 O -0.000105 -0.000838 0.000117 21 H -0.000382 0.000117 0.000264 Mulliken charges and spin densities: 1 2 1 H 0.240835 -0.000828 2 C -1.474225 -0.001981 3 H 0.287378 -0.002898 4 H 0.291454 0.000791 5 C 2.041642 -0.000031 6 C -0.210878 -0.013246 7 H 0.284475 0.059673 8 H 0.192644 0.007752 9 C -0.544299 1.071027 10 H 0.393661 -0.112532 11 C -1.020510 -0.064481 12 H 0.277940 0.039077 13 H 0.265976 0.009861 14 H 0.278822 0.007571 15 C -1.342292 0.009936 16 H 0.306015 -0.009163 17 H 0.245989 -0.001803 18 H 0.274940 0.001862 19 O -0.612815 -0.000138 20 O -0.332312 -0.000658 21 H 0.155558 0.000208 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.654557 -0.004916 5 C 2.041642 -0.000031 6 C 0.266240 0.054179 9 C -0.150638 0.958494 11 C -0.197771 -0.007971 15 C -0.515347 0.000833 19 O -0.612815 -0.000138 20 O -0.176753 -0.000450 Electronic spatial extent (au): = 1281.3477 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7933 Y= 1.3120 Z= -1.0979 Tot= 1.8858 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.9923 YY= -52.3192 ZZ= -50.0978 XY= -2.7045 XZ= 3.8674 YZ= 0.0925 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4775 YY= -1.8494 ZZ= 0.3719 XY= -2.7045 XZ= 3.8674 YZ= 0.0925 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.2240 YYY= -2.6522 ZZZ= -4.7695 XYY= -0.6836 XXY= 3.0563 XXZ= -15.1406 XZZ= -11.5016 YZZ= -4.1192 YYZ= 1.2921 XYZ= -1.3033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1129.7636 YYYY= -255.0949 ZZZZ= -239.9078 XXXY= 7.1600 XXXZ= 55.3691 YYYX= 9.3075 YYYZ= 0.1609 ZZZX= 5.7286 ZZZY= 0.9474 XXYY= -244.6440 XXZZ= -226.5581 YYZZ= -83.6034 XXYZ= 9.0268 YYXZ= 3.1306 ZZXY= 3.0223 N-N= 4.084657480951D+02 E-N=-1.719498046963D+03 KE= 3.844594438269D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00002 0.09974 0.03559 0.03327 2 C(13) -0.00070 -0.79140 -0.28239 -0.26398 3 H(1) 0.00019 0.86403 0.30831 0.28821 4 H(1) 0.00014 0.62080 0.22152 0.20708 5 C(13) 0.00572 6.42684 2.29325 2.14376 6 C(13) -0.02665 -29.96387 -10.69185 -9.99487 7 H(1) 0.02653 118.56418 42.30665 39.54875 8 H(1) 0.01126 50.34391 17.96396 16.79292 9 C(13) 0.04047 45.49713 16.23451 15.17621 10 H(1) -0.01318 -58.89145 -21.01393 -19.64407 11 C(13) -0.02700 -30.35838 -10.83262 -10.12647 12 H(1) 0.02736 122.27682 43.63141 40.78716 13 H(1) 0.01364 60.96925 21.75534 20.33715 14 H(1) 0.00239 10.68460 3.81253 3.56400 15 C(13) 0.00096 1.08338 0.38658 0.36138 16 H(1) 0.00067 2.98441 1.06491 0.99549 17 H(1) -0.00003 -0.14093 -0.05029 -0.04701 18 H(1) 0.00012 0.54578 0.19475 0.18205 19 O(17) -0.00336 2.03383 0.72572 0.67841 20 O(17) 0.00103 -0.62342 -0.22245 -0.20795 21 H(1) 0.00010 0.42514 0.15170 0.14181 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003091 -0.002154 -0.000936 2 Atom 0.005574 -0.002639 -0.002935 3 Atom 0.002843 0.001083 -0.003926 4 Atom 0.002681 -0.001045 -0.001636 5 Atom 0.018259 -0.008295 -0.009963 6 Atom 0.004424 -0.007509 0.003085 7 Atom 0.001466 -0.002315 0.000849 8 Atom -0.000656 0.010061 -0.009405 9 Atom -0.543751 -0.549329 1.093080 10 Atom -0.073971 0.071418 0.002553 11 Atom 0.007695 -0.008696 0.001001 12 Atom 0.006740 -0.004081 -0.002660 13 Atom 0.002905 0.005309 -0.008214 14 Atom 0.016730 -0.009465 -0.007264 15 Atom 0.009235 -0.004085 -0.005151 16 Atom 0.005880 -0.004393 -0.001487 17 Atom 0.002907 -0.002955 0.000048 18 Atom 0.003263 -0.001943 -0.001320 19 Atom 0.001937 -0.008182 0.006245 20 Atom -0.000392 0.000370 0.000022 21 Atom 0.001878 -0.000911 -0.000967 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002297 0.003880 -0.001188 2 Atom -0.003251 0.002417 -0.000490 3 Atom -0.007138 0.001985 -0.001964 4 Atom -0.001978 0.000752 -0.000264 5 Atom -0.003734 0.000544 0.000326 6 Atom 0.011298 0.008178 0.002716 7 Atom 0.008274 0.006945 0.008426 8 Atom 0.011926 -0.001502 -0.000946 9 Atom 0.010885 -0.168902 -0.108547 10 Atom -0.010027 -0.008506 -0.002039 11 Atom -0.011082 -0.004820 0.000973 12 Atom -0.008779 -0.007175 0.005379 13 Atom -0.011984 0.004343 -0.003798 14 Atom 0.000098 0.002747 -0.000873 15 Atom 0.004430 -0.002226 0.002802 16 Atom -0.004186 -0.008508 0.004594 17 Atom 0.002010 -0.005222 -0.001610 18 Atom -0.001109 -0.002338 0.000777 19 Atom 0.000675 -0.000430 -0.000459 20 Atom 0.000508 0.002443 0.000126 21 Atom 0.000276 0.000388 0.000076 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0034 -1.795 -0.641 -0.599 -0.5716 -0.3631 0.7358 1 H(1) Bbb -0.0029 -1.535 -0.548 -0.512 0.0377 0.8842 0.4656 Bcc 0.0062 3.330 1.188 1.111 0.8197 -0.2938 0.4917 Baa -0.0040 -0.536 -0.191 -0.179 0.3900 0.7388 -0.5497 2 C(13) Bbb -0.0033 -0.443 -0.158 -0.148 0.0002 0.5969 0.8023 Bcc 0.0073 0.978 0.349 0.326 0.9208 -0.3130 0.2326 Baa -0.0053 -2.806 -1.001 -0.936 0.6216 0.7592 0.1927 3 H(1) Bbb -0.0045 -2.382 -0.850 -0.795 -0.2773 -0.0167 0.9606 Bcc 0.0097 5.188 1.851 1.731 0.7326 -0.6506 0.2001 Baa -0.0019 -1.023 -0.365 -0.341 0.4180 0.8504 -0.3194 4 H(1) Bbb -0.0017 -0.927 -0.331 -0.309 -0.0016 0.3523 0.9359 Bcc 0.0037 1.950 0.696 0.650 0.9084 -0.3907 0.1486 Baa -0.0101 -1.355 -0.483 -0.452 -0.0566 -0.2904 0.9552 5 C(13) Bbb -0.0087 -1.166 -0.416 -0.389 0.1253 0.9471 0.2954 Bcc 0.0188 2.520 0.899 0.841 0.9905 -0.1364 0.0172 Baa -0.0146 -1.954 -0.697 -0.652 -0.5469 0.8277 0.1261 6 C(13) Bbb -0.0020 -0.265 -0.095 -0.088 -0.3897 -0.3849 0.8366 Bcc 0.0165 2.219 0.792 0.740 0.7410 0.4084 0.5331 Baa -0.0100 -5.351 -1.909 -1.785 -0.3426 0.8359 -0.4288 7 H(1) Bbb -0.0058 -3.080 -1.099 -1.027 0.7238 -0.0561 -0.6877 Bcc 0.0158 8.431 3.008 2.812 0.5989 0.5460 0.5858 Baa -0.0099 -5.267 -1.879 -1.757 0.4022 -0.1982 0.8939 8 H(1) Bbb -0.0080 -4.269 -1.523 -1.424 0.7367 -0.5097 -0.4445 Bcc 0.0179 9.536 3.403 3.181 0.5437 0.8372 -0.0590 Baa -0.5610 -75.282 -26.862 -25.111 0.9936 0.0435 0.1043 9 C(13) Bbb -0.5565 -74.672 -26.645 -24.908 -0.0500 0.9969 0.0605 Bcc 1.1175 149.953 53.507 50.019 -0.1014 -0.0653 0.9927 Baa -0.0756 -40.343 -14.395 -13.457 0.9916 0.0691 0.1097 10 H(1) Bbb 0.0035 1.854 0.661 0.618 -0.1109 0.0135 0.9937 Bcc 0.0721 38.489 13.734 12.839 -0.0672 0.9975 -0.0210 Baa -0.0144 -1.932 -0.689 -0.645 0.4620 0.8824 0.0888 11 C(13) Bbb -0.0005 -0.068 -0.024 -0.023 0.2492 -0.2253 0.9419 Bcc 0.0149 2.000 0.714 0.667 0.8512 -0.4130 -0.3239 Baa -0.0095 -5.044 -1.800 -1.683 0.3155 0.8774 -0.3615 12 H(1) Bbb -0.0065 -3.444 -1.229 -1.149 0.5451 0.1443 0.8259 Bcc 0.0159 8.488 3.029 2.831 0.7768 -0.4576 -0.4327 Baa -0.0097 -5.194 -1.853 -1.732 -0.3905 -0.0795 0.9172 13 H(1) Bbb -0.0077 -4.107 -1.466 -1.370 0.6428 0.6896 0.3334 Bcc 0.0174 9.301 3.319 3.102 -0.6590 0.7198 -0.2182 Baa -0.0098 -5.235 -1.868 -1.746 -0.0411 0.9307 0.3635 14 H(1) Bbb -0.0072 -3.857 -1.376 -1.287 -0.1045 -0.3658 0.9248 Bcc 0.0170 9.092 3.244 3.033 0.9937 0.0000 0.1123 Baa -0.0087 -1.162 -0.415 -0.388 0.2529 -0.6714 0.6966 15 C(13) Bbb -0.0020 -0.272 -0.097 -0.091 -0.1305 0.6897 0.7122 Bcc 0.0107 1.434 0.512 0.478 0.9587 0.2710 -0.0868 Baa -0.0083 -4.403 -1.571 -1.469 0.2767 -0.5967 0.7533 16 H(1) Bbb -0.0053 -2.803 -1.000 -0.935 0.5636 0.7357 0.3757 Bcc 0.0135 7.206 2.571 2.404 0.7783 -0.3206 -0.5399 Baa -0.0039 -2.106 -0.751 -0.702 0.5687 0.1579 0.8072 17 H(1) Bbb -0.0036 -1.909 -0.681 -0.637 -0.2858 0.9582 0.0139 Bcc 0.0075 4.014 1.432 1.339 0.7713 0.2386 -0.5901 Baa -0.0025 -1.357 -0.484 -0.453 0.1797 -0.6379 0.7488 18 H(1) Bbb -0.0020 -1.053 -0.376 -0.351 0.3976 0.7434 0.5379 Bcc 0.0045 2.410 0.860 0.804 0.8998 -0.2010 -0.3873 Baa -0.0082 0.596 0.213 0.199 -0.0649 0.9974 0.0297 19 O(17) Bbb 0.0019 -0.140 -0.050 -0.047 0.9925 0.0615 0.1054 Bcc 0.0063 -0.456 -0.163 -0.152 -0.1033 -0.0363 0.9940 Baa -0.0027 0.193 0.069 0.064 0.7387 -0.0958 -0.6672 20 O(17) Bbb 0.0003 -0.022 -0.008 -0.007 -0.0758 0.9717 -0.2235 Bcc 0.0024 -0.171 -0.061 -0.057 0.6698 0.2157 0.7105 Baa -0.0010 -0.552 -0.197 -0.184 -0.0874 -0.3738 0.9234 21 H(1) Bbb -0.0009 -0.493 -0.176 -0.164 -0.1407 0.9223 0.3600 Bcc 0.0020 1.045 0.373 0.348 0.9862 0.0985 0.1332 --------------------------------------------------------------------------------- 1\1\GINC-NODE142\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\05-Jul-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M016\\0,2\H,-0.7357525 851,1.4127115194,-1.645211957\C,-0.7886871877,1.4685183867,-0.55718340 97\H,-0.0623806131,2.2049309497,-0.2160954155\H,-1.7767418157,1.821988 0435,-0.2658200976\C,-0.5068384328,0.1049744677,0.0602956265\C,0.83637 29311,-0.4676391294,-0.4060869081\H,0.8093675051,-0.5367219708,-1.5042 161881\H,0.9037727014,-1.5022214483,-0.0529609156\C,2.0384653948,0.287 2970165,0.0320067948\H,1.9603074322,1.3450360366,0.2443906908\C,3.3852 022808,-0.3229361255,-0.0922702625\H,3.6831638668,-0.4391371015,-1.143 5933003\H,3.4084144201,-1.3268195591,0.342239409\H,4.1507970739,0.2778 230814,0.3964000012\C,-0.6021040671,0.1409320961,1.5787616579\H,0.1394 011084,0.8277215688,1.9861107567\H,-0.4175399348,-0.8509133719,1.99059 94246\H,-1.590765,0.4705174679,1.891895007\O,-1.4211957937,-0.87555063 2,-0.4689820703\O,-2.7568279958,-0.5433092576,-0.1046050594\H,-3.11454 02888,-0.2451110382,-0.9460777844\\Version=EM64L-G09RevD.01\State=2-A\ HF=-386.7946117\S2=0.754814\S2-1=0.\S2A=0.750018\RMSD=6.595e-09\RMSF=2 .178e-06\Dipole=0.3097327,0.5936238,-0.3195792\Quadrupole=1.1213658,-1 .3526267,0.2312609,-2.5401252,2.4116864,-0.2511832\PG=C01 [X(C6H13O2)] \\@ HERE WE GO...... SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER Job cpu time: 7 days 4 hours 21 minutes 39.9 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Thu Jul 5 09:48:10 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-mp-15-p16-avtz.chk" ---- M016 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.7357525851,1.4127115194,-1.645211957 C,0,-0.7886871877,1.4685183867,-0.5571834097 H,0,-0.0623806131,2.2049309497,-0.2160954155 H,0,-1.7767418157,1.8219880435,-0.2658200976 C,0,-0.5068384328,0.1049744677,0.0602956265 C,0,0.8363729311,-0.4676391294,-0.4060869081 H,0,0.8093675051,-0.5367219708,-1.5042161881 H,0,0.9037727014,-1.5022214483,-0.0529609156 C,0,2.0384653948,0.2872970165,0.0320067948 H,0,1.9603074322,1.3450360366,0.2443906908 C,0,3.3852022808,-0.3229361255,-0.0922702625 H,0,3.6831638668,-0.4391371015,-1.1435933003 H,0,3.4084144201,-1.3268195591,0.342239409 H,0,4.1507970739,0.2778230814,0.3964000012 C,0,-0.6021040671,0.1409320961,1.5787616579 H,0,0.1394011084,0.8277215688,1.9861107567 H,0,-0.4175399348,-0.8509133719,1.9905994246 H,0,-1.590765,0.4705174679,1.891895007 O,0,-1.4211957937,-0.875550632,-0.4689820703 O,0,-2.7568279958,-0.5433092576,-0.1046050594 H,0,-3.1145402888,-0.2451110382,-0.9460777844 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0907 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5231 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5328 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5219 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4414 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.1006 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0953 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.4856 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0817 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4838 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0941 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.089 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0897 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0897 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0882 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4238 calculate D2E/DX2 analytically ! ! R20 R(20,21) 0.9617 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.3385 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.1172 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.4632 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 107.5646 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.79 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.4857 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.9146 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.8238 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 110.0437 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.5466 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 100.9548 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 110.0439 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.7891 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.9805 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.4367 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 105.3016 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 110.2418 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.5819 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 119.7602 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 120.0501 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 118.9603 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.699 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.3059 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 111.9406 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 106.091 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.2792 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.2431 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 110.1986 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 110.1808 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 110.5573 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.4894 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.6494 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.7119 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 110.0217 calculate D2E/DX2 analytically ! ! A35 A(19,20,21) 101.3822 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 55.2353 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -178.7832 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -56.1607 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -64.8232 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 61.1583 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -176.2192 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 176.0704 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -57.9482 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 64.6744 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -58.0971 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -171.3951 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 65.6112 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 175.77 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 62.472 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -60.5217 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 58.9136 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -54.3844 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -177.3781 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -61.5455 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 178.7693 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 58.5788 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 64.6373 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -55.0479 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -175.2385 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 175.8321 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 56.1469 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -64.0437 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -63.3368 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 178.2857 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 60.3286 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -26.5063 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 166.2894 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,10) 95.9032 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,11) -71.3011 