Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/10307057/Gau-28626.inp" -scrdir="/scratch/10307057/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 28631. 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-p11-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; ---- M011 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 1.86623 -0.19372 1.77779 6 1.78687 0.6665 1.10584 1 1.53548 1.54589 1.71009 1 2.76317 0.8418 0.63875 6 0.71512 0.43187 0.03582 6 -0.6595 0.14166 0.68127 1 -0.93705 1.01563 1.29101 1 -0.51957 -0.68514 1.40152 6 -1.76091 -0.18961 -0.27348 1 -1.50733 -0.77148 -1.15644 6 -3.19133 -0.102 0.14719 1 -3.40629 0.84155 0.67026 1 -3.46889 -0.91171 0.84876 1 -3.8728 -0.17852 -0.70818 6 0.65033 1.60859 -0.94576 1 0.3492 2.51541 -0.40925 1 -0.08053 1.41963 -1.73735 1 1.62939 1.78593 -1.40386 8 1.1043 -0.6598 -0.83987 8 1.18107 -1.89698 -0.06534 1 2.12258 -2.11315 -0.18663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0944 estimate D2E/DX2 ! ! R2 R(2,3) 1.0962 estimate D2E/DX2 ! ! R3 R(2,4) 1.0964 estimate D2E/DX2 ! ! R4 R(2,5) 1.5325 estimate D2E/DX2 ! ! R5 R(5,6) 1.5461 estimate D2E/DX2 ! ! R6 R(5,15) 1.5337 estimate D2E/DX2 ! ! R7 R(5,19) 1.4526 estimate D2E/DX2 ! ! R8 R(6,7) 1.1012 estimate D2E/DX2 ! ! R9 R(6,8) 1.1054 estimate D2E/DX2 ! ! R10 R(6,9) 1.4948 estimate D2E/DX2 ! ! R11 R(9,10) 1.0874 estimate D2E/DX2 ! ! R12 R(9,11) 1.4936 estimate D2E/DX2 ! ! R13 R(11,12) 1.1 estimate D2E/DX2 ! ! R14 R(11,13) 1.1067 estimate D2E/DX2 ! ! R15 R(11,14) 1.0963 estimate D2E/DX2 ! ! R16 R(15,16) 1.0958 estimate D2E/DX2 ! ! R17 R(15,17) 1.0938 estimate D2E/DX2 ! ! R18 R(15,18) 1.0954 estimate D2E/DX2 ! ! R19 R(19,20) 1.4616 estimate D2E/DX2 ! ! R20 R(20,21) 0.9736 estimate D2E/DX2 ! ! A1 A(1,2,3) 107.9828 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.8236 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.0419 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.1066 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.3234 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.4729 estimate D2E/DX2 ! ! A7 A(2,5,6) 111.0403 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.034 estimate D2E/DX2 ! ! A9 A(2,5,19) 110.4021 estimate D2E/DX2 ! ! A10 A(6,5,15) 111.9396 estimate D2E/DX2 ! ! A11 A(6,5,19) 110.4146 estimate D2E/DX2 ! ! A12 A(15,5,19) 101.6599 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.8351 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.449 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.4714 estimate D2E/DX2 ! ! A16 A(7,6,8) 105.3522 estimate D2E/DX2 ! ! A17 A(7,6,9) 110.1107 estimate D2E/DX2 ! ! A18 A(8,6,9) 110.1012 estimate D2E/DX2 ! ! A19 A(6,9,10) 117.735 estimate D2E/DX2 ! ! A20 A(6,9,11) 120.8495 estimate D2E/DX2 ! ! A21 A(10,9,11) 118.9089 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.8012 estimate D2E/DX2 ! ! A23 A(9,11,13) 112.074 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.8063 estimate D2E/DX2 ! ! A25 A(12,11,13) 106.0872 estimate D2E/DX2 ! ! A26 A(12,11,14) 108.0239 estimate D2E/DX2 ! ! A27 A(13,11,14) 106.7164 estimate D2E/DX2 ! ! A28 A(5,15,16) 109.4612 estimate D2E/DX2 ! ! A29 A(5,15,17) 111.0285 estimate D2E/DX2 ! ! A30 A(5,15,18) 110.7384 estimate D2E/DX2 ! ! A31 A(16,15,17) 108.2797 estimate D2E/DX2 ! ! A32 A(16,15,18) 108.4453 