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,10) -148.6474 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,11) 44.1484 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 67.9745 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) -50.4094 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) -171.6983 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) -99.3315 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) 142.2846 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,14) 20.9957 calculate D2E/DX2 analytically ! ! D43 D(5,19,20,21) 107.6145 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.735753 1.412712 -1.645212 2 6 0 -0.788687 1.468518 -0.557183 3 1 0 -0.062381 2.204931 -0.216095 4 1 0 -1.776742 1.821988 -0.265820 5 6 0 -0.506838 0.104974 0.060296 6 6 0 0.836373 -0.467639 -0.406087 7 1 0 0.809368 -0.536722 -1.504216 8 1 0 0.903773 -1.502221 -0.052961 9 6 0 2.038465 0.287297 0.032007 10 1 0 1.960307 1.345036 0.244391 11 6 0 3.385202 -0.322936 -0.092270 12 1 0 3.683164 -0.439137 -1.143593 13 1 0 3.408414 -1.326820 0.342239 14 1 0 4.150797 0.277823 0.396400 15 6 0 -0.602104 0.140932 1.578762 16 1 0 0.139401 0.827722 1.986111 17 1 0 -0.417540 -0.850913 1.990599 18 1 0 -1.590765 0.470517 1.891895 19 8 0 -1.421196 -0.875551 -0.468982 20 8 0 -2.756828 -0.543309 -0.104605 21 1 0 -3.114540 -0.245111 -0.946078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090744 0.000000 3 H 1.767319 1.089112 0.000000 4 H 1.775919 1.089075 1.757314 0.000000 5 C 2.161327 1.523145 2.164198 2.160357 0.000000 6 C 2.746403 2.532263 2.826037 3.477130 1.532846 7 H 2.491499 2.733430 3.152120 3.712829 2.142865 8 H 3.704071 3.456003 3.834455 4.275609 2.141432 9 C 3.431604 3.120132 2.855246 4.123079 2.551982 10 H 3.293010 2.866137 2.245603 3.801754 2.767391 11 C 4.733537 4.565830 4.276830 5.592538 3.918465 12 H 4.817446 4.896987 4.677655 5.974424 4.393350 13 H 5.350618 5.122357 4.983113 6.096767 4.178365 14 H 5.416135 5.169679 4.673303 6.161063 4.672945 15 C 3.468327 2.521817 2.787993 2.758297 1.521876 16 H 3.780822 2.782142 2.605213 3.119513 2.156097 17 H 4.294692 3.465359 3.786004 3.752767 2.155868 18 H 3.758976 2.763570 3.128542 2.552801 2.159462 19 O 2.662610 2.429507 3.376344 2.728443 1.441393 20 O 3.206904 2.850589 3.850364 2.565383 2.347321 21 H 2.982582 2.915023 3.981364 2.554477 2.816994 6 7 8 9 10 6 C 0.000000 7 H 1.100631 0.000000 8 H 1.095263 1.745636 0.000000 9 C 1.485557 2.132996 2.120642 0.000000 10 H 2.229830 2.814836 3.051485 1.081678 0.000000 11 C 2.572149 2.945203 2.747681 1.483755 2.219414 12 H 2.940909 2.897978 3.169328 2.148203 2.842184 13 H 2.813109 3.284615 2.541688 2.139714 3.040625 14 H 3.490717 3.929501 3.730101 2.143552 2.441372 15 C 2.525708 3.457777 2.762270 3.063736 3.129915 16 H 2.808263 3.806960 3.189155 2.777954 2.572334 17 H 2.731904 3.717224 2.519168 3.341193 3.677716 18 H 3.471578 4.278871 3.727852 4.082165 4.011131 19 O 2.294987 2.482323 2.443618 3.684082 4.107855 20 O 3.606620 3.831019 3.784465 4.868615 5.093036 21 H 3.993848 3.974117 4.304047 5.271961 5.449758 11 12 13 14 15 11 C 0.000000 12 H 1.098892 0.000000 13 H 1.094130 1.752474 0.000000 14 H 1.088965 1.761900 1.768882 0.000000 15 C 4.348118 5.109914 4.446070 4.899672 0.000000 16 H 4.022301 4.894715 4.246270 4.349812 1.089699 17 H 4.367832 5.177692 4.193030 4.968422 1.089693 18 H 5.415416 6.152722 5.533864 5.936259 1.088177 19 O 4.852706 5.167209 4.918014 5.755542 2.428457 20 O 6.145995 6.524097 6.230873 6.974278 2.818642 21 H 6.556043 6.803340 6.736378 7.406810 3.582761 16 17 18 19 20 16 H 0.000000 17 H 1.768621 0.000000 18 H 1.769165 1.769853 0.000000 19 O 3.371065 2.656591 2.722938 0.000000 20 O 3.826090 3.155435 2.524591 1.423751 0.000000 21 H 4.509638 4.032974 3.299713 1.868820 0.961747 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.730660 1.063842 -1.901862 2 6 0 -0.784646 1.337639 -0.847422 3 1 0 -0.056215 2.125359 -0.660201 4 1 0 -1.771818 1.745595 -0.634940 5 6 0 -0.508167 0.125390 0.032341 6 6 0 0.833610 -0.533556 -0.306836 7 1 0 0.807622 -0.822141 -1.368642 8 1 0 0.897068 -1.476108 0.247393 9 6 0 2.037776 0.290347 -0.027462 10 1 0 1.962993 1.369425 -0.032432 11 6 0 3.382559 -0.336611 -0.023956 12 1 0 3.681322 -0.662943 -1.029845 13 1 0 3.401842 -1.232576 0.603733 14 1 0 4.149645 0.347811 0.335198 15 6 0 -0.605043 0.466502 1.512329 16 1 0 0.138341 1.218903 1.774469 17 1 0 -0.424342 -0.422737 2.115679 18 1 0 -1.592928 0.855446 1.750941 19 8 0 -1.425267 -0.938734 -0.290432 20 8 0 -2.760171 -0.535793 -0.002786 21 1 0 -3.115900 -0.411929 -0.887699 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0495049 1.0382092 1.0201125 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 408.4787466823 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 408.4657480951 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.80D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p16-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 = 0.7548 S= 0.5024 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) = -386.794611683 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0061 = 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 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 33 NBE= 32 NFC= 0 NFV= 0 NROrb= 667 NOA= 33 NOB= 32 NVA= 634 NVB= 635 **** Warning!!: The largest alpha MO coefficient is 0.11250185D+03 **** Warning!!: The largest beta MO coefficient is 0.10125694D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.25D-14 1.52D-09 XBig12= 6.90D+01 1.18D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.25D-14 1.52D-09 XBig12= 5.98D+00 2.58D-01. 63 vectors produced by pass 2 Test12= 6.25D-14 1.52D-09 XBig12= 2.80D-01 6.61D-02. 63 vectors produced by pass 3 Test12= 6.25D-14 1.52D-09 XBig12= 5.31D-03 1.23D-02. 63 vectors produced by pass 4 Test12= 6.25D-14 1.52D-09 XBig12= 5.41D-05 7.97D-04. 63 vectors produced by pass 5 Test12= 6.25D-14 1.52D-09 XBig12= 3.98D-07 4.84D-05. 63 vectors produced by pass 6 Test12= 6.25D-14 1.52D-09 XBig12= 3.34D-09 5.19D-06. 42 vectors produced by pass 7 Test12= 6.25D-14 1.52D-09 XBig12= 2.91D-11 3.94D-07. 3 vectors produced by pass 8 Test12= 6.25D-14 1.52D-09 XBig12= 2.69D-13 3.74D-08. 3 vectors produced by pass 9 Test12= 6.25D-14 1.52D-09 XBig12= 3.53D-15 4.19D-09. 1 vectors produced by pass 10 Test12= 6.25D-14 1.52D-09 XBig12= 6.66D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 490 with 66 vectors. Isotropic polarizability for W= 0.000000 86.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.30498 -19.30471 -10.34756 -10.29449 -10.28701 Alpha occ. eigenvalues -- -10.28013 -10.27599 -10.26767 -1.22968 -1.01863 Alpha occ. eigenvalues -- -0.90615 -0.86022 -0.79341 -0.79091 -0.69665 Alpha occ. eigenvalues -- -0.64559 -0.60619 -0.57871 -0.55970 -0.54874 Alpha occ. eigenvalues -- -0.51276 -0.50780 -0.49893 -0.48065 -0.47275 Alpha occ. eigenvalues -- -0.46518 -0.45203 -0.43652 -0.43414 -0.40862 Alpha occ. eigenvalues -- -0.38119 -0.35104 -0.26839 Alpha virt. eigenvalues -- 0.02836 0.03291 0.03759 0.04120 0.05118 Alpha virt. eigenvalues -- 0.05395 0.05466 0.06160 0.06299 0.07362 Alpha virt. eigenvalues -- 0.07703 0.08266 0.08648 0.10241 0.10830 Alpha virt. eigenvalues -- 0.11269 0.11504 0.11629 0.12226 0.12670 Alpha virt. eigenvalues -- 0.13064 0.13325 0.13715 0.14393 0.14893 Alpha virt. eigenvalues -- 0.15007 0.15463 0.15870 0.16173 0.16497 Alpha virt. eigenvalues -- 0.17346 0.17838 0.18554 0.18946 0.19398 Alpha virt. eigenvalues -- 0.19684 0.20040 0.21297 0.21543 0.22653 Alpha virt. eigenvalues -- 0.22935 0.23374 0.23436 0.23652 0.23994 Alpha virt. eigenvalues -- 0.25753 0.26112 0.26932 0.27367 0.27936 Alpha virt. eigenvalues -- 0.28662 0.29183 0.29230 0.29845 0.30154 Alpha virt. eigenvalues -- 0.30538 0.30761 0.31392 0.32017 0.32240 Alpha virt. eigenvalues -- 0.33022 0.33204 0.33894 0.34553 0.34763 Alpha virt. eigenvalues -- 0.35747 0.35970 0.36097 0.37158 0.37520 Alpha virt. eigenvalues -- 0.37715 0.38089 0.38482 0.38841 0.39134 Alpha virt. eigenvalues -- 0.39396 0.39730 0.40567 0.40822 0.41215 Alpha virt. eigenvalues -- 0.41667 0.42440 0.42833 0.43179 0.43868 Alpha virt. eigenvalues -- 0.44034 0.44156 0.44335 0.44776 0.45137 Alpha virt. eigenvalues -- 0.45805 0.46276 0.46831 0.47030 0.47841 Alpha virt. eigenvalues -- 0.48530 0.48908 0.49126 0.49579 0.50183 Alpha virt. eigenvalues -- 0.50314 0.50456 0.51569 0.52681 0.53126 Alpha virt. eigenvalues -- 0.53167 0.53559 0.54880 0.55075 0.55483 Alpha virt. eigenvalues -- 0.55930 0.56157 0.57161 0.57489 0.58008 Alpha virt. eigenvalues -- 0.58742 0.58906 0.60044 0.60872 0.61441 Alpha virt. eigenvalues -- 0.61829 0.62645 0.63286 0.64000 0.65109 Alpha virt. eigenvalues -- 0.65282 0.66239 0.66898 0.67910 0.68400 Alpha virt. eigenvalues -- 0.68946 0.69903 0.70117 0.70617 0.71812 Alpha virt. eigenvalues -- 0.72855 0.73473 0.74179 0.74703 0.75157 Alpha virt. eigenvalues -- 0.76121 0.76153 0.76629 0.77691 0.78317 Alpha virt. eigenvalues -- 0.79032 0.79993 0.80114 0.80630 0.81702 Alpha virt. eigenvalues -- 0.82132 0.82797 0.83081 0.83902 0.84676 Alpha virt. eigenvalues -- 0.85368 0.85927 0.86123 0.86938 0.87139 Alpha virt. eigenvalues -- 0.87521 0.88416 0.88998 0.89814 0.90222 Alpha virt. eigenvalues -- 0.91014 0.91459 0.92038 0.92817 0.93396 Alpha virt. eigenvalues -- 0.94396 0.94626 0.95354 0.95813 0.96371 Alpha virt. eigenvalues -- 0.96995 0.97462 0.97697 0.98882 0.99364 Alpha virt. eigenvalues -- 0.99835 1.00545 1.01186 1.01768 1.02262 Alpha virt. eigenvalues -- 1.03099 1.03543 1.04093 1.04489 1.04872 Alpha virt. eigenvalues -- 1.05861 1.06852 1.07415 1.07770 1.08278 Alpha virt. eigenvalues -- 1.09215 1.09440 1.10130 1.10663 1.11484 Alpha virt. eigenvalues -- 1.12730 1.13007 1.13730 1.14423 1.15215 Alpha virt. eigenvalues -- 1.15958 1.16659 1.17248 1.17373 1.18555 Alpha virt. eigenvalues -- 1.19239 1.19713 1.20068 1.21027 1.21782 Alpha virt. eigenvalues -- 1.22714 1.23015 1.24094 1.25305 1.25460 Alpha virt. eigenvalues -- 1.27135 1.28003 1.28265 1.28748 1.29666 Alpha virt. eigenvalues -- 1.30786 1.30934 1.32107 1.33403 1.33765 Alpha virt. eigenvalues -- 1.34886 1.36086 1.36310 1.37147 1.37713 Alpha virt. eigenvalues -- 1.39078 1.39524 1.39915 1.40744 1.41696 Alpha virt. eigenvalues -- 1.42178 1.43449 1.43710 1.45138 1.45623 Alpha virt. eigenvalues -- 1.46660 1.47152 1.47811 1.48870 1.49896 Alpha virt. eigenvalues -- 1.50572 1.50758 1.51438 1.52042 1.52519 Alpha virt. eigenvalues -- 1.53286 1.53635 1.54605 1.55618 1.55842 Alpha virt. eigenvalues -- 1.56209 1.56882 1.58349 1.58556 1.59304 Alpha virt. eigenvalues -- 1.59803 1.60862 1.61229 1.61821 1.62197 Alpha virt. eigenvalues -- 1.62973 1.64485 1.65105 1.65657 1.66352 Alpha virt. eigenvalues -- 1.66811 1.68166 1.69034 1.69214 1.69855 Alpha virt. eigenvalues -- 1.70331 1.70851 1.72156 1.72620 1.73331 Alpha virt. eigenvalues -- 1.74951 1.75619 1.76248 1.77010 1.78601 Alpha virt. eigenvalues -- 1.78657 1.79256 1.80457 1.81582 1.82128 Alpha virt. eigenvalues -- 1.82893 1.84061 1.84751 1.85612 1.86328 Alpha virt. eigenvalues -- 1.87206 1.88165 1.88397 1.89178 1.90422 Alpha virt. eigenvalues -- 1.91252 1.91886 1.93565 1.93826 1.94721 Alpha virt. eigenvalues -- 1.95645 1.96539 1.97209 1.98248 1.98767 Alpha virt. eigenvalues -- 2.00278 2.02301 2.02401 2.03628 2.04112 Alpha virt. eigenvalues -- 2.05270 2.06003 2.06837 2.07468 2.08873 Alpha virt. eigenvalues -- 2.10581 2.11941 2.12421 2.13000 2.15039 Alpha virt. eigenvalues -- 2.15410 2.16435 2.17626 2.18024 2.18383 Alpha virt. eigenvalues -- 2.20007 2.20886 2.21690 2.24059 2.24781 Alpha virt. eigenvalues -- 2.25430 2.26049 2.27867 2.28922 2.30117 Alpha virt. eigenvalues -- 2.30721 2.31479 2.34321 2.34703 2.36070 Alpha virt. eigenvalues -- 2.36797 2.37468 2.39929 2.41022 2.41411 Alpha virt. eigenvalues -- 2.43039 2.43914 2.46065 2.46626 2.48893 Alpha virt. eigenvalues -- 2.51762 2.53607 2.56588 2.58543 2.59895 Alpha virt. eigenvalues -- 2.60750 2.64687 2.65725 2.69732 2.70510 Alpha virt. eigenvalues -- 2.71453 2.72295 2.75192 2.77696 2.80775 Alpha virt. eigenvalues -- 2.81186 2.82865 2.88199 2.90761 2.95100 Alpha virt. eigenvalues -- 2.96913 3.01508 3.02354 3.02654 3.04205 Alpha virt. eigenvalues -- 3.07120 3.10706 3.12526 3.14628 3.14858 Alpha virt. eigenvalues -- 3.17723 3.19841 3.21735 3.25038 3.26032 Alpha virt. eigenvalues -- 3.27343 3.29291 3.29712 3.31518 3.32463 Alpha virt. eigenvalues -- 3.33865 3.36138 3.37427 3.37923 3.38609 Alpha virt. eigenvalues -- 3.40244 3.42281 3.43626 3.43941 3.45685 Alpha virt. eigenvalues -- 3.47537 3.47706 3.49263 3.49745 3.50191 Alpha virt. eigenvalues -- 3.52158 3.52617 3.53542 3.55208 3.57068 Alpha virt. eigenvalues -- 3.57869 3.58770 3.59691 3.60731 3.61636 Alpha virt. eigenvalues -- 3.63004 3.63232 3.65141 3.65753 3.67277 Alpha virt. eigenvalues -- 3.67833 3.68252 3.69766 3.71371 3.71853 Alpha virt. eigenvalues -- 3.72577 3.73886 3.74959 3.76080 3.76239 Alpha virt. eigenvalues -- 3.77560 3.78275 3.80226 3.80945 3.82278 Alpha virt. eigenvalues -- 3.83297 3.84763 3.85907 3.87235 3.88073 Alpha virt. eigenvalues -- 3.88523 3.90057 3.92247 3.93233 3.94461 Alpha virt. eigenvalues -- 3.94823 3.96406 3.98774 3.99953 4.00874 Alpha virt. eigenvalues -- 4.01232 4.02057 4.03250 4.03938 4.06115 Alpha virt. eigenvalues -- 4.06731 4.07359 4.08476 4.10054 4.10743 Alpha virt. eigenvalues -- 4.11049 4.13744 4.14359 4.17137 4.17957 Alpha virt. eigenvalues -- 4.19803 4.20702 4.21619 4.21849 4.22501 Alpha virt. eigenvalues -- 4.25020 4.26947 4.27275 4.28525 4.31568 Alpha virt. eigenvalues -- 4.33467 4.34372 4.35578 4.36872 4.39257 Alpha virt. eigenvalues -- 4.39715 4.41247 4.44495 4.45619 4.46741 Alpha virt. eigenvalues -- 4.46923 4.48112 4.50943 4.52564 4.53537 Alpha virt. eigenvalues -- 4.55184 4.56744 4.57870 4.59355 4.59735 Alpha virt. eigenvalues -- 4.60417 4.61898 4.64256 4.64759 4.65435 Alpha virt. eigenvalues -- 4.66922 4.68306 4.69578 4.71225 4.72988 Alpha virt. eigenvalues -- 4.73045 4.74921 4.75727 4.78869 4.80039 Alpha virt. eigenvalues -- 4.81055 4.83201 4.84251 4.84671 4.86608 Alpha virt. eigenvalues -- 4.88627 4.90734 4.91755 4.93764 4.94168 Alpha virt. eigenvalues -- 4.96870 4.97612 5.01405 5.03007 5.04479 Alpha virt. eigenvalues -- 5.05339 5.06828 5.09633 5.10461 5.11038 Alpha virt. eigenvalues -- 5.12687 5.13202 5.15710 5.16436 5.17835 Alpha virt. eigenvalues -- 5.19625 5.19984 5.21737 5.22744 5.25439 Alpha virt. eigenvalues -- 5.26075 5.27640 5.29291 5.30178 5.31075 Alpha virt. eigenvalues -- 5.32364 5.33268 5.34001 5.36258 5.38750 Alpha virt. eigenvalues -- 5.41168 5.42867 5.44448 5.46856 5.49535 Alpha virt. eigenvalues -- 5.51092 5.52516 5.53968 5.57019 5.59428 Alpha virt. eigenvalues -- 5.59689 5.62694 5.64393 5.67970 5.70516 Alpha virt. eigenvalues -- 5.75158 5.77684 5.83267 5.85879 5.88170 Alpha virt. eigenvalues -- 5.90588 5.90681 5.92814 5.98356 5.98568 Alpha virt. eigenvalues -- 6.01253 6.02043 6.03106 6.05437 6.07549 Alpha virt. eigenvalues -- 6.09662 6.12054 6.21892 6.32461 6.36489 Alpha virt. eigenvalues -- 6.38794 6.40846 6.47076 6.50692 6.51072 Alpha virt. eigenvalues -- 6.54208 6.61363 6.64001 6.65773 6.69493 Alpha virt. eigenvalues -- 6.71387 6.74365 6.76228 6.79446 6.86212 Alpha virt. eigenvalues -- 6.94105 6.96480 6.98530 7.01998 7.05303 Alpha virt. eigenvalues -- 7.13265 7.14650 7.21468 7.32964 7.42197 Alpha virt. eigenvalues -- 7.55004 7.65932 7.78734 7.89467 8.27508 Alpha virt. eigenvalues -- 8.43132 15.32891 15.72036 16.58736 17.13543 Alpha virt. eigenvalues -- 17.58429 17.84185 19.06962 19.87384 Beta occ. eigenvalues -- -19.30499 -19.30469 -10.34742 -10.28777 -10.28329 Beta occ. eigenvalues -- -10.28089 -10.27600 -10.26759 -1.22965 -1.01838 Beta occ. eigenvalues -- -0.89564 -0.85161 -0.79276 -0.78911 -0.68386 Beta occ. eigenvalues -- -0.63389 -0.60554 -0.57663 -0.55730 -0.54149 Beta occ. eigenvalues -- -0.50827 -0.50392 -0.49001 -0.47440 -0.47105 Beta occ. eigenvalues -- -0.46348 -0.44837 -0.43185 -0.43055 -0.40730 Beta occ. eigenvalues -- -0.38099 -0.35084 Beta virt. eigenvalues -- 0.02148 0.03044 0.03559 0.04083 0.04356 Beta virt. eigenvalues -- 0.05331 0.05649 0.05867 0.06323 0.06691 Beta virt. eigenvalues -- 0.07652 0.07944 0.08458 0.09050 0.10339 Beta virt. eigenvalues -- 0.10979 0.11424 0.11644 0.11839 0.12374 Beta virt. eigenvalues -- 0.12932 0.13290 0.13520 0.13889 0.14469 Beta virt. eigenvalues -- 0.15004 0.15192 0.15838 0.16098 0.16548 Beta virt. eigenvalues -- 0.16689 0.17589 0.17929 0.18724 0.19015 Beta virt. eigenvalues -- 0.19516 0.19817 0.20207 0.21486 0.21716 Beta virt. eigenvalues -- 0.22774 0.23067 0.23619 0.23725 0.23868 Beta virt. eigenvalues -- 0.24158 0.25818 0.26238 0.27077 0.27547 Beta virt. eigenvalues -- 0.28041 0.28852 0.29285 0.29378 0.30047 Beta virt. eigenvalues -- 0.30399 0.30681 0.30980 0.31566 0.32195 Beta virt. eigenvalues -- 0.32476 0.33072 0.33647 0.33969 0.34726 Beta virt. eigenvalues -- 0.34908 0.35979 0.36040 0.36293 0.37459 Beta virt. eigenvalues -- 0.37641 0.37949 0.38189 0.38589 0.39008 Beta virt. eigenvalues -- 0.39448 0.39568 0.39840 0.40837 0.41131 Beta virt. eigenvalues -- 0.41283 0.41804 0.42516 0.43088 0.43272 Beta virt. eigenvalues -- 0.43980 0.44095 0.44146 0.44537 0.44857 Beta virt. eigenvalues -- 0.45246 0.45908 0.46399 0.46900 0.47254 Beta virt. eigenvalues -- 0.48105 0.48864 0.48992 0.49493 0.49670 Beta virt. eigenvalues -- 0.50326 0.50377 0.50612 0.51678 0.52780 Beta virt. eigenvalues -- 0.53143 0.53359 0.53712 0.55007 0.55207 Beta virt. eigenvalues -- 0.55546 0.56015 0.56222 0.57272 0.57548 Beta virt. eigenvalues -- 0.58088 0.58857 0.59000 0.60191 0.60957 Beta virt. eigenvalues -- 0.61552 0.61914 0.62676 0.63330 0.64112 Beta virt. eigenvalues -- 0.65110 0.65387 0.66312 0.67036 0.67974 Beta virt. eigenvalues -- 0.68512 0.69142 0.70044 0.70097 0.70580 Beta virt. eigenvalues -- 0.71919 0.72902 0.73500 0.74242 0.74647 Beta virt. eigenvalues -- 0.75351 0.76127 0.76167 0.76699 0.77793 Beta virt. eigenvalues -- 0.78329 0.79235 0.80033 0.80233 0.80766 Beta virt. eigenvalues -- 0.81709 0.82232 0.82877 0.83131 0.83953 Beta virt. eigenvalues -- 0.84699 0.85445 0.85980 0.86177 0.86993 Beta virt. eigenvalues -- 0.87301 0.87597 0.88443 0.89140 0.89885 Beta virt. eigenvalues -- 0.90293 0.91071 0.91501 0.92084 0.93060 Beta virt. eigenvalues -- 0.93503 0.94439 0.94805 0.95373 0.95938 Beta virt. eigenvalues -- 0.96400 0.97033 0.97675 0.97875 0.98970 Beta virt. eigenvalues -- 0.99559 1.00016 1.00601 1.01217 1.01885 Beta virt. eigenvalues -- 1.02398 1.03202 1.03724 1.04119 1.04486 Beta virt. eigenvalues -- 1.04951 1.06060 1.06853 1.07476 1.07736 Beta virt. eigenvalues -- 1.08348 1.09282 1.09452 1.10136 1.10796 Beta virt. eigenvalues -- 1.11522 1.12780 1.12982 1.13702 1.14389 Beta virt. eigenvalues -- 1.15319 1.16012 1.16705 1.17273 1.17443 Beta virt. eigenvalues -- 1.18607 1.19267 1.19736 1.20105 1.21045 Beta virt. eigenvalues -- 1.21821 1.22776 1.23008 1.24201 1.25411 Beta virt. eigenvalues -- 1.25477 1.27338 1.28053 1.28266 1.28795 Beta virt. eigenvalues -- 1.29748 1.30762 1.30924 1.32163 1.33406 Beta virt. eigenvalues -- 1.33709 1.34868 1.36058 1.36375 1.37212 Beta virt. eigenvalues -- 1.37976 1.39075 1.39553 1.40012 1.40804 Beta virt. eigenvalues -- 1.41717 1.42247 1.43477 1.43772 1.45218 Beta virt. eigenvalues -- 1.45766 1.46763 1.47145 1.47838 1.48972 Beta virt. eigenvalues -- 1.50057 1.50543 1.50819 1.51719 1.52030 Beta virt. eigenvalues -- 1.52636 1.53385 1.53948 1.54789 1.55776 Beta virt. eigenvalues -- 1.55940 1.56255 1.57009 1.58351 1.58740 Beta virt. eigenvalues -- 1.59382 1.59886 1.60948 1.61295 1.61909 Beta virt. eigenvalues -- 1.62262 1.63106 1.64614 1.65233 1.65751 Beta virt. eigenvalues -- 1.66435 1.66984 1.68215 1.69259 1.69338 Beta virt. eigenvalues -- 1.70041 1.70475 1.70985 1.72257 1.72739 Beta virt. eigenvalues -- 1.73490 1.75440 1.75673 1.76286 1.77137 Beta virt. eigenvalues -- 1.78787 1.78920 1.79424 1.80582 1.81658 Beta virt. eigenvalues -- 1.82182 1.83122 1.84426 1.84800 1.85704 Beta virt. eigenvalues -- 1.86421 1.87471 1.88294 1.88659 1.89340 Beta virt. eigenvalues -- 1.90576 1.91315 1.91988 1.93659 1.93985 Beta virt. eigenvalues -- 1.94810 1.95793 1.96706 1.97375 1.98471 Beta virt. eigenvalues -- 1.98827 2.00350 2.02484 2.02611 2.03728 Beta virt. eigenvalues -- 2.04259 2.05366 2.06182 2.06923 2.07735 Beta virt. eigenvalues -- 2.09187 2.10700 2.12081 2.12544 2.13152 Beta virt. eigenvalues -- 2.15169 2.15474 2.16657 2.17899 2.18178 Beta virt. eigenvalues -- 2.18660 2.20149 2.21101 2.21784 2.24187 Beta virt. eigenvalues -- 2.24961 2.25534 2.26103 2.28017 2.28994 Beta virt. eigenvalues -- 2.30267 2.30942 2.31635 2.34505 2.34856 Beta virt. eigenvalues -- 2.36272 2.36929 2.37660 2.40122 2.41112 Beta virt. eigenvalues -- 2.41721 2.43092 2.43971 2.46189 2.46811 Beta virt. eigenvalues -- 2.49084 2.51942 2.53840 2.56661 2.58685 Beta virt. eigenvalues -- 2.59920 2.60902 2.64782 2.65797 2.70247 Beta virt. eigenvalues -- 2.70556 2.71580 2.72376 2.75232 2.77813 Beta virt. eigenvalues -- 2.80891 2.81313 2.83168 2.88393 2.90851 Beta virt. eigenvalues -- 2.95465 2.96979 3.01620 3.03055 3.03187 Beta virt. eigenvalues -- 3.05827 3.08113 3.11631 3.13119 3.14840 Beta virt. eigenvalues -- 3.15344 3.18015 3.20396 3.22096 3.25357 Beta virt. eigenvalues -- 3.26384 3.27965 3.29546 3.30014 3.32050 Beta virt. eigenvalues -- 3.32967 3.34502 3.36409 3.37699 3.38524 Beta virt. eigenvalues -- 3.38921 3.40650 3.42492 3.44254 3.44824 Beta virt. eigenvalues -- 3.45946 3.47820 3.48069 3.49673 3.50396 Beta virt. eigenvalues -- 3.50774 3.52412 3.53189 3.54262 3.55561 Beta virt. eigenvalues -- 3.57210 3.58091 3.58993 3.60001 3.61427 Beta virt. eigenvalues -- 3.61836 3.63295 3.63512 3.65523 3.66439 Beta virt. eigenvalues -- 3.67513 3.68092 3.68620 3.70095 3.71848 Beta virt. eigenvalues -- 3.72585 3.72877 3.74157 3.75787 3.76320 Beta virt. eigenvalues -- 3.76504 3.78267 3.78801 3.80726 3.81196 Beta virt. eigenvalues -- 3.82413 3.83692 3.84994 3.86347 3.87517 Beta virt. eigenvalues -- 3.88472 3.89171 3.90473 3.92495 3.93929 Beta virt. eigenvalues -- 3.94976 3.95600 3.96616 3.99104 4.00441 Beta virt. eigenvalues -- 4.01095 4.01587 4.02233 4.03664 4.04327 Beta virt. eigenvalues -- 4.06292 4.06890 4.07513 4.08751 4.10341 Beta virt. eigenvalues -- 4.11034 4.11225 4.14183 4.14819 4.17614 Beta virt. eigenvalues -- 4.18338 4.20161 4.21482 4.21922 4.22151 Beta virt. eigenvalues -- 4.22769 4.25338 4.27376 4.27482 4.28803 Beta virt. eigenvalues -- 4.31873 4.34079 4.34655 4.35813 4.37205 Beta virt. eigenvalues -- 4.39788 4.39977 4.41461 4.44571 4.45810 Beta virt. eigenvalues -- 4.46967 4.47201 4.48478 4.51077 4.52939 Beta virt. eigenvalues -- 4.54010 4.55424 4.57124 4.58023 4.59504 Beta virt. eigenvalues -- 4.59812 4.60562 4.62437 4.64562 4.64995 Beta virt. eigenvalues -- 4.65721 4.67194 4.68644 4.69812 4.71454 Beta virt. eigenvalues -- 4.73227 4.73408 4.75141 4.75899 4.79044 Beta virt. eigenvalues -- 4.80209 4.81267 4.83359 4.84516 4.85002 Beta virt. eigenvalues -- 4.86768 4.88829 4.91029 4.92061 4.94030 Beta virt. eigenvalues -- 4.94386 4.97398 4.97935 5.01692 5.03145 Beta virt. eigenvalues -- 5.04646 5.05546 5.07118 5.10282 5.10803 Beta virt. eigenvalues -- 5.11294 5.13131 5.13501 5.15892 5.16604 Beta virt. eigenvalues -- 5.18041 5.19824 5.20454 5.21945 5.22852 Beta virt. eigenvalues -- 5.25712 5.26384 5.27977 5.29772 5.30429 Beta virt. eigenvalues -- 5.31181 5.32628 5.33349 5.34218 5.36339 Beta virt. eigenvalues -- 5.39013 5.41370 5.43088 5.44629 5.47096 Beta virt. eigenvalues -- 5.49611 5.51289 5.52892 5.54180 5.57140 Beta virt. eigenvalues -- 5.59662 5.59972 5.62850 5.64555 5.68211 Beta virt. eigenvalues -- 5.70583 5.75472 5.78198 5.83308 5.86117 Beta virt. eigenvalues -- 5.88399 5.90792 5.90948 5.92862 5.98483 Beta virt. eigenvalues -- 5.98692 6.01594 6.02397 6.03478 6.05538 Beta virt. eigenvalues -- 6.07604 6.09793 6.12163 6.21920 6.32591 Beta virt. eigenvalues -- 6.36927 6.38827 6.41148 6.47134 6.50704 Beta virt. eigenvalues -- 6.51333 6.54289 6.61399 6.64030 6.65825 Beta virt. eigenvalues -- 6.69505 6.71392 6.74377 6.76335 6.79450 Beta virt. eigenvalues -- 6.86220 6.94108 6.96489 6.98530 7.01999 Beta virt. eigenvalues -- 7.05307 7.13266 7.14654 7.21475 7.32971 Beta virt. eigenvalues -- 7.42201 7.55012 7.65938 7.78737 7.89471 Beta virt. eigenvalues -- 8.27508 8.43135 15.32952 15.72077 16.60271 Beta virt. eigenvalues -- 17.13541 17.58465 17.84189 19.07244 19.87567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.407450 0.515794 -0.009836 0.012045 -0.112634 -0.042833 2 C 0.515794 6.818568 0.360730 0.479651 -0.574229 -0.042443 3 H -0.009836 0.360730 0.394922 -0.017101 0.004715 -0.011914 4 H 0.012045 0.479651 -0.017101 0.376135 -0.120380 0.024425 5 C -0.112634 -0.574229 0.004715 -0.120380 6.731292 -0.379223 6 C -0.042833 -0.042443 -0.011914 0.024425 -0.379223 6.106508 7 H -0.027705 -0.056604 0.006546 -0.004200 -0.076679 0.435518 8 H 0.003586 0.032051 0.002987 0.002798 -0.117732 0.532464 9 C -0.006042 -0.030270 0.002266 -0.003023 0.099196 -0.383977 10 H -0.003940 -0.041687 -0.025065 0.001327 0.098909 -0.047695 11 C 0.003210 0.009736 0.003084 0.000593 -0.102997 0.058977 12 H 0.000446 0.001498 0.000075 0.000026 -0.003289 -0.003657 13 H 0.000227 0.001992 0.000072 0.000030 -0.006854 -0.007340 14 H 0.000209 0.000675 0.000466 0.000016 -0.002407 -0.000078 15 C 0.002576 -0.056519 -0.003009 -0.045836 -0.561883 -0.018677 16 H -0.003877 -0.030912 0.005706 -0.004757 0.023548 -0.014708 17 H 0.002588 0.005616 -0.001855 -0.002904 -0.075215 -0.032534 18 H -0.003839 -0.040267 -0.003573 -0.005775 -0.095681 0.006870 19 O 0.017643 0.091845 0.001949 0.006542 -0.605376 0.020451 20 O -0.003361 0.004049 0.002850 0.002456 -0.160237 0.017529 21 H 0.007458 0.024951 -0.001392 0.006476 -0.004485 -0.006783 7 8 9 10 11 12 1 H -0.027705 0.003586 -0.006042 -0.003940 0.003210 0.000446 2 C -0.056604 0.032051 -0.030270 -0.041687 0.009736 0.001498 3 H 0.006546 0.002987 0.002266 -0.025065 0.003084 0.000075 4 H -0.004200 0.002798 -0.003023 0.001327 0.000593 0.000026 5 C -0.076679 -0.117732 0.099196 0.098909 -0.102997 -0.003289 6 C 0.435518 0.532464 -0.383977 -0.047695 0.058977 -0.003657 7 H 0.482705 -0.024786 -0.066180 -0.006389 -0.005007 0.001433 8 H -0.024786 0.465747 -0.060613 -0.005198 0.025916 -0.002466 9 C -0.066180 -0.060613 7.141129 0.240549 -0.289004 -0.036846 10 H -0.006389 -0.005198 0.240549 0.545912 -0.098094 -0.005057 11 C -0.005007 0.025916 -0.289004 -0.098094 6.167757 0.404154 12 H 0.001433 -0.002466 -0.036846 -0.005057 0.404154 0.345868 13 H -0.002738 -0.002623 -0.026427 -0.005125 0.413108 0.014719 14 H 0.000477 0.000978 -0.023271 -0.012026 0.415110 0.002797 15 C 0.022577 -0.030010 -0.025296 -0.022608 0.010883 0.002057 16 H 0.007501 -0.000529 -0.003940 -0.004165 0.002222 -0.000161 17 H 0.001272 -0.013982 -0.013090 -0.001378 0.000795 0.000521 18 H 0.001329 -0.003725 0.018040 0.003422 -0.001509 0.000062 19 O 0.028428 0.007376 0.013111 -0.005238 0.001246 -0.000137 20 O 0.000440 -0.005029 -0.002512 -0.000556 0.000356 0.000038 21 H -0.002413 0.000147 0.000498 0.000439 -0.000028 -0.000019 13 14 15 16 17 18 1 H 0.000227 0.000209 0.002576 -0.003877 0.002588 -0.003839 2 C 0.001992 0.000675 -0.056519 -0.030912 0.005616 -0.040267 3 H 0.000072 0.000466 -0.003009 0.005706 -0.001855 -0.003573 4 H 0.000030 0.000016 -0.045836 -0.004757 -0.002904 -0.005775 5 C -0.006854 -0.002407 -0.561883 0.023548 -0.075215 -0.095681 6 C -0.007340 -0.000078 -0.018677 -0.014708 -0.032534 0.006870 7 H -0.002738 0.000477 0.022577 0.007501 0.001272 0.001329 8 H -0.002623 0.000978 -0.030010 -0.000529 -0.013982 -0.003725 9 C -0.026427 -0.023271 -0.025296 -0.003940 -0.013090 0.018040 10 H -0.005125 -0.012026 -0.022608 -0.004165 -0.001378 0.003422 11 C 0.413108 0.415110 0.010883 0.002222 0.000795 -0.001509 12 H 0.014719 0.002797 0.002057 -0.000161 0.000521 0.000062 13 H 0.348219 0.001724 0.003981 -0.000252 0.000999 0.000037 14 H 0.001724 0.336311 0.000211 0.000291 -0.000227 -0.000194 15 C 0.003981 0.000211 6.642159 0.344607 0.491959 0.447844 16 H -0.000252 0.000291 0.344607 0.420150 -0.015777 -0.040621 17 H 0.000999 -0.000227 0.491959 -0.015777 0.394710 0.005438 18 H 0.000037 -0.000194 0.447844 -0.040621 0.005438 0.439735 19 O 0.000280 0.000109 0.115957 0.000981 0.015695 0.019197 20 O -0.000045 0.000014 0.023978 0.010655 -0.008940 -0.024553 21 H 0.000038 -0.000005 -0.002659 -0.001979 0.000319 0.002823 19 20 21 1 H 0.017643 -0.003361 0.007458 2 C 0.091845 0.004049 0.024951 3 H 0.001949 0.002850 -0.001392 4 H 0.006542 0.002456 0.006476 5 C -0.605376 -0.160237 -0.004485 6 C 0.020451 0.017529 -0.006783 7 H 0.028428 0.000440 -0.002413 8 H 0.007376 -0.005029 0.000147 9 C 0.013111 -0.002512 0.000498 10 H -0.005238 -0.000556 0.000439 11 C 0.001246 0.000356 -0.000028 12 H -0.000137 0.000038 -0.000019 13 H 0.000280 -0.000045 0.000038 14 H 0.000109 0.000014 -0.000005 15 C 0.115957 0.023978 -0.002659 16 H 0.000981 0.010655 -0.001979 17 H 0.015695 -0.008940 0.000319 18 H 0.019197 -0.024553 0.002823 19 O 9.026600 -0.164351 0.020505 20 O -0.164351 8.465046 0.174484 21 H 0.020505 0.174484 0.626067 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000303 -0.001753 0.000183 -0.000512 -0.000159 0.000159 2 C -0.001753 0.022392 -0.001021 -0.000115 -0.005019 0.003590 3 H 0.000183 -0.001021 -0.003173 0.003234 0.005040 0.001820 4 H -0.000512 -0.000115 0.003234 -0.004068 -0.004541 -0.000261 5 C -0.000159 -0.005019 0.005040 -0.004541 -0.001376 0.010094 6 C 0.000159 0.003590 0.001820 -0.000261 0.010094 -0.094738 7 H -0.001009 0.003029 0.000800 -0.000267 -0.003246 0.014084 8 H 0.000238 -0.000838 -0.000599 0.000309 -0.003699 0.021209 9 C 0.001444 -0.013710 -0.005546 0.002569 -0.003670 -0.035945 10 H 0.000275 -0.000785 -0.000441 0.000548 0.001638 0.014616 11 C -0.000215 -0.000238 0.000642 -0.000440 0.001891 0.031814 12 H 0.000004 0.000385 0.000198 -0.000042 -0.000002 0.004314 13 H -0.000032 0.000035 0.000034 -0.000016 0.000388 0.006142 14 H 0.000011 -0.000197 -0.000075 0.000000 -0.000279 0.000482 15 C 0.000046 -0.007302 -0.002320 0.002697 -0.003644 0.009090 16 H 0.000194 -0.003659 -0.001121 0.000448 -0.000211 0.005378 17 H -0.000049 -0.000415 0.000376 -0.000337 -0.001165 -0.000637 18 H -0.000310 0.006398 0.000680 -0.000585 0.001870 -0.006126 19 O 0.000494 -0.004206 -0.001716 0.002010 0.007258 0.001827 20 O -0.000137 0.001080 0.000049 0.000216 -0.001062 -0.000219 21 H -0.000002 0.000367 0.000057 -0.000056 -0.000135 0.000059 7 8 9 10 11 12 1 H -0.001009 0.000238 0.001444 0.000275 -0.000215 0.000004 2 C 0.003029 -0.000838 -0.013710 -0.000785 -0.000238 0.000385 3 H 0.000800 -0.000599 -0.005546 -0.000441 0.000642 0.000198 4 H -0.000267 0.000309 0.002569 0.000548 -0.000440 -0.000042 5 C -0.003246 -0.003699 -0.003670 0.001638 0.001891 -0.000002 6 C 0.014084 0.021209 -0.035945 0.014616 0.031814 0.004314 7 H 0.039554 -0.002614 0.006796 0.000180 0.003310 -0.000391 8 H -0.002614 0.024539 -0.041180 0.002413 0.004711 0.000340 9 C 0.006796 -0.041180 1.380493 -0.060164 -0.109663 -0.011651 10 H 0.000180 0.002413 -0.060164 -0.085165 0.014143 -0.000013 11 C 0.003310 0.004711 -0.109663 0.014143 -0.032030 0.016280 12 H -0.000391 0.000340 -0.011651 -0.000013 0.016280 0.033050 13 H 0.000765 0.000118 -0.018863 0.000328 0.007701 -0.001366 14 H -0.000098 0.000079 0.006545 -0.000214 -0.000707 -0.001414 15 C -0.000375 0.003749 -0.019960 -0.000488 -0.000703 -0.000346 16 H -0.000339 0.000935 -0.016063 0.000524 0.000994 -0.000347 17 H 0.000085 -0.000186 0.000414 0.000068 -0.000618 0.000020 