estimate D2E/DX2 ! ! A33 A(17,15,18) 108.8155 estimate D2E/DX2 ! ! A34 A(5,19,20) 109.314 estimate D2E/DX2 ! ! A35 A(19,20,21) 99.9459 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 57.481 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -177.2917 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -65.3262 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -62.2042 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 63.0231 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 174.9886 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 178.3211 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -56.4517 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 55.5139 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 60.1808 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -52.9394 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -176.2224 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -64.5369 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -177.6571 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 59.06 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -177.0192 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 69.8606 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -53.4224 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -63.2623 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 177.2498 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 56.2501 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 61.4588 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -58.0291 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -179.0288 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 179.3043 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 59.8164 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -61.1833 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 63.6624 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -59.5095 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -178.4482 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 36.055 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -162.0982 estimate D2E/DX2 ! ! D33 D(7,6,9,10) 158.4468 estimate D2E/DX2 ! ! D34 D(7,6,9,11) -39.7065 estimate D2E/DX2 ! ! D35 D(8,6,9,10) -85.8168 estimate D2E/DX2 ! ! D36 D(8,6,9,11) 76.03 estimate D2E/DX2 ! ! D37 D(6,9,11,12) 47.3295 estimate D2E/DX2 ! ! D38 D(6,9,11,13) -71.6347 estimate D2E/DX2 ! ! D39 D(6,9,11,14) 168.5926 estimate D2E/DX2 ! ! D40 D(10,9,11,12) -151.0324 estimate D2E/DX2 ! ! D41 D(10,9,11,13) 90.0033 estimate D2E/DX2 ! ! D42 D(10,9,11,14) -29.7693 estimate D2E/DX2 ! ! D43 D(5,19,20,21) -118.5277 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 1.866234 -0.193723 1.777785 2 6 0 1.786868 0.666504 1.105836 3 1 0 1.535480 1.545888 1.710093 4 1 0 2.763170 0.841799 0.638752 5 6 0 0.715121 0.431870 0.035815 6 6 0 -0.659498 0.141664 0.681272 7 1 0 -0.937048 1.015628 1.291005 8 1 0 -0.519565 -0.685142 1.401524 9 6 0 -1.760913 -0.189612 -0.273481 10 1 0 -1.507333 -0.771478 -1.156436 11 6 0 -3.191334 -0.101995 0.147185 12 1 0 -3.406286 0.841548 0.670264 13 1 0 -3.468887 -0.911707 0.848759 14 1 0 -3.872797 -0.178521 -0.708182 15 6 0 0.650329 1.608592 -0.945759 16 1 0 0.349195 2.515413 -0.409249 17 1 0 -0.080526 1.419627 -1.737345 18 1 0 