18 H 0.000236 -0.001049 0.012592 0.000230 -0.001122 0.000030 19 O -0.001244 -0.000818 -0.003333 -0.000261 -0.000142 0.000031 20 O 0.000335 0.000093 0.000029 0.000019 -0.000093 -0.000004 21 H 0.000084 0.000002 -0.000108 0.000017 0.000003 0.000001 13 14 15 16 17 18 1 H -0.000032 0.000011 0.000046 0.000194 -0.000049 -0.000310 2 C 0.000035 -0.000197 -0.007302 -0.003659 -0.000415 0.006398 3 H 0.000034 -0.000075 -0.002320 -0.001121 0.000376 0.000680 4 H -0.000016 0.000000 0.002697 0.000448 -0.000337 -0.000585 5 C 0.000388 -0.000279 -0.003644 -0.000211 -0.001165 0.001870 6 C 0.006142 0.000482 0.009090 0.005378 -0.000637 -0.006126 7 H 0.000765 -0.000098 -0.000375 -0.000339 0.000085 0.000236 8 H 0.000118 0.000079 0.003749 0.000935 -0.000186 -0.001049 9 C -0.018863 0.006545 -0.019960 -0.016063 0.000414 0.012592 10 H 0.000328 -0.000214 -0.000488 0.000524 0.000068 0.000230 11 C 0.007701 -0.000707 -0.000703 0.000994 -0.000618 -0.001122 12 H -0.001366 -0.001414 -0.000346 -0.000347 0.000020 0.000030 13 H 0.012530 0.002327 -0.000128 0.000094 -0.000075 0.000012 14 H 0.002327 0.000613 0.000270 0.000347 -0.000042 -0.000103 15 C -0.000128 0.000270 0.038293 0.007243 0.003081 -0.020084 16 H 0.000094 0.000347 0.007243 0.003054 0.000162 -0.006977 17 H -0.000075 -0.000042 0.003081 0.000162 -0.000284 -0.002785 18 H 0.000012 -0.000103 -0.020084 -0.006977 -0.002785 0.019482 19 O -0.000131 0.000031 0.000905 0.000313 0.000637 -0.000591 20 O -0.000002 -0.000004 -0.000037 -0.000103 -0.000071 0.000079 21 H 0.000002 -0.000001 -0.000054 -0.000029 0.000017 -0.000015 19 20 21 1 H 0.000494 -0.000137 -0.000002 2 C -0.004206 0.001080 0.000367 3 H -0.001716 0.000049 0.000057 4 H 0.002010 0.000216 -0.000056 5 C 0.007258 -0.001062 -0.000135 6 C 0.001827 -0.000219 0.000059 7 H -0.001244 0.000335 0.000084 8 H -0.000818 0.000093 0.000002 9 C -0.003333 0.000029 -0.000108 10 H -0.000261 0.000019 0.000017 11 C -0.000142 -0.000093 0.000003 12 H 0.000031 -0.000004 0.000001 13 H -0.000131 -0.000002 0.000002 14 H 0.000031 -0.000004 -0.000001 15 C 0.000905 -0.000037 -0.000054 16 H 0.000313 -0.000103 -0.000029 17 H 0.000637 -0.000071 0.000017 18 H -0.000591 0.000079 -0.000015 19 O -0.000715 -0.000105 -0.000382 20 O -0.000105 -0.000838 0.000117 21 H -0.000382 0.000117 0.000264 Mulliken charges and spin densities: 1 2 1 H 0.240835 -0.000828 2 C -1.474225 -0.001981 3 H 0.287378 -0.002898 4 H 0.291454 0.000791 5 C 2.041642 -0.000031 6 C -0.210878 -0.013246 7 H 0.284475 0.059673 8 H 0.192644 0.007752 9 C -0.544299 1.071027 10 H 0.393661 -0.112532 11 C -1.020510 -0.064481 12 H 0.277941 0.039077 13 H 0.265976 0.009862 14 H 0.278822 0.007571 15 C -1.342292 0.009936 16 H 0.306016 -0.009163 17 H 0.245989 -0.001803 18 H 0.274940 0.001862 19 O -0.612814 -0.000138 20 O -0.332311 -0.000658 21 H 0.155558 0.000208 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.654557 -0.004916 5 C 2.041642 -0.000031 6 C 0.266240 0.054179 9 C -0.150638 0.958494 11 C -0.197771 -0.007971 15 C -0.515347 0.000833 19 O -0.612814 -0.000138 20 O -0.176753 -0.000450 APT charges: 1 1 H -0.011976 2 C -0.041806 3 H 0.011518 4 H 0.001804 5 C 0.482465 6 C 0.027938 7 H -0.033929 8 H -0.014538 9 C 0.011949 10 H -0.001145 11 C 0.069693 12 H -0.029108 13 H -0.015527 14 H -0.016838 15 C -0.038663 16 H 0.009373 17 H -0.004502 18 H 0.008780 19 O -0.324684 20 O -0.329754 21 H 0.238949 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.040460 5 C 0.482465 6 C -0.020529 9 C 0.010805 11 C 0.008221 15 C -0.025012 19 O -0.324684 20 O -0.090805 Electronic spatial extent (au): = 1281.3476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7933 Y= 1.3120 Z= -1.0979 Tot= 1.8858 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.9923 YY= -52.3192 ZZ= -50.0978 XY= -2.7045 XZ= 3.8674 YZ= 0.0925 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4775 YY= -1.8494 ZZ= 0.3719 XY= -2.7045 XZ= 3.8674 YZ= 0.0925 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.2240 YYY= -2.6522 ZZZ= -4.7695 XYY= -0.6836 XXY= 3.0563 XXZ= -15.1406 XZZ= -11.5017 YZZ= -4.1192 YYZ= 1.2921 XYZ= -1.3033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1129.7636 YYYY= -255.0949 ZZZZ= -239.9078 XXXY= 7.1600 XXXZ= 55.3691 YYYX= 9.3075 YYYZ= 0.1609 ZZZX= 5.7286 ZZZY= 0.9474 XXYY= -244.6440 XXZZ= -226.5581 YYZZ= -83.6034 XXYZ= 9.0268 YYXZ= 3.1306 ZZXY= 3.0223 N-N= 4.084657480951D+02 E-N=-1.719498048363D+03 KE= 3.844594438371D+02 Exact polarizability: 102.678 -1.824 78.391 0.701 0.340 77.641 Approx polarizability: 96.267 -0.994 87.150 0.294 1.124 84.604 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00002 0.09974 0.03559 0.03327 2 C(13) -0.00070 -0.79139 -0.28239 -0.26398 3 H(1) 0.00019 0.86402 0.30830 0.28821 4 H(1) 0.00014 0.62078 0.22151 0.20707 5 C(13) 0.00572 6.42683 2.29325 2.14376 6 C(13) -0.02665 -29.96389 -10.69186 -9.99488 7 H(1) 0.02653 118.56409 42.30661 39.54872 8 H(1) 0.01126 50.34406 17.96401 16.79297 9 C(13) 0.04047 45.49715 16.23451 15.17621 10 H(1) -0.01318 -58.89141 -21.01392 -19.64406 11 C(13) -0.02700 -30.35841 -10.83264 -10.12648 12 H(1) 0.02736 122.27667 43.63136 40.78711 13 H(1) 0.01364 60.96939 21.75539 20.33720 14 H(1) 0.00239 10.68461 3.81253 3.56400 15 C(13) 0.00096 1.08339 0.38658 0.36138 16 H(1) 0.00067 2.98442 1.06491 0.99549 17 H(1) -0.00003 -0.14094 -0.05029 -0.04701 18 H(1) 0.00012 0.54579 0.19475 0.18206 19 O(17) -0.00336 2.03383 0.72572 0.67841 20 O(17) 0.00103 -0.62342 -0.22245 -0.20795 21 H(1) 0.00010 0.42514 0.15170 0.14181 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003091 -0.002154 -0.000936 2 Atom 0.005574 -0.002639 -0.002935 3 Atom 0.002843 0.001083 -0.003926 4 Atom 0.002681 -0.001045 -0.001636 5 Atom 0.018259 -0.008295 -0.009963 6 Atom 0.004424 -0.007509 0.003085 7 Atom 0.001466 -0.002315 0.000849 8 Atom -0.000656 0.010061 -0.009405 9 Atom -0.543751 -0.549329 1.093080 10 Atom -0.073971 0.071418 0.002553 11 Atom 0.007695 -0.008696 0.001001 12 Atom 0.006740 -0.004081 -0.002660 13 Atom 0.002905 0.005309 -0.008214 14 Atom 0.016730 -0.009465 -0.007264 15 Atom 0.009235 -0.004085 -0.005151 16 Atom 0.005880 -0.004393 -0.001487 17 Atom 0.002907 -0.002955 0.000048 18 Atom 0.003263 -0.001943 -0.001320 19 Atom 0.001937 -0.008182 0.006245 20 Atom -0.000392 0.000370 0.000022 21 Atom 0.001878 -0.000911 -0.000967 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002297 0.003880 -0.001188 2 Atom -0.003251 0.002417 -0.000490 3 Atom -0.007138 0.001985 -0.001964 4 Atom -0.001978 0.000752 -0.000264 5 Atom -0.003734 0.000545 0.000326 6 Atom 0.011298 0.008178 0.002716 7 Atom 0.008274 0.006945 0.008426 8 Atom 0.011926 -0.001502 -0.000946 9 Atom 0.010885 -0.168902 -0.108547 10 Atom -0.010027 -0.008506 -0.002039 11 Atom -0.011082 -0.004820 0.000973 12 Atom -0.008779 -0.007175 0.005379 13 Atom -0.011984 0.004343 -0.003798 14 Atom 0.000098 0.002747 -0.000873 15 Atom 0.004430 -0.002226 0.002802 16 Atom -0.004186 -0.008508 0.004594 17 Atom 0.002010 -0.005222 -0.001610 18 Atom -0.001109 -0.002338 0.000777 19 Atom 0.000675 -0.000430 -0.000459 20 Atom 0.000508 0.002443 0.000126 21 Atom 0.000276 0.000388 0.000076 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0034 -1.795 -0.641 -0.599 -0.5716 -0.3631 0.7358 1 H(1) Bbb -0.0029 -1.535 -0.548 -0.512 0.0377 0.8842 0.4656 Bcc 0.0062 3.330 1.188 1.111 0.8197 -0.2938 0.4917 Baa -0.0040 -0.536 -0.191 -0.179 0.3900 0.7388 -0.5497 2 C(13) Bbb -0.0033 -0.443 -0.158 -0.148 0.0002 0.5969 0.8023 Bcc 0.0073 0.978 0.349 0.326 0.9208 -0.3130 0.2326 Baa -0.0053 -2.806 -1.001 -0.936 0.6216 0.7592 0.1927 3 H(1) Bbb -0.0045 -2.382 -0.850 -0.795 -0.2773 -0.0167 0.9606 Bcc 0.0097 5.188 1.851 1.731 0.7326 -0.6506 0.2001 Baa -0.0019 -1.023 -0.365 -0.341 0.4180 0.8504 -0.3194 4 H(1) Bbb -0.0017 -0.927 -0.331 -0.309 -0.0016 0.3522 0.9359 Bcc 0.0037 1.950 0.696 0.650 0.9084 -0.3907 0.1486 Baa -0.0101 -1.355 -0.483 -0.452 -0.0566 -0.2904 0.9552 5 C(13) Bbb -0.0087 -1.166 -0.416 -0.389 0.1253 0.9471 0.2954 Bcc 0.0188 2.520 0.899 0.841 0.9905 -0.1364 0.0172 Baa -0.0146 -1.954 -0.697 -0.652 -0.5469 0.8277 0.1261 6 C(13) Bbb -0.0020 -0.265 -0.095 -0.088 -0.3897 -0.3849 0.8366 Bcc 0.0165 2.219 0.792 0.740 0.7410 0.4084 0.5331 Baa -0.0100 -5.351 -1.909 -1.785 -0.3426 0.8359 -0.4288 7 H(1) Bbb -0.0058 -3.080 -1.099 -1.027 0.7238 -0.0561 -0.6877 Bcc 0.0158 8.431 3.008 2.812 0.5989 0.5460 0.5858 Baa -0.0099 -5.267 -1.879 -1.757 0.4022 -0.1982 0.8939 8 H(1) Bbb -0.0080 -4.269 -1.523 -1.424 0.7367 -0.5097 -0.4445 Bcc 0.0179 9.536 3.403 3.181 0.5437 0.8372 -0.0590 Baa -0.5610 -75.282 -26.862 -25.111 0.9936 0.0435 0.1043 9 C(13) Bbb -0.5565 -74.672 -26.645 -24.908 -0.0500 0.9969 0.0605 Bcc 1.1175 149.953 53.507 50.019 -0.1014 -0.0653 0.9927 Baa -0.0756 -40.343 -14.395 -13.457 0.9916 0.0691 0.1097 10 H(1) Bbb 0.0035 1.854 0.661 0.618 -0.1109 0.0135 0.9937 Bcc 0.0721 38.489 13.734 12.839 -0.0672 0.9975 -0.0210 Baa -0.0144 -1.932 -0.689 -0.645 0.4620 0.8824 0.0888 11 C(13) Bbb -0.0005 -0.068 -0.024 -0.023 0.2492 -0.2253 0.9419 Bcc 0.0149 2.000 0.714 0.667 0.8512 -0.4130 -0.3239 Baa -0.0095 -5.044 -1.800 -1.683 0.3155 0.8774 -0.3615 12 H(1) Bbb -0.0065 -3.444 -1.229 -1.149 0.5451 0.1443 0.8259 Bcc 0.0159 8.488 3.029 2.831 0.7768 -0.4576 -0.4327 Baa -0.0097 -5.194 -1.853 -1.732 -0.3905 -0.0795 0.9172 13 H(1) Bbb -0.0077 -4.107 -1.466 -1.370 0.6428 0.6896 0.3334 Bcc 0.0174 9.301 3.319 3.102 -0.6590 0.7198 -0.2182 Baa -0.0098 -5.235 -1.868 -1.746 -0.0411 0.9307 0.3635 14 H(1) Bbb -0.0072 -3.857 -1.376 -1.287 -0.1045 -0.3658 0.9248 Bcc 0.0170 9.092 3.244 3.033 0.9937 0.0000 0.1123 Baa -0.0087 -1.162 -0.415 -0.388 0.2529 -0.6714 0.6966 15 C(13) Bbb -0.0020 -0.272 -0.097 -0.091 -0.1305 0.6897 0.7122 Bcc 0.0107 1.434 0.512 0.478 0.9587 0.2710 -0.0868 Baa -0.0083 -4.403 -1.571 -1.469 0.2767 -0.5967 0.7533 16 H(1) Bbb -0.0053 -2.803 -1.000 -0.935 0.5636 0.7357 0.3757 Bcc 0.0135 7.206 2.571 2.404 0.7783 -0.3206 -0.5399 Baa -0.0039 -2.106 -0.751 -0.702 0.5687 0.1579 0.8072 17 H(1) Bbb -0.0036 -1.909 -0.681 -0.637 -0.2858 0.9582 0.0139 Bcc 0.0075 4.014 1.432 1.339 0.7713 0.2386 -0.5901 Baa -0.0025 -1.357 -0.484 -0.453 0.1797 -0.6379 0.7488 18 H(1) Bbb -0.0020 -1.053 -0.376 -0.351 0.3976 0.7434 0.5379 Bcc 0.0045 2.410 0.860 0.804 0.8998 -0.2010 -0.3873 Baa -0.0082 0.596 0.213 0.199 -0.0649 0.9974 0.0297 19 O(17) Bbb 0.0019 -0.140 -0.050 -0.047 0.9925 0.0615 0.1054 Bcc 0.0063 -0.456 -0.163 -0.152 -0.1033 -0.0363 0.9940 Baa -0.0027 0.193 0.069 0.064 0.7387 -0.0958 -0.6672 20 O(17) Bbb 0.0003 -0.022 -0.008 -0.007 -0.0758 0.9717 -0.2235 Bcc 0.0024 -0.171 -0.061 -0.057 0.6698 0.2157 0.7105 Baa -0.0010 -0.552 -0.197 -0.184 -0.0874 -0.3738 0.9234 21 H(1) Bbb -0.0009 -0.493 -0.176 -0.164 -0.1407 0.9223 0.3600 Bcc 0.0020 1.045 0.373 0.348 0.9862 0.0985 0.1332 --------------------------------------------------------------------------------- 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 --- -9.4365 0.0004 0.0006 0.0009 6.2115 6.7918 Low frequencies --- 35.0487 84.1118 115.7987 Diagonal vibrational polarizability: 15.1223233 39.5023999 11.5358866 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 -- 34.3291 84.1086 115.7812 Red. masses -- 2.2063 1.2885 1.4204 Frc consts -- 0.0015 0.0054 0.0112 IR Inten -- 0.0740 0.3915 0.0992 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.08 -0.01 -0.16 -0.04 -0.03 -0.29 -0.05 -0.01 2 6 0.05 -0.03 -0.02 -0.05 0.00 -0.04 -0.07 0.01 -0.01 3 1 0.07 -0.05 -0.03 0.01 -0.03 -0.13 0.04 -0.05 -0.18 4 1 0.05 0.00 -0.07 -0.01 0.04 0.05 0.00 0.11 0.15 5 6 0.00 0.00 0.04 0.00 0.01 -0.03 0.00 0.02 -0.01 6 6 0.01 -0.02 0.12 0.00 0.03 -0.07 0.00 0.07 -0.06 7 1 0.06 -0.07 0.13 0.02 0.14 -0.11 0.05 0.22 -0.10 8 1 -0.03 -0.01 0.16 -0.03 -0.03 -0.17 -0.03 -0.02 -0.20 9 6 0.00 -0.03 0.15 0.00 -0.02 0.06 0.01 -0.01 0.10 10 1 -0.05 -0.03 0.46 0.02 -0.02 0.10 0.02 0.00 0.43 11 6 0.03 0.03 -0.21 0.00 -0.02 0.05 -0.02 -0.06 -0.01 12 1 -0.09 0.33 -0.35 0.22 0.45 -0.04 -0.25 -0.36 0.02 13 1 0.15 -0.15 -0.47 -0.13 -0.31 -0.36 0.07 0.09 0.22 14 1 0.05 -0.04 -0.11 -0.08 -0.18 0.52 0.09 -0.02 -0.34 15 6 -0.08 0.05 0.02 0.05 0.03 -0.03 0.04 0.03 -0.01 16 1 -0.11 0.06 0.04 0.00 0.09 -0.08 -0.10 0.18 -0.06 17 1 -0.11 0.07 0.06 0.15 0.05 -0.03 0.24 0.08 0.00 18 1 -0.10 0.05 -0.05 0.03 -0.05 0.01 -0.03 -0.16 0.04 19 8 0.00 -0.01 0.03 0.00 -0.01 0.02 0.03 -0.02 0.04 20 8 -0.01 0.02 -0.07 0.00 -0.01 0.04 0.01 -0.03 -0.03 21 1 0.05 -0.01 -0.10 -0.02 -0.02 0.05 0.05 -0.04 -0.05 4 5 6 A A A Frequencies -- 135.0315 158.5620 228.0309 Red. masses -- 3.5434 2.7736 1.2452 Frc consts -- 0.0381 0.0411 0.0381 IR Inten -- 4.4001 0.4886 18.2135 Atom AN X Y Z X Y Z X Y Z 1 1 -0.28 -0.14 0.08 -0.05 -0.13 -0.06 0.28 0.08 -0.01 2 6 -0.06 -0.07 0.07 0.07 -0.08 -0.06 -0.05 -0.01 0.00 3 1 0.06 -0.14 -0.12 0.17 -0.15 -0.17 -0.27 0.14 0.25 4 1 0.03 0.03 0.24 0.13 0.04 0.00 -0.19 -0.26 -0.22 5 6 0.01 -0.05 0.08 0.01 -0.09 -0.05 0.00 0.00 -0.01 6 6 -0.01 -0.04 -0.01 0.00 -0.10 -0.06 0.00 0.02 -0.05 7 1 -0.09 -0.06 0.00 0.07 -0.03 -0.08 0.02 0.11 -0.08 8 1 0.06 -0.02 0.01 0.00 -0.13 -0.11 -0.01 -0.03 -0.13 9 6 -0.01 0.01 -0.11 -0.07 -0.03 0.08 -0.01 0.00 0.05 10 1 -0.03 0.01 -0.34 -0.22 -0.04 0.44 -0.02 0.00 0.15 11 6 0.01 0.06 0.01 0.03 0.18 0.04 -0.01 -0.01 0.00 12 1 0.16 0.15 0.02 -0.01 0.09 0.06 -0.06 -0.02 -0.01 13 1 -0.03 0.02 -0.05 0.24 0.26 0.16 0.01 0.00 0.01 14 1 -0.07 0.08 0.15 -0.06 0.36 -0.11 0.01 -0.01 -0.03 15 6 0.10 -0.02 0.08 0.07 -0.10 -0.04 0.06 0.01 0.00 16 1 -0.03 0.14 -0.01 0.10 -0.13 -0.05 0.30 -0.24 0.03 17 1 0.34 0.04 0.09 0.07 -0.12 -0.07 -0.23 -0.07 -0.03 18 1 0.04 -0.21 0.16 0.09 -0.08 0.00 0.18 0.31 -0.01 19 8 -0.01 -0.06 0.18 -0.09 0.00 -0.03 0.01 -0.02 0.06 20 8 -0.04 0.15 -0.26 -0.03 0.15 0.09 0.00 0.05 -0.04 21 1 0.21 0.00 -0.38 -0.08 0.21 0.12 -0.06 -0.42 -0.08 7 8 9 A A A Frequencies -- 244.7624 280.1952 300.2128 Red. masses -- 1.0471 1.4006 1.9492 Frc consts -- 0.0370 0.0648 0.1035 IR Inten -- 8.7299 78.6781 13.5912 Atom AN X Y Z X Y Z X Y Z 1 1 0.35 0.10 -0.01 -0.25 -0.09 0.00 -0.08 0.15 0.05 2 6 0.03 0.01 0.00 -0.02 -0.01 -0.01 0.10 0.10 0.07 3 1 -0.16 0.12 0.26 0.12 -0.09 -0.20 0.26 -0.04 0.02 4 1 -0.10 -0.19 -0.22 0.06 0.10 0.14 0.19 0.26 0.21 5 6 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.03 0.00 6 6 0.00 -0.02 -0.01 0.03 0.03 0.02 -0.06 -0.09 -0.02 7 1 0.00 -0.02 -0.01 0.03 0.00 0.03 -0.10 -0.12 0.00 8 1 -0.01 -0.02 0.00 0.04 0.04 0.04 -0.11 -0.07 0.02 9 6 -0.01 -0.01 0.00 0.04 0.03 -0.01 -0.06 -0.09 -0.04 10 1 -0.02 -0.01 0.00 0.07 0.03 -0.10 -0.14 -0.10 0.18 11 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.05 0.01 12 1 0.00 0.00 0.00 0.02 -0.02 0.00 0.08 0.06 0.04 13 1 0.01 0.01 0.00 -0.02 -0.02 -0.01 0.10 0.07 0.04 14 1 -0.01 0.01 -0.01 0.05 -0.05 0.01 -0.11 0.16 0.02 15 6 0.00 0.00 -0.01 -0.09 -0.06 0.00 0.07 0.09 -0.01 16 1 -0.30 0.33 -0.09 -0.13 -0.06 0.09 0.11 0.08 -0.09 17 1 0.44 0.10 0.01 -0.11 -0.09 -0.04 0.05 0.13 0.05 18 1 -0.14 -0.42 0.06 -0.11 -0.10 -0.04 0.09 0.16 0.00 19 8 -0.01 0.01 0.00 0.01 0.00 -0.02 0.01 0.03 -0.01 20 8 0.00 0.03 0.02 0.03 0.10 0.04 -0.04 -0.11 -0.03 21 1 -0.08 -0.23 0.01 -0.23 -0.80 0.02 -0.16 -0.62 -0.06 10 11 12 A A A Frequencies -- 325.8507 338.8863 371.0073 Red. masses -- 2.8027 2.3107 1.4614 Frc consts -- 0.1753 0.1564 0.1185 IR Inten -- 1.1215 1.3847 20.3333 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.15 0.04 0.27 -0.02 0.00 -0.06 -0.01 0.00 2 6 -0.16 0.03 0.07 0.15 -0.01 0.00 -0.06 0.00 -0.01 3 1 -0.27 0.12 0.14 0.22 -0.09 0.08 -0.11 0.05 -0.03 4 1 -0.22 -0.15 0.15 0.17 0.11 -0.14 -0.09 -0.08 0.01 5 6 -0.01 0.00 -0.01 0.01 -0.01 0.04 0.01 0.02 0.00 6 6 0.03 -0.05 -0.04 -0.01 0.05 -0.15 -0.01 -0.02 0.04 7 1 -0.03 -0.03 -0.04 -0.14 0.27 -0.21 -0.07 -0.29 0.12 8 1 -0.06 -0.08 -0.07 0.07 -0.07 -0.35 0.01 0.10 0.26 9 6 0.13 -0.15 -0.05 0.00 0.01 -0.12 -0.02 0.02 -0.14 10 1 0.08 -0.15 0.17 -0.03 0.01 0.37 -0.13 0.00 0.79 11 6 0.25 0.02 0.02 -0.01 0.00 0.01 -0.05 -0.02 0.01 12 1 0.37 0.02 0.06 0.10 -0.03 0.05 0.10 -0.05 0.07 13 1 0.41 0.07 0.09 -0.08 0.01 0.03 -0.19 -0.02 0.02 14 1 0.09 0.20 0.01 -0.04 0.00 0.08 -0.07 -0.06 0.15 15 6 -0.11 0.07 -0.03 -0.16 0.00 0.03 0.02 -0.02 0.01 16 1 -0.15 0.10 -0.02 -0.22 0.01 0.18 0.01 -0.01 0.03 17 1 -0.17 0.12 0.05 -0.28 -0.01 0.05 0.03 -0.03 -0.02 18 1 -0.14 0.09 -0.16 -0.21 -0.01 -0.16 0.02 -0.03 0.03 19 8 -0.04 0.00 -0.01 0.01 -0.05 0.13 0.05 0.01 -0.02 20 8 -0.04 0.02 0.01 0.00 -0.01 0.01 0.07 0.03 0.00 21 1 -0.01 0.15 0.02 0.11 0.08 -0.02 0.05 0.03 0.01 13 14 15 A A A Frequencies -- 386.0016 428.7918 470.8193 Red. masses -- 3.4050 2.7135 2.8498 Frc consts -- 0.2989 0.2939 0.3722 IR Inten -- 2.6907 1.8271 8.9460 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.22 -0.08 0.01 0.23 0.06 -0.03 0.43 -0.11 2 6 0.04 -0.01 -0.14 0.05 -0.02 0.13 -0.01 0.19 -0.05 3 1 0.05 0.00 -0.22 0.12 -0.13 0.30 0.04 0.10 0.12 4 1 0.02 0.06 -0.33 0.09 0.04 0.24 0.03 0.23 0.06 5 6 -0.05 0.09 0.03 -0.01 -0.13 -0.05 -0.01 0.06 -0.15 6 6 0.02 0.10 0.04 0.10 0.04 0.02 0.00 -0.02 0.04 7 1 -0.01 0.00 0.07 0.20 -0.08 0.05 0.13 -0.29 0.11 8 1 0.02 0.14 0.11 0.26 0.11 0.12 -0.11 0.12 0.29 9 6 0.13 0.04 -0.06 0.08 0.16 -0.02 0.00 -0.01 0.04 10 1 0.17 0.05 0.31 0.11 0.16 0.27 0.01 -0.01 -0.09 11 6 0.13 -0.02 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 12 1 0.20 -0.05 0.04 -0.04 -0.08 0.00 -0.03 0.02 -0.01 13 1 0.07 -0.01 0.03 -0.22 -0.06 -0.03 0.04 0.00 -0.01 14 1 0.13 -0.04 0.06 0.13 -0.21 0.05 0.00 0.01 -0.02 15 6 0.09 -0.10 0.08 0.03 0.06 -0.12 -0.01 -0.11 -0.16 16 1 0.13 -0.16 0.15 0.06 0.10 -0.32 -0.04 -0.16 0.06 17 1 0.17 -0.23 -0.13 0.03 0.20 0.09 -0.03 -0.26 -0.37 18 1 0.11 -0.16 0.30 0.06 0.16 -0.16 -0.04 -0.21 -0.11 19 8 -0.12 0.08 0.03 -0.12 -0.11 -0.03 0.01 -0.07 0.20 20 8 -0.22 -0.11 -0.02 -0.10 0.02 0.01 0.00 -0.01 0.01 21 1 -0.16 -0.13 -0.05 -0.12 -0.01 0.01 0.16 0.11 -0.04 16 17 18 A A A Frequencies -- 599.2300 772.4672 873.3978 Red. masses -- 2.7653 3.5864 2.1151 Frc consts -- 0.5850 1.2609 0.9506 IR Inten -- 2.2544 0.5803 6.5749 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 -0.07 0.03 -0.06 0.29 -0.19 -0.14 0.03 -0.03 2 6 0.00 -0.03 0.02 -0.05 0.21 -0.16 0.05 0.07 -0.03 3 1 -0.21 0.20 -0.17 -0.04 0.21 -0.14 -0.15 0.30 -0.21 4 1 -0.08 -0.34 0.24 -0.04 0.24 -0.16 -0.04 -0.21 0.13 5 6 0.21 0.03 0.00 0.01 -0.04 -0.01 0.12 0.03 0.04 6 6 0.14 -0.13 -0.06 0.14 -0.15 -0.07 0.00 0.05 0.19 7 1 0.18 -0.14 -0.06 0.21 -0.16 -0.07 -0.07 0.59 0.03 8 1 0.19 -0.10 -0.02 0.23 -0.13 -0.04 -0.02 -0.24 -0.31 9 6 -0.02 0.04 0.02 0.01 0.03 0.01 -0.01 -0.05 -0.05 10 1 -0.13 0.03 -0.02 -0.12 0.02 -0.01 -0.04 -0.06 0.04 11 6 -0.08 0.01 0.00 -0.01 0.02 0.01 -0.05 0.00 -0.04 12 1 -0.16 -0.01 -0.02 -0.12 -0.03 -0.01 0.20 -0.04 0.05 13 1 -0.18 -0.02 -0.04 -0.14 -0.02 -0.03 -0.06 0.07 0.07 14 1 0.02 -0.10 -0.01 0.11 -0.12 0.00 -0.22 0.13 0.07 15 6 -0.01 0.00 -0.03 -0.02 0.05 0.27 0.02 -0.01 -0.05 16 1 -0.17 0.04 0.29 -0.02 0.07 0.25 0.01 -0.01 0.01 17 1 -0.21 -0.04 -0.02 -0.02 0.10 0.35 0.01 -0.03 -0.07 18 1 -0.13 -0.10 -0.37 -0.01 0.08 0.27 0.01 -0.03 -0.10 19 8 0.00 0.16 0.05 -0.04 -0.15 -0.05 -0.02 -0.12 -0.03 20 8 -0.12 -0.06 -0.01 -0.01 0.02 0.01 -0.04 0.02 0.01 21 1 -0.03 -0.03 -0.04 -0.05 0.02 0.02 -0.05 0.02 0.01 19 20 21 A A A Frequencies -- 879.1746 943.0487 950.6298 Red. masses -- 2.0545 1.4410 1.8304 Frc consts -- 0.9356 0.7550 0.9746 IR Inten -- 8.5935 0.4062 0.4898 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.06 0.03 -0.07 0.38 -0.16 0.07 0.01 0.00 2 6 0.03 -0.04 0.03 0.00 -0.11 -0.03 -0.05 0.01 -0.01 3 1 -0.01 0.01 -0.01 0.05 -0.25 0.36 0.07 -0.11 0.06 4 1 0.01 -0.12 0.08 0.09 -0.08 0.29 -0.01 0.18 -0.14 5 6 0.12 0.06 -0.03 -0.02 0.02 -0.09 -0.04 -0.04 0.00 6 6 -0.05 0.14 -0.10 0.03 -0.01 0.04 0.15 0.06 0.01 7 1 -0.03 -0.37 0.05 0.12 0.13 -0.01 0.30 0.00 0.02 8 1 -0.14 0.38 0.34 -0.02 -0.08 -0.09 0.29 0.08 0.03 9 6 -0.02 -0.05 0.02 0.00 -0.01 -0.01 0.02 -0.09 -0.02 10 1 0.18 -0.04 -0.03 -0.01 -0.02 0.00 0.23 -0.08 0.03 11 6 -0.03 -0.03 0.02 -0.02 0.00 -0.02 -0.14 -0.04 -0.02 12 1 -0.04 0.14 -0.03 0.11 -0.05 0.03 0.13 0.15 0.00 13 1 0.28 -0.03 -0.01 -0.07 0.05 0.04 0.26 0.03 0.07 14 1 -0.19 0.19 -0.06 -0.08 0.03 0.05 -0.52 0.38 -0.01 15 6 0.06 0.04 0.06 -0.01 0.10 0.05 -0.03 -0.03 0.01 16 1 -0.10 0.08 0.39 0.03 -0.05 0.37 0.03 -0.01 -0.21 17 1 -0.13 -0.02 0.03 0.04 -0.17 -0.34 0.03 0.07 0.14 18 1 -0.06 -0.08 -0.21 -0.03 -0.11 0.33 0.03 0.08 0.05 19 8 -0.03 -0.12 -0.05 0.00 0.02 -0.01 0.05 0.05 0.01 20 8 -0.04 0.02 0.01 0.00 0.00 0.00 -0.04 0.00 0.01 21 1 -0.07 0.02 0.02 -0.02 0.00 0.01 0.04 0.00 -0.02 22 23 24 A A A Frequencies -- 991.3529 1005.1682 1022.0958 Red. masses -- 1.3004 2.5354 2.9979 Frc consts -- 0.7530 1.5093 1.8452 IR Inten -- 1.0156 10.7282 2.3356 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.07 -0.04 0.24 -0.37 0.21 -0.21 0.30 -0.17 2 6 0.04 0.00 -0.01 -0.07 -0.01 0.10 0.07 -0.01 -0.07 3 1 -0.07 0.10 -0.02 0.15 -0.18 -0.01 -0.13 0.14 0.03 4 1 0.00 -0.15 0.14 -0.02 0.30 -0.33 0.03 -0.32 0.33 5 6 0.00 0.01 0.01 -0.01 0.12 0.04 -0.01 -0.07 -0.03 6 6 0.01 -0.01 0.01 0.08 -0.05 -0.01 -0.09 0.04 -0.04 7 1 -0.19 0.04 0.00 0.02 -0.02 -0.02 -0.16 -0.11 0.01 8 1 0.13 -0.03 -0.05 -0.09 -0.07 -0.03 -0.04 0.12 0.10 9 6 0.02 0.00 -0.08 0.02 -0.04 -0.01 -0.05 0.04 0.05 10 1 0.07 0.00 0.06 -0.18 -0.06 -0.03 -0.03 0.04 -0.02 11 6 -0.02 -0.01 0.12 -0.01 0.05 0.01 0.06 -0.02 -0.03 12 1 -0.52 0.32 -0.15 -0.15 -0.05 0.00 0.20 -0.11 0.04 13 1 0.38 -0.22 -0.20 -0.22 0.01 -0.05 -0.03 0.04 0.06 14 1 0.12 0.02 -0.26 0.14 -0.13 0.00 0.04 -0.04 0.08 15 6 -0.05 0.02 -0.01 -0.02 0.06 -0.07 -0.06 -0.06 0.05 16 1 0.08 -0.07 -0.11 0.05 -0.07 0.10 0.06 -0.03 -0.35 17 1 0.11 -0.04 -0.14 0.07 -0.14 -0.39 0.09 0.13 0.27 18 1 0.02 0.03 0.25 -0.01 -0.07 0.16 0.05 0.15 0.17 19 8 0.01 -0.01 0.00 0.15 -0.10 -0.06 0.24 0.00 -0.01 20 8 -0.01 0.00 0.00 -0.14 0.06 0.04 -0.19 0.05 0.05 21 1 0.00 0.01 0.00 0.00 0.05 -0.02 0.11 0.04 -0.08 25 26 27 A A A Frequencies -- 1026.7155 1106.0189 1139.5886 Red. masses -- 1.5407 1.9125 1.4849 Frc consts -- 0.9569 1.3784 1.1362 IR Inten -- 0.7790 0.6831 4.1120 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.23 -0.11 0.01 -0.09 0.05 0.01 -0.24 0.12 2 6 -0.08 -0.02 -0.05 -0.01 0.04 0.02 0.03 0.00 0.06 3 1 0.12 -0.26 0.22 -0.02 0.07 -0.10 -0.01 0.07 -0.12 4 1 0.04 0.29 -0.10 -0.03 0.05 -0.10 -0.03 -0.11 -0.03 5 6 0.01 -0.06 0.00 -0.04 -0.05 0.05 -0.03 0.02 -0.12 6 6 -0.05 0.00 0.08 -0.03 -0.07 -0.01 0.00 0.01 0.03 7 1 -0.04 0.20 0.02 -0.11 -0.01 -0.02 0.72 0.15 -0.03 8 1 -0.10 -0.10 -0.10 0.48 -0.05 -0.04 -0.35 -0.05 -0.04 9 6 0.00 0.02 -0.05 -0.11 0.15 0.03 -0.08 0.04 -0.06 10 1 -0.01 0.02 0.03 0.02 0.16 0.02 -0.30 0.02 -0.01 11 6 0.01 0.00 0.05 0.06 -0.14 -0.02 0.05 -0.06 0.02 12 1 -0.20 0.11 -0.06 0.32 0.08 0.00 0.02 0.07 -0.03 13 1 0.13 -0.09 -0.09 0.45 -0.04 0.11 0.21 -0.08 -0.02 14 1 0.11 -0.03 -0.10 -0.19 0.15 -0.01 0.04 0.00 -0.07 15 6 0.11 -0.03 0.02 0.03 0.07 -0.04 -0.01 -0.01 0.05 16 1 -0.15 0.14 0.23 -0.01 -0.01 0.28 -0.02 0.03 0.01 17 1 -0.21 0.06 0.23 -0.04 -0.14 -0.32 -0.01 0.05 0.14 18 1 -0.05 -0.09 -0.51 -0.05 -0.15 -0.02 0.01 0.05 0.06 19 8 0.06 0.03 -0.02 0.03 -0.01 -0.02 0.01 0.00 0.02 20 8 -0.05 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 21 1 0.02 0.00 -0.02 0.01 0.00 0.00 0.03 0.01 -0.01 28 29 30 A A A Frequencies -- 1168.3421 1199.5740 1296.2150 Red. masses -- 1.9549 2.2785 2.6700 Frc consts -- 1.5722 1.9318 2.6431 IR Inten -- 0.6910 34.1442 19.0938 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.16 0.07 0.17 0.13 -0.05 -0.13 -0.02 -0.04 2 6 0.03 0.02 0.03 -0.08 -0.05 -0.02 0.06 -0.05 -0.04 3 1 -0.02 0.09 -0.11 0.13 -0.29 0.20 -0.06 -0.03 0.27 4 1 -0.05 -0.14 -0.02 0.05 0.24 -0.01 0.05 -0.23 0.32 5 6 -0.06 -0.02 -0.06 0.19 0.15 0.01 -0.19 0.28 0.06 6 6 -0.10 -0.13 -0.01 0.00 -0.09 -0.01 0.03 -0.08 -0.01 7 1 0.09 0.02 -0.04 -0.17 0.04 -0.03 0.18 0.00 -0.04 8 1 -0.38 -0.18 -0.07 -0.36 -0.11 -0.01 0.44 -0.06 -0.03 9 6 0.17 0.08 0.01 -0.01 0.13 0.02 -0.02 0.00 0.00 10 1 0.73 0.12 0.10 0.02 0.14 0.03 0.10 0.01 0.02 11 6 -0.09 0.03 -0.01 0.00 -0.08 -0.01 0.00 0.00 0.00 12 1 0.01 0.08 0.00 0.17 0.10 -0.01 0.03 -0.02 0.01 13 1 -0.03 0.06 0.03 0.23 0.00 0.08 0.03 0.00 0.00 14 1 -0.20 0.14 -0.01 -0.17 0.12 -0.02 0.02 -0.02 0.01 15 6 0.02 0.02 0.02 -0.08 -0.07 0.01 0.07 -0.09 0.00 16 1 -0.03 0.03 0.11 0.08 -0.07 -0.37 -0.17 0.20 -0.16 17 1 -0.06 -0.01 0.00 0.19 0.11 0.17 -0.14 0.02 0.18 18 1 -0.02 -0.04 -0.01 0.07 0.21 0.15 0.04 0.10 -0.36 19 8 0.04 -0.01 0.00 -0.04 -0.02 0.00 0.01 -0.06 -0.01 20 8 -0.01 0.01 0.01 0.00 0.00 -0.01 0.02 0.01 -0.01 21 1 0.03 0.01 -0.01 -0.07 0.00 0.02 -0.21 0.08 0.09 31 32 33 A A A Frequencies -- 1306.1255 1319.0688 1400.2146 Red. masses -- 1.8329 1.4821 1.1389 Frc consts -- 1.8423 1.5193 1.3156 IR Inten -- 7.1099 4.1294 45.2743 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.28 -0.14 0.09 -0.02 0.01 -0.01 -0.02 0.01 2 6 0.02 -0.02 -0.06 -0.04 0.01 -0.01 0.00 0.01 0.00 3 1 -0.15 0.12 0.05 0.09 -0.11 0.03 0.03 -0.02 0.00 4 1 0.08 0.11 0.07 -0.02 0.03 0.00 -0.02 -0.02 -0.04 5 6 -0.01 -0.04 0.25 0.10 0.00 0.01 0.01 -0.04 -0.01 6 6 -0.01 0.00 -0.06 -0.12 -0.01 0.01 -0.01 0.01 0.00 7 1 0.60 -0.07 -0.04 0.50 0.07 -0.02 0.00 0.00 0.01 8 1 -0.47 0.05 0.09 0.44 0.03 0.01 -0.03 0.01 0.00 9 6 0.03 0.02 -0.02 -0.09 -0.05 -0.02 0.00 0.00 0.00 10 1 -0.09 0.01 0.00 0.57 0.00 0.06 -0.01 0.00 0.00 11 6 -0.01 -0.01 0.01 0.02 0.06 0.01 0.01 0.00 0.00 12 1 0.01 0.04 -0.01 0.00 -0.15 0.06 -0.03 0.01 -0.01 13 1 0.01 -0.01 0.00 -0.02 -0.03 -0.11 -0.03 0.01 0.01 14 1 -0.03 0.03 -0.04 0.21 -0.15 0.02 -0.02 0.02 0.01 15 6 0.00 0.03 -0.04 -0.04 0.01 0.01 -0.01 0.01 0.00 16 1 0.10 -0.06 -0.12 0.08 -0.07 -0.09 0.05 -0.04 -0.01 17 1 0.02 -0.12 -0.26 0.10 -0.01 -0.06 0.01 0.00 -0.01 18 1 -0.07 -0.11 -0.13 -0.01 0.02 0.04 -0.02 -0.04 0.01 19 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.05 0.00 0.04 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.06 21 1 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.90 0.22 0.33 34 35 36 A A A Frequencies -- 1407.0514 1407.9872 1421.6810 Red. masses -- 1.3331 1.2683 1.2566 Frc consts -- 1.5550 1.4813 1.4964 IR Inten -- 21.9544 5.6514 23.3919 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.40 -0.07 -0.04 -0.04 0.00 0.06 -0.33 0.07 2 6 0.02 -0.09 0.08 0.01 0.01 -0.01 -0.01 0.08 -0.05 3 1 -0.21 0.23 -0.34 0.00 0.00 0.06 0.20 -0.20 0.22 4 1 0.08 0.27 -0.31 0.00 -0.03 0.02 -0.09 -0.26 0.20 5 6 -0.01 0.02 -0.05 -0.02 -0.01 0.03 0.00 -0.03 -0.01 6 6 0.02 -0.01 0.01 0.07 0.00 -0.01 0.03 0.02 0.01 7 1 -0.11 0.04 0.00 -0.11 0.03 -0.01 -0.12 -0.10 0.03 8 1 0.01 -0.01 0.01 -0.25 0.01 0.05 -0.13 -0.06 -0.09 9 6 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.01 0.01 0.00 10 1 0.09 0.00 0.01 0.17 0.01 0.01 -0.03 0.00 0.00 11 6 -0.03 0.02 0.00 -0.08 0.05 0.01 -0.03 0.01 0.00 12 1 0.15 -0.11 0.09 0.41 -0.24 0.22 0.15 -0.05 0.07 13 1 0.16 -0.05 -0.09 0.40 -0.12 -0.23 0.13 -0.03 -0.05 14 1 0.11 -0.12 -0.03 0.29 -0.29 -0.12 0.09 -0.09 -0.05 15 6 0.00 0.01 0.09 0.01 -0.01 -0.07 0.00 0.03 0.10 16 1 0.08 0.06 -0.31 -0.10 -0.01 0.24 0.19 0.00 -0.38 17 1 0.00 -0.18 -0.21 -0.05 0.13 0.17 0.02 -0.23 -0.30 18 1 -0.09 -0.01 -0.28 0.08 0.01 0.22 -0.16 -0.11 -0.36 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.04 0.01 0.02 -0.06 0.01 0.02 0.05 -0.01 -0.02 37 38 39 A A A Frequencies -- 1435.4524 1472.2937 1480.0002 Red. masses -- 1.7961 1.0735 1.0649 Frc consts -- 2.1805 1.3711 1.3743 IR Inten -- 11.2364 0.6353 8.1746 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.02 0.01 -0.10 -0.04 0.00 -0.06 -0.05 0.01 2 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 3 1 0.01 -0.02 -0.02 0.06 -0.06 0.08 -0.05 0.03 0.08 4 1 0.02 0.04 0.07 -0.04 -0.07 -0.07 0.03 0.06 -0.01 5 6 0.03 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.15 -0.01 -0.01 0.01 -0.07 -0.03 -0.01 0.00 0.00 7 1 0.19 0.01 -0.01 -0.06 0.61 -0.18 0.03 -0.04 0.01 8 1 0.43 0.06 0.02 0.01 0.32 0.58 0.02 -0.02 -0.04 9 6 0.18 0.00 0.02 0.01 0.00 0.00 0.03 0.00 -0.01 10 1 -0.64 -0.06 -0.07 -0.07 -0.01 0.00 -0.07 -0.01 -0.01 11 6 -0.11 0.01 0.02 0.01 0.01 0.00 -0.03 0.02 -0.05 12 1 0.34 0.03 0.12 -0.08 -0.14 0.02 -0.32 -0.10 -0.08 13 1 0.19 -0.06 -0.09 0.03 -0.06 -0.09 0.48 0.22 0.24 14 1 0.11 -0.09 -0.23 -0.09 0.06 0.09 -0.02 -0.33 0.61 15 6 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 16 1 0.00 -0.03 0.03 0.07 -0.03 -0.09 0.06 -0.08 0.05 17 1 0.08 0.03 0.02 -0.09 -0.01 0.01 0.09 0.04 0.03 18 1 0.01 0.05 0.00 -0.06 -0.13 0.00 -0.02 -0.01 -0.06 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 0.00 0.01 0.02 0.00 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1481.0610 1489.9417 1496.6634 Red. masses -- 1.0496 1.0451 1.0544 Frc consts -- 1.3565 1.3670 1.3915 IR Inten -- 0.5349 4.3690 1.1037 Atom AN X Y Z X Y Z X Y Z 1 1 0.39 0.20 -0.02 -0.09 0.01 -0.01 0.36 -0.01 0.01 2 6 -0.04 0.01 0.01 0.01 0.00 0.00 -0.02 -0.02 -0.01 3 1 0.19 -0.11 -0.37 0.03 -0.03 0.03 -0.12 0.12 -0.16 4 1 -0.06 -0.18 0.20 -0.03 -0.03 -0.09 0.12 0.13 0.32 5 6 0.00 -0.01 0.02 0.00 0.00 0.00 -0.02 0.03 -0.01 6 6 0.00 0.00 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 7 1 0.03 0.02 -0.01 -0.01 0.13 -0.04 -0.02 -0.02 0.01 8 1 -0.03 0.02 0.03 0.00 0.07 0.13 0.02 -0.02 -0.03 9 6 0.01 0.00 0.00 -0.02 -0.03 -0.01 -0.01 0.00 0.00 10 1 -0.02 0.00 -0.01 0.09 -0.02 0.02 0.03 0.00 0.01 11 6 -0.01 0.00 -0.01 -0.03 -0.03 -0.01 0.00 0.00 0.00 12 1 -0.06 -0.01 -0.02 0.19 0.58 -0.13 0.01 0.02 0.00 13 1 0.11 0.05 0.06 -0.07 0.32 0.46 -0.01 0.00 0.01 14 1 0.00 -0.08 0.13 0.31 -0.30 -0.18 0.01 0.00 -0.02 15 6 0.04 -0.01 0.00 0.00 0.00 0.00 0.01 0.04 -0.01 16 1 -0.26 0.34 -0.19 0.02 -0.01 -0.03 0.33 -0.27 -0.10 17 1 -0.38 -0.18 -0.13 -0.04 0.00 0.02 -0.22 0.17 0.28 18 1 0.11 0.06 0.26 -0.01 -0.05 0.02 -0.20 -0.54 0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 0.01 0.01 0.01 0.00 0.00 0.01 -0.01 0.00 43 44 45 A A A Frequencies -- 1503.4993 1521.3213 2963.4124 Red. masses -- 1.0647 1.0631 1.0692 Frc consts -- 1.4180 1.4496 5.5323 IR Inten -- 7.0563 8.5976 24.4865 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.33 0.06 0.41 -0.16 0.04 0.00 -0.01 -0.01 2 6 0.01 -0.01 -0.03 -0.02 -0.01 -0.03 0.00 0.00 0.00 3 1 -0.33 0.21 0.37 -0.21 0.19 -0.08 0.00 0.00 0.00 4 1 0.18 0.38 0.04 0.17 0.23 0.43 0.00 0.00 0.00 5 6 0.04 -0.02 -0.02 -0.03 -0.03 -0.01 0.00 0.00 0.00 6 6 -0.02 0.01 0.00 0.02 -0.01 -0.01 0.00 -0.03 -0.07 7 1 0.00 -0.02 0.01 -0.06 0.17 -0.05 0.02 0.24 0.94 8 1 0.03 -0.01 -0.03 -0.05 0.09 0.16 -0.01 0.15 -0.12 9 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.07 0.00 0.01 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 0.06 -0.02 0.02 -0.02 -0.08 13 1 -0.01 0.00 0.00 -0.03 0.03 0.04 0.00 -0.03 0.02 14 1 0.00 0.00 -0.01 0.03 -0.02 -0.02 0.01 0.02 0.01 15 6 0.03 0.00 0.01 -0.02 -0.02 0.02 0.00 0.00 0.00 16 1 -0.15 0.25 -0.23 -0.10 0.02 0.18 0.00 0.01 0.00 17 1 -0.38 -0.14 -0.08 0.35 -0.05 -0.15 0.00 0.00 0.00 18 1 0.06 -0.05 0.27 0.07 0.34 -0.21 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 -0.01 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2979.3459 3038.1387 3045.9029 Red. masses -- 1.0543 1.0871 1.0819 Frc consts -- 5.5137 5.9121 5.9141 IR Inten -- 41.0217 17.2650 22.6818 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 4 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 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 -0.01 0.01 -0.06 0.05 0.00 0.00 0.00 7 1 0.01 0.03 0.09 0.00 -0.06 -0.16 0.00 0.00 0.01 8 1 0.00 0.00 0.00 -0.06 0.84 -0.50 0.00 0.01 -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 0.00 0.00 -0.03 0.01 0.00 -0.01 0.01 11 6 0.03 -0.03 -0.05 0.00 0.00 0.00 0.01 -0.04 0.07 12 1 -0.24 0.27 0.86 0.00 0.01 0.02 0.08 -0.10 -0.27 13 1 0.00 0.21 -0.17 0.00 -0.01 0.00 -0.01 0.75 -0.52 14 1 -0.14 -0.14 -0.08 0.00 0.00 0.00 -0.19 -0.18 -0.07 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.01 -0.03 0.01 0.00 -0.01 0.01 18 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3054.5113 3060.6237 3122.3681 Red. masses -- 1.0363 1.0360 1.0962 Frc consts -- 5.6967 5.7180 6.2966 IR Inten -- 24.3064 7.3977 21.0922 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.17 0.63 0.01 -0.06 -0.23 0.00 0.00 0.01 2 6 -0.01 0.03 -0.04 0.00 -0.01 0.01 0.00 0.00 0.00 3 1 -0.32 -0.33 -0.09 0.11 0.11 0.03 0.01 0.02 0.00 4 1 0.45 -0.18 -0.10 -0.16 0.07 0.04 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 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.12 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.07 -0.02 12 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.04 0.01 0.10 13 1 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.24 -0.19 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.65 0.59 0.31 15 6 0.00 0.00 -0.02 0.00 -0.01 -0.05 0.00 0.00 0.00 16 1 0.14 0.14 0.05 0.39 0.39 0.13 0.00 0.00 0.00 17 1 0.04 -0.18 0.11 0.10 -0.49 0.32 0.00 0.00 0.00 18 1 -0.15 0.06 0.03 -0.43 0.17 0.09 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3132.2759 3135.2723 3140.0488 Red. masses -- 1.1017 1.1022 1.1012 Frc consts -- 6.3686 6.3835 6.3974 IR Inten -- 16.1869 15.3023 16.6257 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.17 0.65 0.00 0.05 0.20 -0.02 0.01 0.05 2 6 0.01 -0.06 -0.07 0.03 -0.01 -0.02 -0.08 -0.03 0.00 3 1 0.33 0.33 0.07 -0.05 -0.06 -0.02 0.48 0.52 0.13 4 1 -0.43 0.16 0.08 -0.33 0.13 0.07 0.53 -0.23 -0.12 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.01 15 6 0.01 0.03 -0.01 -0.03 -0.07 0.01 0.01 -0.03 0.01 16 1 -0.15 -0.15 -0.05 0.46 0.46 0.16 0.12 0.11 0.04 17 1 0.04 -0.18 0.12 -0.11 0.48 -0.33 -0.04 0.22 -0.15 18 1 0.01 0.00 0.00 0.06 -0.04 -0.01 -0.14 0.05 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3149.3225 3194.7653 3837.2512 Red. masses -- 1.1020 1.0880 1.0685 Frc consts -- 6.4396 6.5425 9.2695 IR Inten -- 20.6506 18.6332 35.3488 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 2 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.08 0.09 0.02 0.04 0.05 0.01 0.00 0.00 0.00 4 1 0.12 -0.05 -0.03 0.01 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 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 -0.08 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 -0.07 0.98 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.07 0.06 0.03 0.00 0.00 0.00 15 6 -0.09 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.21 0.23 0.07 0.01 0.01 0.01 0.00 0.00 0.00 17 1 0.05 -0.30 0.20 0.00 0.01 -0.01 0.00 0.00 0.00 18 1 0.77 -0.30 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.06 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.36 0.12 -0.92 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 117.09155 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 445.669591738.321371769.15894 X 0.99976 -0.02166 0.00317 Y 0.02184 0.99709 -0.07298 Z -0.00158 0.07303 0.99733 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19435 0.04983 0.04896 Rotational constants (GHZ): 4.04950 1.03821 1.02011 Zero-point vibrational energy 477734.6 (Joules/Mol) 114.18131 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 49.39 121.01 166.58 194.28 228.14 (Kelvin) 328.09 352.16 403.14 431.94 468.83 487.58 533.80 555.37 616.93 677.40 862.16 1111.41 1256.62 1264.93 1356.84 1367.74 1426.33 1446.21 1470.57 1477.21 1591.31 1639.61 1680.98 1725.92 1864.96 1879.22 1897.84 2014.59 2024.43 2025.78 2045.48 2065.29 2118.30 2129.39 2130.91 2143.69 2153.36 2163.20 2188.84 4263.68 4286.61 4371.20 4382.37 4394.75 4403.55 4492.39 4506.64 4510.95 4517.82 4531.17 4596.55 5520.94 Zero-point correction= 0.181960 (Hartree/Particle) Thermal correction to Energy= 0.193041 Thermal correction to Enthalpy= 0.193986 Thermal correction to Gibbs Free Energy= 0.145016 Sum of electronic and zero-point Energies= -386.612652 Sum of electronic and thermal Energies= -386.601570 Sum of electronic and thermal Enthalpies= -386.600626 Sum of electronic and thermal Free Energies= -386.649596 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.135 39.151 103.065 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.188 Rotational 0.889 2.981 28.707 Vibrational 119.358 33.190 32.792 Vibration 1 0.594 1.983 5.562 Vibration 2 0.601 1.960 3.793 Vibration 3 0.608 1.936 3.170 Vibration 4 0.613 1.918 2.873 Vibration 5 0.621 1.893 2.567 Vibration 6 0.651 1.798 1.894 Vibration 7 0.660 1.771 1.768 Vibration 8 0.680 1.710 1.532 Vibration 9 0.693 1.673 1.416 Vibration 10 0.710 1.624 1.281 Vibration 11 0.719 1.598 1.217 Vibration 12 0.743 1.532 1.076 Vibration 13 0.755 1.500 1.016 Vibration 14 0.790 1.408 0.863 Vibration 15 0.828 1.315 0.735 Vibration 16 0.957 1.033 0.451 Q Log10(Q) Ln(Q) Total Bot 0.198348D-66 -66.702572 -153.588348 Total V=0 0.983583D+17 16.992811 39.127393 Vib (Bot) 0.475174D-80 -80.323147 -184.950881 Vib (Bot) 1 0.602952D+01 0.780283 1.796667 Vib (Bot) 2 0.244695D+01 0.388625 0.894841 Vib (Bot) 3 0.176673D+01 0.247170 0.569129 Vib (Bot) 4 0.150782D+01 0.178350 0.410667 Vib (Bot) 5 0.127556D+01 0.105699 0.243382 Vib (Bot) 6 0.864477D+00 -0.063247 -0.145631 Vib (Bot) 7 0.799354D+00 -0.097261 -0.223951 Vib (Bot) 8 0.686100D+00 -0.163612 -0.376731 Vib (Bot) 9 0.633397D+00 -0.198324 -0.456657 Vib (Bot) 10 0.574867D+00 -0.240433 -0.553616 Vib (Bot) 11 0.548313D+00 -0.260972 -0.600910 Vib (Bot) 12 0.490378D+00 -0.309469 -0.712579 Vib (Bot) 13 0.466431D+00 -0.331212 -0.762645 Vib (Bot) 14 0.406731D+00 -0.390693 -0.899603 Vib (Bot) 15 0.358010D+00 -0.446105 -1.027196 Vib (Bot) 16 0.249383D+00 -0.603132 -1.388764 Vib (V=0) 0.235633D+04 3.372236 7.764860 Vib (V=0) 1 0.655021D+01 0.816255 1.879498 Vib (V=0) 2 0.299751D+01 0.476761 1.097782 Vib (V=0) 3 0.233612D+01 0.368495 0.848490 Vib (V=0) 4 0.208856D+01 0.319847 0.736476 Vib (V=0) 5 0.187005D+01 0.271854 0.625966 Vib (V=0) 6 0.149866D+01 0.175703 0.404571 Vib (V=0) 7 0.144285D+01 0.159221 0.366621 Vib (V=0) 8 0.134896D+01 0.129999 0.299334 Vib (V=0) 9 0.130696D+01 0.116264 0.267707 Vib (V=0) 10 0.126189D+01 0.101021 0.232608 Vib (V=0) 11 0.124206D+01 0.094141 0.216768 Vib (V=0) 12 0.120034D+01 0.079303 0.182602 Vib (V=0) 13 0.118378D+01 0.073272 0.168715 Vib (V=0) 14 0.114454D+01 0.058630 0.135002 Vib (V=0) 15 0.111496D+01 0.047258 0.108815 Vib (V=0) 16 0.105874D+01 0.024790 0.057081 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.498016D+08 7.697244 17.723558 Rotational 0.419084D+06 5.622301 12.945827 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000141 -0.000000965 0.000000089 2 6 0.000000743 0.000001780 0.000000791 3 1 0.000000359 -0.000000110 0.000000032 4 1 -0.000000614 0.000000201 -0.000000358 5 6 -0.000010062 -0.000007593 -0.000003354 6 6 0.000004275 -0.000001234 -0.000001553 7 1 -0.000000234 0.000000188 0.000001382 8 1 -0.000000387 -0.000000257 0.000000639 9 6 0.000000624 0.000001631 -0.000003909 10 1 -0.000000622 0.000000139 0.000001535 11 6 -0.000000520 0.000000873 0.000001140 12 1 0.000000722 0.000000614 0.000000296 13 1 0.000000327 0.000000211 0.000000371 14 1 0.000000699 0.000000886 0.000000250 15 6 0.000000254 0.000000585 0.000000213 16 1 -0.000000193 0.000000376 -0.000000109 17 1 -0.000000134 0.000000007 -0.000000237 18 1 -0.000000824 -0.000000048 0.000000221 19 8 0.000007266 0.000003101 0.000002187 20 8 -0.000000665 0.000000193 0.000000852 21 1 -0.000000874 -0.000000578 -0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010062 RMS 0.000002176 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007384 RMS 0.000001079 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 --- 0.00035 0.00053 0.00129 0.00277 0.00446 Eigenvalues --- 0.00566 0.00849 0.01401 0.03860 0.04031 Eigenvalues --- 0.04448 0.04451 0.04494 0.04596 0.04623 Eigenvalues --- 0.05568 0.05726 0.06601 0.07194 0.08063 Eigenvalues --- 0.10858 0.11678 0.11979 0.12113 0.12501 Eigenvalues --- 0.12985 0.13116 0.13596 0.13970 0.14495 Eigenvalues --- 0.14643 0.17206 0.18250 0.18453 0.18832 Eigenvalues --- 0.21895 0.25945 0.28112 0.28381 0.30545 Eigenvalues --- 0.31126 0.31305 0.32184 0.32642 0.33552 Eigenvalues --- 0.33937 0.34044 0.34210 0.34317 0.34507 Eigenvalues --- 0.34725 0.34857 0.35013 0.35305 0.36263 Eigenvalues --- 0.44537 0.52790 Angle between quadratic step and forces= 81.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015618 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06121 0.00000 0.00000 0.00000 0.00000 2.06121 R2 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R3 2.05805 0.00000 0.00000 0.00000 0.00000 2.05806 R4 2.87833 0.00000 0.00000 0.00001 0.00001 2.87834 R5 2.89666 0.00000 0.00000 0.00002 0.00002 2.89667 R6 2.87593 0.00000 0.00000 0.00001 0.00001 2.87594 R7 2.72384 -0.00001 0.00000 -0.00004 -0.00004 2.72380 R8 2.07989 0.00000 0.00000 -0.00001 -0.00001 2.07989 R9 2.06975 0.00000 0.00000 0.00001 0.00001 2.06975 R10 2.80730 0.00000 0.00000 0.00000 0.00000 2.80730 R11 2.04408 0.00000 0.00000 -0.00001 -0.00001 2.04407 R12 2.80389 0.00000 0.00000 0.00000 0.00000 2.80389 R13 2.07661 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R15 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R16 2.05923 0.00000 0.00000 0.00000 0.00000 2.05923 R17 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R18 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 R19 2.69050 0.00000 0.00000 0.00001 0.00001 2.69051 R20 1.81744 0.00000 0.00000 0.00000 0.00000 1.81744 A1 1.89086 0.00000 0.00000 0.00000 0.00000 1.89086 A2 1.90445 0.00000 0.00000 0.00000 0.00000 1.90445 A3 1.92795 0.00000 0.00000 -0.00001 -0.00001 1.92794 A4 1.87736 0.00000 0.00000 0.00001 0.00001 1.87736 A5 1.93365 0.00000 0.00000 0.00000 0.00000 1.93365 A6 1.92834 0.00000 0.00000 0.00001 0.00001 1.92835 A7 1.95328 0.00000 0.00000 -0.00002 -0.00002 1.95326 A8 1.95169 0.00000 0.00000 -0.00001 -0.00001 1.95168 A9 1.92062 0.00000 0.00000 0.00002 0.00002 1.92064 A10 1.94685 0.00000 0.00000 0.00000 0.00000 1.94685 A11 1.76199 0.00000 0.00000 0.00001 0.00001 1.76200 A12 1.92063 0.00000 0.00000 0.00001 0.00001 1.92063 A13 1.88127 0.00000 0.00000 0.00000 0.00000 1.88127 A14 1.88462 0.00000 0.00000 -0.00001 -0.00001 1.88461 A15 2.01475 0.00000 0.00000 0.00000 0.00000 2.01476 A16 1.83786 0.00000 0.00000 -0.00001 -0.00001 1.83785 A17 1.92408 0.00000 0.00000 0.00000 0.00000 1.92409 A18 1.91256 0.00000 0.00000 0.00001 0.00001 1.91257 A19 2.09021 0.00000 0.00000 0.00003 0.00003 2.09024 A20 2.09527 0.00000 0.00000 0.00001 0.00001 2.09528 A21 2.07625 0.00000 0.00000 0.00002 0.00002 2.07627 A22 1.94952 0.00000 0.00000 0.00001 0.00001 1.94952 A23 1.94265 0.00000 0.00000 0.00000 0.00000 1.94265 A24 1.95373 0.00000 0.00000 0.00000 0.00000 1.95374 A25 1.85164 0.00000 0.00000 -0.00001 -0.00001 1.85163 A26 1.87238 0.00000 0.00000 0.00000 0.00000 1.87237 A27 1.88920 0.00000 0.00000 0.00000 0.00000 1.88919 A28 1.92333 0.00000 0.00000 0.00001 0.00001 1.92333 A29 1.92302 0.00000 0.00000 0.00000 0.00000 1.92302 A30 1.92959 0.00000 0.00000 0.00000 0.00000 1.92959 A31 1.89350 0.00000 0.00000 0.00000 0.00000 1.89350 A32 1.89629 0.00000 0.00000 0.00000 0.00000 1.89629 A33 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A34 1.92024 0.00000 0.00000 -0.00001 -0.00001 1.92023 A35 1.76945 0.00000 0.00000 0.00000 0.00000 1.76945 D1 0.96404 0.00000 0.00000 0.00005 0.00005 0.96409 D2 -3.12036 0.00000 0.00000 0.00003 0.00003 -3.12033 D3 -0.98019 0.00000 0.00000 0.00004 0.00004 -0.98014 D4 -1.13138 0.00000 0.00000 0.00007 0.00007 -1.13131 D5 1.06741 0.00000 0.00000 0.00004 0.00004 1.06746 D6 -3.07560 0.00000 0.00000 0.00006 0.00006 -3.07555 D7 3.07301 0.00000 0.00000 0.00005 0.00005 3.07306 D8 -1.01139 0.00000 0.00000 0.00003 0.00003 -1.01136 D9 1.12878 0.00000 0.00000 0.00004 0.00004 1.12882 D10 -1.01399 0.00000 0.00000 -0.00008 -0.00008 -1.01406 D11 -2.99141 0.00000 0.00000 -0.00006 -0.00006 -2.99147 D12 1.14513 0.00000 0.00000 -0.00007 -0.00007 1.14506 D13 3.06777 0.00000 0.00000 -0.00005 -0.00005 3.06772 D14 1.09034 0.00000 0.00000 -0.00004 -0.00004 1.09031 D15 -1.05630 0.00000 0.00000 -0.00004 -0.00004 -1.05635 D16 1.02824 0.00000 0.00000 -0.00006 -0.00006 1.02818 D17 -0.94919 0.00000 0.00000 -0.00005 -0.00005 -0.94923 D18 -3.09583 0.00000 0.00000 -0.00006 -0.00006 -3.09589 D19 -1.07417 0.00000 0.00000 0.00002 0.00002 -1.07415 D20 3.12011 0.00000 0.00000 0.00001 0.00001 3.12012 D21 1.02239 0.00000 0.00000 0.00001 0.00001 1.02241 D22 1.12813 0.00000 0.00000 -0.00002 -0.00002 1.12812 D23 -0.96077 0.00000 0.00000 -0.00002 -0.00002 -0.96079 D24 -3.05849 0.00000 0.00000 -0.00002 -0.00002 -3.05851 D25 3.06885 0.00000 0.00000 0.00000 0.00000 3.06885 D26 0.97995 0.00000 0.00000 -0.00001 -0.00001 0.97994 D27 -1.11777 0.00000 0.00000 -0.00001 -0.00001 -1.11778 D28 -1.10544 0.00000 0.00000 -0.00002 -0.00002 -1.10546 D29 3.11167 0.00000 0.00000 -0.00001 -0.00001 3.11166 D30 1.05293 0.00000 0.00000 -0.00002 -0.00002 1.05291 D31 -0.46262 0.00000 0.00000 0.00055 0.00055 -0.46208 D32 2.90230 0.00000 0.00000 0.00024 0.00024 2.90254 D33 1.67383 0.00000 0.00000 0.00055 0.00055 1.67437 D34 -1.24444 0.00000 0.00000 0.00024 0.00024 -1.24420 D35 -2.59439 0.00000 0.00000 0.00055 0.00055 -2.59384 D36 0.77053 0.00000 0.00000 0.00024 0.00024 0.77077 D37 1.18638 0.00000 0.00000 0.00002 0.00002 1.18640 D38 -0.87981 0.00000 0.00000 0.00002 0.00002 -0.87979 D39 -2.99670 0.00000 0.00000 0.00002 0.00002 -2.99668 D40 -1.73366 0.00000 0.00000 -0.00029 -0.00029 -1.73395 D41 2.48333 0.00000 0.00000 -0.00028 -0.00028 2.48305 D42 0.36644 0.00000 0.00000 -0.00028 -0.00028 0.36616 D43 1.87823 0.00000 0.00000 0.00004 0.00004 1.87827 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000892 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-9.168012D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0907 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5231 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5328 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5219 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4414 -DE/DX = 0.0 ! ! R8 R(6,7) 1.1006 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0953 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4856 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0817 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4838 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0989 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0941 -DE/DX = 0.0 ! ! R15 R(11,14) 1.089 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0897 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0897 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0882 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4238 -DE/DX = 0.0 ! ! R20 R(20,21) 0.9617 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3385 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.1172 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.4632 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.5646 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.79 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.4857 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.9146 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.8238 -DE/DX = 0.0 ! ! A9 A(2,5,19) 110.0437 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.5466 -DE/DX = 0.0 ! ! A11 A(6,5,19) 100.9548 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.0439 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.7891 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.9805 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.4367 -DE/DX = 0.0 ! ! A16 A(7,6,8) 105.3016 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.2418 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.5819 -DE/DX = 0.0 ! ! A19 A(6,9,10) 119.7602 -DE/DX = 0.0 ! ! A20 A(6,9,11) 120.0501 -DE/DX = 0.0 ! ! A21 A(10,9,11) 118.9603 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.699 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.3059 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.9406 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.091 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.2792 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.2431 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.1986 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.1808 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.5573 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.4894 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.6494 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.7119 -DE/DX = 0.0 ! ! A34 A(5,19,20) 110.0217 -DE/DX = 0.0 ! ! A35 A(19,20,21) 101.3822 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 55.2353 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -178.7832 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -56.1607 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -64.8232 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 61.1583 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -176.2192 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 176.0704 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -57.9482 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 64.6744 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -58.0971 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -171.3951 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 65.6112 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 175.77 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 62.472 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -60.5217 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 58.9136 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -54.3844 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -177.3781 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -61.5455 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 178.7693 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 58.5788 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 64.6373 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -55.0479 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -175.2385 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 175.8321 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 56.1469 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -64.0437 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -63.3368 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 178.2857 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 60.3286 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -26.5063 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 166.2894 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) 95.9032 -DE/DX = 0.0 ! ! D34 D(7,6,9,11) -71.3011 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) -148.6474 -DE/DX = 0.0 ! ! D36 D(8,6,9,11) 44.1484 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 67.9745 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -50.4094 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) -171.6983 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -99.3315 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 142.2846 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) 20.9957 -DE/DX = 0.0 ! ! D43 D(5,19,20,21) 107.6145 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE142\Freq\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\06-Jul-2018\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\M016\\0,2\H,-0.7357525851,1.4127115194,-1.645211957\C,-0.788687 1877,1.4685183867,-0.5571834097\H,-0.0623806131,2.2049309497,-0.216095 4155\H,-1.7767418157,1.8219880435,-0.2658200976\C,-0.5068384328,0.1049 744677,0.0602956265\C,0.8363729311,-0.4676391294,-0.4060869081\H,0.809 3675051,-0.5367219708,-1.5042161881\H,0.9037727014,-1.5022214483,-0.05 29609156\C,2.0384653948,0.2872970165,0.0320067948\H,1.9603074322,1.345 0360366,0.2443906908\C,3.3852022808,-0.3229361255,-0.0922702625\H,3.68 31638668,-0.4391371015,-1.1435933003\H,3.4084144201,-1.3268195591,0.34 2239409\H,4.1507970739,0.2778230814,0.3964000012\C,-0.6021040671,0.140 9320961,1.5787616579\H,0.1394011084,0.8277215688,1.9861107567\H,-0.417 5399348,-0.8509133719,1.9905994246\H,-1.590765,0.4705174679,1.89189500 7\O,-1.4211957937,-0.875550632,-0.4689820703\O,-2.7568279958,-0.543309 2576,-0.1046050594\H,-3.1145402888,-0.2451110382,-0.9460777844\\Versio n=EM64L-G09RevD.01\State=2-A\HF=-386.7946117\S2=0.754814\S2-1=0.\S2A=0 .750018\RMSD=2.669e-09\RMSF=2.176e-06\ZeroPoint=0.1819595\Thermal=0.19 30414\Dipole=0.3097329,0.5936234,-0.3195785\DipoleDeriv=0.0705274,0.00 86279,0.0158935,0.0059207,0.0426957,-0.02976,-0.0012469,0.0300923,-0.1 491516,-0.024166,0.04281,-0.0230896,-0.0081013,-0.1226875,0.0366704,-0 .0149795,0.0761758,0.021436,-0.0029477,-0.1157531,-0.0414145,-0.100725 6,-0.0043897,-0.0210496,-0.0508668,-0.0455421,0.0418917,-0.090733,0.10 28292,0.0263008,0.0553107,0.0496134,0.0021342,0.0473038,-0.0111548,0.0 465314,0.5166179,0.1248232,0.0868123,0.1876776,0.4955362,0.0108478,0.1 349487,0.0108383,0.4352399,-0.0825824,0.017248,0.0023414,-0.0410395,0. 0237121,-0.0346892,-0.0861247,-0.035327,0.1426844,-0.0023955,-0.003521 ,0.0025691,-0.0099625,0.0628017,-0.0030261,-0.0108743,-0.0423043,-0.16 21939,0.0261207,0.0274169,-0.009135,0.0272797,-0.1126238,0.0411155,0.0 023973,0.078014,0.0428905,0.1941401,-0.0304715,0.031833,0.0204825,0.08 60099,0.0673382,0.0913161,0.0726503,-0.2443017,-0.0202935,0.0326059,-0 .0069379,0.0241779,-0.1016297,-0.0454404,-0.0219032,-0.0347067,0.11848 9,-0.0079084,0.000482,-0.0255349,0.0047262,0.0687432,-0.0083886,0.0200 418,-0.0175635,0.1482457,-0.0156135,0.0198152,0.02242,0.0402133,0.0665 485,-0.0154411,0.1082819,-0.0387307,-0.1382577,0.026685,-0.0245939,0.0 160611,0.0487654,-0.1119711,0.0695306,-0.019241,0.0827371,0.0387056,-0 .0923675,-0.0442021,-0.0457648,-0.0834399,0.0059009,-0.0568506,-0.0864 947,-0.0500848,0.0359523,-0.0065129,0.0063669,0.04397,-0.0064194,0.027 1974,0.0086963,-0.0076314,-0.0315891,-0.1366725,-0.0072241,-0.0918536, -0.0710542,-0.099223,-0.0085268,-0.0423605,-0.0575406,-0.0180584,0.043 8691,0.0703971,0.0409081,-0.020086,0.035892,-0.0936954,0.094637,-0.008 2682,0.038057,0.0097923,-0.0699942,0.0644285,0.0899762,0.0595015,0.054 8905,-0.0129499,0.0373923,-0.0047724,0.0414432,-0.1633636,-0.0972748,- 0.0879397,-0.2020106,-0.4193371,-0.0352964,-0.0652726,-0.0466292,-0.39 13523,-0.589178,-0.1126846,-0.0407637,-0.0166056,-0.301815,-0.0755187, -0.0599412,-0.0720183,-0.0982692,0.2707922,0.0319929,0.0335428,0.05758 ,0.2930267,0.0498009,0.0487033,0.0599164,0.153028\Polar=102.6913483,-1 .843511,78.2141395,0.28945,0.4636367,77.8046472\PG=C01 [X(C6H13O2)]\NI mag=0\\0.04756434,-0.00268786,0.05124665,-0.01458597,0.01599742,0.3380 1484,-0.04922761,0.00120808,0.01349711,0.58032400,0.00189256,-0.048498 67,-0.01597879,0.01799599,0.49790498,0.01459194,-0.01844957,-0.3105538 7,-0.00905820,0.04346340,0.56956570,0.00154589,0.00292333,0.00116833,- 0.16694393,-0.12325590,-0.05819061,0.18216231,-0.00000489,-0.00100721, -0.00002366,-0.12121431,-0.16873613,-0.05544068,0.13294280,0.18251253, -0.02224933,-0.02156021,-0.00830650,-0.05852813,-0.05712533,-0.0742228 2,0.06468214,0.06142241,0.07643077,0.00084377,-0.00085059,-0.00055254, -0.26906395,0.07951315,0.06594994,-0.01860314,0.00728511,0.00611424,0. 29245094,0.00131764,-0.00166102,-0.00034252,0.07737974,-0.07228591,-0. 02268308,-0.02022282,0.00764475,0.00702549,-0.08617237,0.07898163,0.02 973604,-0.00965917,-0.00660818,0.06732793,-0.02340667,-0.06932985,-0.0 1019766,0.00427236,0.00231540,-0.07239192,0.02387408,0.07039880,-0.001 53499,-0.00121618,0.00024741,-0.08626705,0.02207925,-0.01018773,0.0036 5422,-0.02081979,0.01010241,-0.00580727,0.02957803,-0.01378289,0.47436 879,-0.00144212,0.00155170,-0.00272627,0.02944940,-0.15431498,0.045502 34,0.00423620,-0.01424679,0.00604795,0.00167083,-0.00943436,0.00306450 ,-0.04877011,0.49949850,-0.00663612,0.03156676,-0.01572908,-0.00913780 ,0.04128755,-0.10298045,0.00240864,-0.01226297,0.00321589,0.00199357,- 0.00911503,0.00293436,-0.02433704,-0.00216443,0.51552146,0.00032644,-0 .00073328,0.00067904,-0.00650146,0.00910091,0.00085131,-0.00002123,-0. 00045502,-0.00013584,0.00063308,-0.00079723,0.00001901,-0.13877565,0.0 3013189,0.02583252,0.48678631,-0.00023111,0.00136233,-0.00077715,0.030 77782,-0.01363507,-0.00733927,-0.00066985,0.00051945,-0.00073054,0.000 96393,-0.00552088,0.00212654,0.04090862,-0.09900192,-0.01429514,0.0053 2343,0.54307271,-0.00129234,0.00084711,0.00041927,-0.01139261,0.004151 04,0.00337810,0.00029014,-0.00035915,0.00025827,-0.00103585,0.00298731 ,-0.00089583,0.03258461,-0.01366032,-0.08730819,0.00990735,-0.02071914 ,0.50589946,-0.00009152,0.00037908,-0.00052779,0.00112662,-0.00106261, 0.00068152,-0.00005602,0.00009522,-0.00007135,0.00005988,-0.00021938,- 0.00013770,-0.00142012,0.00189340,0.02984421,-0.04352732,0.00217473,-0 .01157727,0.05265611,0.00047666,-0.00033764,0.00043627,-0.00056329,0.0 0034230,-0.00132307,-0.00001164,-0.00008547,-0.00004986,-0.00012570,0. 00015053,0.00027607,0.00101624,-0.00169650,-0.01437911,0.00288061,-0.0 4306272,-0.01288887,-0.00006742,0.04816836,0.00020571,-0.00060818,0.00 058657,-0.00087578,0.00065164,0.00065593,0.00004509,0.00009884,0.00006 286,0.00003982,0.00012417,0.00032531,0.00030445,0.00025936,-0.01408300 ,0.00295290,-0.00686772,-0.27992359,0.00591576,0.01437890,0.31194552,0 .00004662,-0.00023409,0.00006429,-0.00550706,0.00061325,0.00209678,0.0 0014778,-0.00007805,0.00011476,-0.00041322,0.00174552,-0.00055276,-0.0 0298537,0.02759910,-0.01042642,-0.04915736,0.01351328,-0.00122396,0.00 054973,0.00084945,0.00001408,0.05633372,-0.00008990,0.00017427,-0.0000 1855,0.00254830,0.00027646,-0.00166808,-0.00019508,0.00013341,-0.00002 063,0.00008357,-0.00082499,0.00033967,0.00149051,-0.01391943,0.0053287 1,0.01937217,-0.26714198,0.08091451,0.00022760,0.00061457,0.00027303,- 0.01612875,0.29622232,0.00019210,-0.00022882,0.00036177,0.00132230,-0. 00016544,-0.00039088,-0.00008038,0.00005769,-0.00008459,0.00014212,-0. 00034285,0.00062956,0.00053694,-0.01042855,0.00241758,-0.00321012,0.08 076837,-0.07251111,-0.00229671,0.03088945,-0.01269803,0.00599789,-0.08 565126,0.07934421,-0.00024066,-0.00005919,-0.00028147,0.00051100,0.000 84298,0.00008255,-0.00127233,-0.00027988,-0.00037154,0.00023181,-0.000 75342,0.00000325,-0.02642898,-0.01299136,-0.00908041,-0.17732127,-0.05 588472,-0.03589375,-0.00468631,-0.00483998,-0.00852727,0.00122226,-0.0 0272061,-0.00113143,0.51482561,-0.00015307,-0.00012624,-0.00015436,0.0 0066388,0.00000356,-0.00005522,0.00107489,-0.00073700,0.00017990,0.000 10783,-0.00030092,0.00012137,0.00511146,0.01162545,0.00883895,-0.05454 046,-0.12377386,-0.03461549,-0.00572289,-0.00381069,-0.00709038,-0.025 99033,-0.01895833,-0.01286725,-0.02420284,0.58402023,0.00018020,-0.000 10671,0.00011502,-0.00021992,0.00048989,0.00042828,-0.00003487,-0.0003 7170,-0.00020387,-0.00007266,-0.00027539,0.00006602,0.00334841,0.00810 407,0.00159542,-0.03658547,-0.03355693,-0.06318219,-0.02562797,-0.0184 0447,-0.00804078,0.00499502,0.00046844,0.00310631,0.03628704,0.1350745 9,0.13534813,0.00018098,0.00004264,0.00010006,-0.00114691,-0.00042679, -0.00033165,-0.00152706,0.00118262,-0.00044626,0.00022331,0.00020251,0 .00017991,0.00126359,-0.00117334,-0.00002092,0.00448339,-0.02169687,-0 .00303737,-0.00067566,-0.00070620,-0.00056314,-0.00324612,-0.00252202, -0.00155540,-0.05532402,0.01989423,-0.00083620,0.05943545,-0.00001727, -0.00002921,0.00010456,0.00051443,-0.00021878,-0.00004327,0.00108633,0 .00046649,0.00037839,0.00008660,0.00033382,-0.00001619,0.00143484,-0.0 0117282,-0.00087784,0.00247777,-0.00914686,-0.00011690,-0.00029050,-0. 00071594,0.00010431,-0.00175712,-0.00092147,-0.00144862,0.02066524,-0. 32669177,-0.06919703,-0.02372619,0.34304399,-0.00012208,-0.00002368,-0 .00012661,-0.00008251,-0.00014053,-0.00013578,-0.00053792,0.00035228,0 .00037750,0.00015536,0.00014191,-0.00001985,0.00005647,0.00013032,0.00 032064,0.00145245,-0.01014535,0.00308779,-0.00004497,0.00075328,-0.000 91034,-0.00081482,0.00103105,-0.00068204,-0.00094416,-0.06275889,-0.02 349064,0.00114654,0.07115505,0.01919869,-0.00000456,0.00002583,0.00002 377,0.00005335,-0.00023609,0.00002523,-0.00003550,0.00029141,0.0000497 0,0.00004090,0.00016890,0.00000842,-0.00052715,-0.00275644,-0.00236855 ,-0.02426824,0.00907731,0.00398120,0.00127774,0.00070602,0.00019563,0. 00121112,0.00115315,0.00049895,-0.21050899,0.05926096,0.00698087,0.000 49568,-0.00212421,-0.00097494,0.51551121,0.00004260,0.00003190,0.00004 392,0.00009318,-0.00042840,-0.00007467,0.00004344,0.00047720,0.0000602 7,0.00008942,0.00021815,0.00006193,-0.00167880,-0.00341506,-0.00242946 ,-0.01611886,0.00942073,0.00503319,0.00020786,0.00023026,-0.00036183,- 0.00093699,0.00107917,-0.00013603,0.05493518,-0.11007271,-0.01598476,0 .02562679,-0.00562537,-0.00431696,0.03878512,0.54329736,0.00001304,0.0 0004400,-0.00004307,-0.00022281,-0.00010222,0.00012182,-0.00001459,0.0 0007435,-0.00002358,-0.00004452,0.00006833,-0.00006772,-0.00005145,-0. 00184287,-0.00096607,-0.01177552,0.00659940,0.00364016,0.00063789,-0.0 0002878,0.00048179,0.00105448,-0.00039426,0.00024022,0.00524831,-0.016 59167,-0.05063889,0.00334911,-0.00096113,0.00459003,0.02900596,0.01053 095,0.49604782,-0.00002810,-0.00001662,-0.00003406,0.00005373,0.000060 64,0.00004838,0.00001797,-0.00009725,0.00001494,-0.00002702,-0.0000235 5,-0.00001608,0.00007612,0.00020858,-0.00021507,0.00174851,0.00016387, -0.00038129,-0.00074324,-0.00034405,-0.00087248,-0.00024245,-0.0000164 4,0.00013064,-0.01322935,0.00791343,0.02638840,-0.00127199,0.00024209, 0.00013774,-0.05896037,0.00325804,0.06427976,0.06640969,0.00002292,0.0 0002256,0.00002911,0.00000895,-0.00004505,-0.00004171,-0.00000457,0.00 004441,-0.00002684,0.00001778,-0.00000157,0.00002478,-0.00009624,-0.00 004224,0.00005263,-0.00069225,0.00009813,-0.00028678,0.00027892,0.0002 3094,0.00032425,0.00011420,0.00006901,0.00022567,0.00773350,-0.0041228 6,-0.01326282,0.00092768,-0.00063030,0.00090998,0.00334502,-0.04283033 ,-0.02559598,-0.00927952,0.04699860,0.00000342,0.00000993,0.00002565,0 .00000609,-0.00001611,-0.00004104,-0.00002155,0.00006053,-0.00000994,0 .00003182,-0.00000579,0.00000893,0.00000194,0.00003279,0.00012498,-0.0 0003688,-0.00035876,0.00054705,0.00078754,0.00029470,-0.00002803,-0.00 004844,0.00013575,-0.00019841,0.00727255,-0.00471471,0.00167533,0.0006 2967,0.00046036,-0.00099748,0.05307523,-0.02068419,-0.26853735,-0.0682 3879,0.02601230,0.29580306,0.00000274,-0.00001128,-0.00001090,0.000008 87,0.00013208,0.00004404,-0.00001826,-0.00018282,-0.00003447,-0.000068 18,-0.00008842,-0.00003428,0.00011826,0.00009765,0.00039417,0.00174112 ,0.00136381,-0.00059724,-0.00019092,-0.00023386,0.00009057,-0.00031914 ,-0.00103159,0.00017570,-0.00190345,0.02920810,-0.00810228,-0.00379458 ,0.00158952,-0.00027509,-0.04712282,0.00104769,-0.00542352,0.00026107, -0.00767017,0.00297591,0.05082091,-0.00000326,0.00001024,0.00000109,-0 .00013178,-0.00008084,-0.00004527,-0.00000626,0.00012854,0.00004455,0. 00003349,0.00007285,0.00000435,-0.00021835,0.00023807,-0.00017863,-0.0 0098382,0.00058859,-0.00082131,-0.00006748,0.00007347,0.00017870,0.000 74583,0.00056612,0.00034337,0.00553272,-0.01471191,0.00066961,0.002261 88,-0.00028108,0.00179368,-0.00304713,-0.25900136,0.09573114,-0.000516 93,0.00216760,-0.00073824,-0.00472455,0.28458928,0.00000825,0.00000814 ,0.00000236,0.00008809,-0.00002711,-0.00005407,-0.00000789,0.00000668, -0.00000557,0.00001489,-0.00001778,0.00002025,-0.00006724,-0.00020296, 0.00012433,-0.00008196,0.00009171,-0.00013670,-0.00012337,0.00015193,- 0.00015527,-0.00041235,0.00005055,0.00006881,0.00125648,-0.00570441,0. 00261365,0.00115618,-0.00059860,-0.00058874,-0.00392733,0.09544332,-0. 08429419,0.00080066,0.02970777,-0.01451686,0.00002666,-0.10421473,0.09 060759,0.00001395,-0.00000702,0.00000146,-0.00008605,-0.00008144,0.000 06080,0.00002947,0.00004687,0.00000822,-0.00003668,0.00008142,-0.00000 993,0.00000914,-0.00130933,-0.00111324,-0.00410029,0.00426587,0.001120 54,0.00004088,0.00000815,-0.00021342,0.00033048,0.00026306,0.00021353, -0.02110458,-0.01903718,-0.01237755,0.00134302,0.00026426,0.00046252,- 0.17614490,-0.10328593,-0.08546143,0.00614806,0.00515214,0.00341863,0. 00041361,0.00088698,0.00134267,0.19407409,0.00000023,-0.00000951,0.000 00113,-0.00010621,0.00006057,0.00004295,0.00000276,-0.00003450,-0.0000 0388,-0.00001569,0.00001268,-0.00001094,0.00031145,0.00071219,0.000054 42,0.00204255,-0.00099825,-0.00074774,-0.00012582,-0.00010735,-0.00005 480,0.00020973,0.00041812,-0.00016147,0.01141495,0.00904674,0.00751840 ,-0.00049505,0.00082708,0.00071023,-0.10528401,-0.13408328,-0.06795792 ,-0.00138851,-0.00196491,-0.00054178,-0.01933392,-0.01444765,-0.014662 72,0.11248425,0.14064467,0.00000395,-0.00000683,-0.00000407,0.00001047 ,-0.00000682,-0.00002409,-0.00000325,-0.00001011,0.00000820,-0.0000041 7,-0.00000192,0.00000315,0.00022835,-0.00018055,0.00031282,0.00077232, -0.00010705,0.00081219,0.00042969,0.00010069,0.00023642,-0.00013923,-0 .00026819,-0.00007929,0.00480274,0.00300316,0.00096318,-0.00019665,0.0 0029121,0.00000437,-0.08709967,-0.06781484,-0.10087674,-0.02186499,-0. 01812261,-0.01396037,0.01084136,0.00721730,0.00637752,0.09228734,0.075 87289,0.10622038,-0.00002172,0.00107546,-0.00082434,0.00257089,0.00233 330,-0.00680393,-0.00007244,-0.00015603,0.00009785,0.00017027,-0.00009 319,-0.00093465,-0.08092881,0.00535537,0.01782100,-0.00279144,0.002293 13,0.03283394,-0.00554469,0.00221332,0.00270565,0.00092663,-0.00074342 ,-0.00020421,0.00032823,0.00067500,0.00164489,-0.00041116,-0.00019339, -0.00000212,0.00004675,-0.00019265,0.00020278,0.00001151,0.00002622,-0 .00005750,0.00006563,0.00000418,-0.00002184,-0.00010129,-0.00001429,-0 .00007531,0.58971140,0.00128442,-0.00569730,0.00372886,-0.00058332,0.0 0005679,0.03374049,-0.00018882,0.00086185,-0.00022623,-0.00033065,0.00 081607,-0.00013144,0.00191191,-0.07795241,0.00954627,0.00303306,-0.000 27361,-0.01163126,0.00168253,-0.00071412,-0.00115207,-0.00002138,0.000 20442,-0.00116409,-0.00014176,0.00049984,-0.00067275,-0.00005407,-0.00 020814,0.00014551,-0.00012400,0.00000510,-0.00001387,0.00005750,-0.000 06937,-0.00003256,0.00010234,-0.00010551,0.00001682,-0.00000377,-0.000 01195,0.00006185,-0.00159077,0.59110563,-0.00034100,0.00138830,0.00037 917,0.00167761,0.00624251,-0.01944857,-0.00006612,-0.00052937,-0.00007 694,0.00020882,-0.00132451,0.00080145,0.01165335,0.00485667,-0.1865462 2,0.00741945,-0.00189287,-0.01477552,0.00043528,-0.00001387,0.00069722 ,-0.00128186,0.00055145,0.00083665,0.00031368,0.00020683,-0.00034222,- 0.00006324,-0.00017184,-0.00003123,-0.00026725,-0.00025417,-0.00014605 ,0.00008485,-0.00001730,-0.00001103,-0.00000315,-0.00000810,0.00000209 ,-0.00006982,0.00004931,0.00001669,0.00398436,-0.00323606,0.47524844,0 .00009199,0.00021230,0.00003740,-0.00006203,-0.00012677,0.00000374,0.0 0036671,0.00024652,-0.00011333,-0.00006856,-0.00015598,-0.00007403,0.0 0045017,0.00175893,0.00154889,-0.00010348,0.00003034,-0.00015623,0.000 15092,-0.00009356,-0.00021980,-0.00007454,0.00004841,-0.00000538,-0.00 069628,0.00029088,0.00059532,-0.00014436,-0.00010504,0.00058844,-0.000 03308,0.00005178,-0.00002077,-0.00000527,-0.00001485,-0.00001804,-0.00 000530,-0.00000262,0.00000985,0.00000876,-0.00000612,0.00000983,-0.170 69368,-0.11647193,-0.06881721,0.18366239,0.00011432,0.00009077,-0.0001 5837,0.00006420,-0.00019357,0.00027000,0.00009555,0.00016236,0.0005557 4,0.00010004,-0.00000215,0.00001487,0.00008862,-0.00251767,0.00076163, -0.00027182,-0.00020568,-0.00018542,0.00011573,0.00001629,-0.00002402, -0.00004597,0.00007931,-0.00013968,-0.00027745,-0.00012566,0.00049759, -0.00004382,0.00021480,0.00007903,0.00015226,0.00003472,0.00007850,-0. 00009315,0.00002883,0.00005835,-0.00002197,-0.00000061,-0.00006233,0.0 0002495,0.00000433,-0.00002684,-0.11594275,-0.15399632,-0.06270970,0.1 2828011,0.16442149,0.00032415,-0.00006430,0.00034104,-0.00004758,0.000 04826,0.00100506,0.00008338,0.00081593,-0.00053331,0.00003447,-0.00000 948,-0.00003985,-0.02296108,-0.02042698,-0.00639524,-0.00028757,-0.000 00145,0.00120625,-0.00011241,0.00019152,0.00008060,0.00008463,0.000048 92,-0.00010818,0.00020850,-0.00069840,-0.00023383,0.00047025,0.0004556 8,-0.00036095,0.00022227,0.00020523,0.00018575,-0.00014022,0.00006192, 0.00006264,-0.00008143,0.00008753,-0.00000884,0.00001843,-0.00002642,- 0.00001180,-0.06676006,-0.06060495,-0.08450745,0.07402098,0.06841067,0 .09074205,0.00060308,-0.00004418,0.00004598,0.00025299,-0.00006846,0.0 0038088,0.00006816,0.00031729,-0.00000640,0.00024990,-0.00030038,0.000 17920,-0.00141402,-0.00243725,0.00027232,0.00019467,-0.00099691,0.0004 2438,0.00001245,0.00006343,-0.00010286,0.00005806,0.00020845,0.0003286 2,-0.00003766,-0.00006751,-0.00031969,0.00010296,0.00006600,0.00004119 ,-0.00000432,0.00003629,0.00000923,0.00000287,0.00000981,-0.00000932,- 0.00004785,0.00004308,0.00003337,0.00001582,0.00000334,0.00000521,-0.0 5565351,0.04282036,-0.01617880,0.00429231,-0.02018143,0.00956623,0.054 65186,0.00007334,0.00007091,0.00015503,-0.00028074,0.00110022,0.000219 38,0.00008834,0.00021626,-0.00021462,-0.00008745,0.00007282,-0.0002030 7,-0.00044058,-0.00090575,-0.00140938,0.00014887,0.00057544,-0.0004339 0,-0.00004733,0.00021286,-0.00004045,-0.00029030,0.00031358,0.00016559 ,-0.00018103,-0.00018155,-0.00017802,0.00008228,0.00010283,0.00006209, 0.00000265,0.00000147,0.00003900,-0.00001061,0.00002171,-0.00000552,-0 .00006072,0.00006787,0.00003710,-0.00001169,-0.00000481,0.00000421,0.0 4251739,-0.27193797,0.09137375,0.00460471,-0.01645490,0.00718507,-0.04 670916,0.29271673,-0.00043369,0.00195277,-0.00103151,0.00058512,-0.001 83817,-0.00671858,0.00020560,-0.00013821,0.00017956,-0.00006223,-0.000 18425,0.00007295,-0.00536372,0.03316504,-0.01340756,-0.00090851,0.0011 5659,0.00113253,-0.00021718,-0.00027381,0.00036206,0.00059186,-0.00082 387,-0.00027275,0.00021186,-0.00005145,0.00004697,-0.00012248,-0.00007 281,-0.00004860,0.00002686,0.00002876,-0.00000404,-0.00001191,0.000003 53,0.00000614,0.00003558,-0.00001830,0.00000242,-0.00000691,-0.0000157 2,-0.00000071,-0.01627419,0.08790424,-0.08313282,0.00338436,-0.0117713 5,0.00455192,0.01726463,-0.09959610,0.09203019,0.00021168,-0.00007821, -0.00005176,0.00025647,-0.00012293,-0.00026709,-0.00007698,0.00006994, 0.00008154,0.00030958,-0.00026439,0.00022552,-0.00152543,0.00082560,0. 00002253,0.00063203,-0.00046859,0.00029741,-0.00011501,0.00001946,-0.0 0007411,0.00003293,-0.00002587,-0.00013277,0.00012076,0.00006536,0.000 41646,0.00003919,0.00008434,-0.00012328,0.00005788,-0.00003301,0.00005 229,-0.00007055,0.00003177,0.00002604,-0.00000088,0.00001998,-0.000022 58,-0.00003090,-0.00000509,-0.00001732,-0.27302359,0.07645031,0.071132 08,-0.01765640,0.00727099,0.00597576,-0.00312429,0.00015861,0.00066869 ,0.29549248,0.00003470,-0.00006827,-0.00014835,-0.00084656,0.00014059, 0.00022115,-0.00012476,-0.00002355,0.00004998,0.00012118,0.00017230,0. 00036367,0.00044853,-0.00190908,-0.00072555,-0.00028225,0.00035137,-0. 00042010,0.00022530,0.00038531,-0.00028982,-0.00023248,0.00038650,0.00 018434,-0.00024920,-0.00009421,0.00018212,0.00012281,0.00014363,-0.000 07006,0.00005406,0.00000312,0.00008719,-0.00005211,0.00002894,0.000005 54,-0.00004196,0.00003696,0.00000587,0.00001691,0.00000074,-0.00000584 ,0.07556464,-0.07339967,-0.02197247,-0.01912493,0.00700248,0.00723289, 0.02710475,-0.00754238,-0.00918865,-0.08289056,0.07455295,-0.00032717, -0.00012734,0.00028149,0.00054578,-0.00101678,0.00134452,-0.00008933,- 0.00001600,-0.00000874,-0.00046870,0.00075919,-0.00033767,0.03310576,- 0.01041222,-0.00899069,-0.00126321,0.00025964,-0.00635155,0.00181596,- 0.00080388,-0.00083751,-0.00010135,-0.00005953,0.00000012,-0.00076338, -0.00039448,0.00008361,0.00008825,0.00020176,0.00000486,0.00012583,0.0 0012972,0.00005648,-0.00005067,0.00000179,0.00002513,-0.00000614,-0.00 001613,-0.00002312,0.00007284,-0.00000752,0.00001776,0.06771157,-0.021 61043,-0.06829783,-0.01136363,0.00511801,0.00310117,-0.01167537,0.0027 6352,0.00301385,-0.07640068,0.02445613,0.07513595,0.00029635,0.0004754 1,0.00023646,-0.00284983,-0.00982888,0.00032937,-0.00001691,-0.0002043 5,0.00070249,-0.00094599,0.00077646,0.00024075,-0.08496463,-0.04835756 ,-0.03055816,-0.04514127,-0.01870785,-0.00741828,0.00042616,-0.0013083 7,-0.00130881,-0.00002872,-0.00170242,-0.00078036,-0.00341535,0.001988 61,0.00120463,0.00033199,0.00003105,-0.00000074,-0.00041840,-0.0006194 7,-0.00031466,-0.00008494,0.00002724,0.00008340,-0.00004037,0.00009291 ,-0.00005692,-0.00029802,0.00011562,-0.00001801,-0.00703873,-0.0081108 0,-0.01008376,0.00022171,0.00023547,-0.00169094,0.00020944,0.00026330, 0.00065210,-0.00061850,0.00055296,0.00078976,0.40969686,-0.00034170,0. 00302543,-0.00061835,-0.03558443,-0.03950680,-0.01683338,0.00310546,-0 .00942827,0.00387278,0.00059761,0.00157136,-0.00119121,-0.01119978,-0. 14301767,-0.04955899,0.00310519,0.00877355,0.00381689,0.00046171,0.000 42117,0.00006880,0.00089742,0.00070218,0.00037441,0.00251805,-0.002479 24,-0.00104476,0.00030425,0.00034080,0.00015113,0.00067567,0.00080569, 0.00034626,-0.00005974,0.00000182,0.00001030,-0.00012236,0.00007855,-0 .00001139,0.00030988,-0.00009011,-0.00000466,-0.01360254,-0.00932128,- 0.01148031,0.00107449,0.00125321,-0.00317538,0.00038416,0.00156226,-0. 00022031,0.00020256,-0.00024758,0.00064565,-0.00226204,0.24568581,0.00 074474,-0.00112455,0.00217923,0.00393559,0.00353104,0.00649380,0.00023 010,0.00236358,0.00076368,-0.00007700,-0.00027646,-0.00000693,-0.00560 416,-0.04960678,-0.09179330,0.00640254,0.00638245,0.00451707,0.0006581 7,0.00057902,0.00064558,-0.00000001,0.00018245,0.00028961,0.00180903,- 0.00139022,-0.00066570,-0.00001301,0.00031171,-0.00018510,0.00042539,0 .00051558,0.00019407,-0.00005729,0.00000097,0.00001896,-0.00000689,-0. 00004403,-0.00002024,0.00022646,-0.00006792,0.00000422,-0.03333378,-0. 03436943,-0.01922009,0.00129112,-0.00129204,-0.01001654,-0.00019287,-0 .00002064,0.00348913,0.00084583,-0.00018754,0.00180180,-0.00415792,0.1 0345635,0.15343275,-0.00029281,-0.00025120,0.00043995,0.00223287,0.000 78115,-0.00009573,0.00031881,0.00100514,-0.00020095,-0.00025114,-0.001 33050,0.00047477,-0.04308890,0.01112372,0.01522113,-0.00402233,-0.0112 2940,-0.00694788,0.00079200,-0.00001455,0.00011937,0.00093455,-0.00000 274,-0.00011360,-0.00087636,0.00334916,0.00179710,-0.00031510,-0.00027 393,-0.00009319,-0.00060407,-0.00126651,-0.00049422,-0.00007548,0.0000 6567,0.00013149,0.00006663,0.00009105,-0.00001898,-0.00051978,0.000167 42,0.00002015,0.00251466,0.00004904,-0.00028783,0.00015919,0.00031059, 0.00106027,-0.00037109,0.00023083,-0.00030315,-0.00101588,-0.00030390, -0.00168526,-0.23071979,0.03641897,0.05683390,0.36198818,-0.00006406,- 0.00005158,0.00012493,-0.00075457,-0.00277333,-0.00002525,-0.00150045, 0.00121269,0.00022477,-0.00298920,0.00123684,0.00082380,-0.01812529,0. 00816406,0.01163915,-0.00247221,-0.00138177,-0.00091061,-0.00016527,-0 .00041182,0.00005415,-0.00072536,0.00057253,-0.00029765,-0.00097036,0. 00084619,-0.00002924,0.00025543,0.00022010,0.00007804,-0.00006822,-0.0 0009166,-0.00008061,-0.00001951,-0.00000964,0.00002764,-0.00003396,0.0 0003025,-0.00002455,-0.00005364,0.00001743,0.00000770,0.00080276,0.000 92377,-0.00087073,-0.00034867,0.00015986,0.00040332,-0.00026925,0.0000 3334,-0.00014886,-0.00116068,-0.00013143,0.00008660,0.07594013,-0.0546 1790,-0.03284825,-0.09822459,0.09388740,-0.00021777,0.00004606,0.00004 461,0.00126043,-0.00068420,0.00016678,-0.00010248,-0.00030376,0.000144 16,-0.00006571,-0.00007713,-0.00006098,-0.00962877,0.01323891,0.003499 42,-0.00266867,-0.00143423,-0.00052085,-0.00040546,0.00010477,0.000658 89,0.00005515,-0.00044992,-0.00024648,-0.00058865,-0.00010679,0.000968 61,0.00003922,0.00001694,-0.00002136,-0.00006886,-0.00010663,-0.000031 64,-0.00001609,0.00000853,0.00002830,-0.00000513,0.00002811,-0.0000176 2,-0.00004370,0.00002295,-0.00002229,-0.00201315,-0.00022802,-0.001254 56,-0.00053215,0.00042401,0.00070956,-0.00018408,0.00015900,-0.0002534 8,-0.00240342,-0.00007721,-0.00018666,0.03188902,-0.02076016,-0.068426 83,0.10037373,-0.12493923,0.49870156,-0.00028585,-0.00015242,0.0003275 6,0.00026508,-0.00013537,-0.00021153,0.00033248,0.00000945,0.00018929, 0.00007171,-0.00082859,-0.00026291,-0.00427193,0.00488684,-0.00146524, -0.00081421,-0.00097083,-0.00048550,-0.00004167,0.00007530,0.00016862, 0.00018009,-0.00021639,-0.00002842,-0.00019409,0.00011050,0.00033830,- 0.00004260,-0.00005484,-0.00002491,-0.00006223,-0.00008518,-0.00002935 ,0.00000924,-0.00000423,-0.00001321,0.00001289,-0.00000995,0.00000334, -0.00000479,0.00002239,0.00000719,-0.00006491,0.00022979,0.00055056,0. 00013884,0.00002552,0.00001197,-0.00006183,-0.00005073,0.00007730,0.00 010541,-0.00009712,-0.00006083,-0.03460105,0.01311717,-0.02995993,-0.0 8685415,0.05094696,-0.11467346,0.12618358,-0.00022415,-0.00010011,0.00 032404,-0.00063875,0.00083207,0.00056281,0.00058101,-0.00008102,0.0000 9591,-0.00009889,-0.00125201,-0.00074929,-0.00181434,0.00175670,-0.001 67957,-0.00026926,-0.00061971,0.00004693,0.00002662,0.00009619,-0.0000 2688,0.00015303,-0.00004577,0.00002284,-0.00009083,0.00014494,0.000079 87,-0.00005878,-0.00005180,-0.00003810,-0.00005826,-0.00005670,-0.0000 2983,0.00001383,0.00000371,-0.00001051,0.00001638,-0.00001942,0.000006 69,-0.00001474,0.00000774,-0.00000275,-0.00033175,-0.00078582,-0.00018 752,-0.00014801,0.00002812,-0.00013959,0.00001757,-0.00004095,0.000130 92,-0.00014958,0.00021128,0.00004230,0.01060260,-0.00551299,0.00390473 ,0.05930458,-0.04783533,0.13511800,-0.06681827,0.05332087,0.00020189,0 .00009886,-0.00034812,-0.00069116,0.00064283,0.00074000,0.00023322,-0. 00006905,-0.00028042,0.00009023,-0.00032429,-0.00020934,-0.00018600,-0 .00275001,-0.00186710,0.00066487,0.00084091,0.00070739,-0.00006383,0.0 0000912,-0.00006218,-0.00006773,0.00002974,-0.00002308,0.00008605,-0.0 0023108,-0.00021243,0.00002713,0.00002427,0.00001484,0.00006130,0.0001 1068,0.00007119,0.00001356,-0.00000917,-0.00002563,-0.00000348,-0.0000 1469,0.00000219,0.00006257,-0.00001348,0.00000247,0.00030303,-0.000070 90,-0.00019116,-0.00016936,0.00010135,0.00022998,0.00011815,-0.0000620 2,-0.00001767,-0.00025113,0.00029670,0.00016704,0.02026060,-0.00784367 ,0.01650484,-0.16623107,0.14670488,-0.43387914,0.14554117,-0.13747099, 0.41867633\\0.00000014,0.00000097,-0.00000009,-0.00000074,-0.00000178, -0.00000079,-0.00000036,0.00000011,-0.00000003,0.00000061,-0.00000020, 0.00000036,0.00001006,0.00000759,0.00000335,-0.00000427,0.00000123,0.0 0000155,0.00000023,-0.00000019,-0.00000138,0.00000039,0.00000026,-0.00 000064,-0.00000062,-0.00000163,0.00000391,0.00000062,-0.00000014,-0.00 000154,0.00000052,-0.00000087,-0.00000114,-0.00000072,-0.00000061,-0.0 0000030,-0.00000033,-0.00000021,-0.00000037,-0.00000070,-0.00000089,-0 .00000025,-0.00000025,-0.00000058,-0.00000021,0.00000019,-0.00000038,0 .00000011,0.00000013,0.,0.00000024,0.00000082,0.00000005,-0.00000022,- 0.00000727,-0.00000310,-0.00000219,0.00000066,-0.00000019,-0.00000085, 0.00000087,0.00000058,0.00000048\\\@ "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 5 days 9 hours 32 minutes 58.4 seconds. File lengths (MBytes): RWF= 1037 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Jul 6 18:11:18 2018.