1.629390 1.785929 -1.403861 19 8 0 1.104297 -0.659803 -0.839869 20 8 0 1.181073 -1.896978 -0.065342 21 1 0 2.122576 -2.113148 -0.186631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094443 0.000000 3 H 1.772069 1.096193 0.000000 4 H 1.781627 1.096386 1.775031 0.000000 5 C 2.179653 1.532527 2.171919 2.173955 0.000000 6 C 2.773833 2.537798 2.801472 3.493802 1.546096 7 H 3.091581 2.752434 2.563241 3.761285 2.155444 8 H 2.464772 2.689612 3.048921 3.699962 2.153445 9 C 4.167002 3.901564 4.220513 4.728986 2.571507 10 H 4.508260 4.247049 4.779737 4.905360 2.794425 11 C 5.314721 5.127582 5.244137 6.048843 3.944338 12 H 5.486151 5.214328 5.098862 6.169536 4.190031 13 H 5.462793 5.493614 5.641397 6.477455 4.469004 14 H 6.254338 6.003044 6.170178 6.847725 4.687761 15 C 3.484890 2.527507 2.800174 2.750044 1.533741 16 H 3.797887 2.789418 2.615122 3.118744 2.161744 17 H 4.330001 3.483968 3.809494 3.750511 2.180095 18 H 3.754729 2.752543 3.124604 2.519743 2.177620 19 O 2.765844 2.451685 3.399014 2.681975 1.452594 20 O 2.601469 2.882722 3.889871 3.240321 2.377157 21 H 2.758411 3.083770 4.163026 3.134219 2.916767 6 7 8 9 10 6 C 0.000000 7 H 1.101191 0.000000 8 H 1.105420 1.754744 0.000000 9 C 1.494795 2.139854 2.142927 0.000000 10 H 2.220321 3.083657 2.743410 1.087419 0.000000 11 C 2.599002 2.763912 3.008617 1.493566 2.232374 12 H 2.834573 2.552011 3.346443 2.158981 3.089451 13 H 3.005047 3.212540 3.009216 2.167491 2.808588 14 H 3.515450 3.747181 3.993957 2.156187 2.479506 15 C 2.552402 2.806151 3.484194 3.082139 3.219414 16 H 2.800247 2.606653 3.778518 3.433387 3.848199 17 H 2.796088 3.172972 3.804643 2.748863 2.678465 18 H 3.505766 3.800299 4.312121 4.083464 4.054699 19 O 2.463167 3.393344 2.767926 2.958260 2.633115 20 O 2.846260 3.848297 2.551943 3.407888 3.112035 21 H 3.684748 4.618869 3.397403 4.334630 3.989591 11 12 13 14 15 11 C 0.000000 12 H 1.100041 0.000000 13 H 1.106741 1.763429 0.000000 14 H 1.096312 1.777157 1.767702 0.000000 15 C 4.344998 4.433510 5.151713 4.869177 0.000000 16 H 4.437994 4.250978 5.282564 5.017156 1.095833 17 H 3.942577 4.146256 4.858399 4.242001 1.093831 18 H 5.404570 5.527376 6.192250 5.883629 1.095384 19 O 4.442732 4.987977 4.881489 5.002043 2.315797 20 O 4.731287 5.393005 4.840296 5.376610 3.653196 21 H 5.691556 6.327149 5.812052 6.321336 4.073713 16 17 18 19 20 16 H 0.000000 17 H 1.774612 0.000000 18 H 1.777723 1.780225 0.000000 19 O 3.292052 2.556032 2.564257 0.000000 20 O 4.503275 3.922639 3.944163 1.461639 0.000000 21 H 4.961655 4.442845 4.114327 1.890985 0.973585 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 -1.866234 0.193723 1.777785 2 6 0 -1.786868 -0.666504 1.105836 3 1 0 -1.535480 -1.545888 1.710093 4 1 0 -2.763170 -0.841799 0.638752 5 6 0 -0.715121 -0.431870 0.035815 6 6 0 0.659498 -0.141664 0.681272 7 1 0 0.937048 -1.015628 1.291005 8 1 0 0.519565 0.685142 1.401524 9 6 0 1.760913 0.189612 -0.273481 10 1 0 1.507333 0.771478 -1.156436 11 6 0 3.191334 0.101995 0.147185 12 1 0 3.406286 -0.841548 0.670264 13 1 0 3.468887 0.911707 0.848759 14 1 0 3.872797 0.178521 -0.708182 15 6 0 -0.650329 -1.608592 -0.945759 16 1 0 -0.349195 -2.515413 -0.409249 17 1 0 0.080526 -1.419627 -1.737345 18 1 0 -1.629390 -1.785929 -1.403861 19 8 0 -1.104297 0.659803 -0.839869 20 8 0 -1.181073 1.896978 -0.065342 21 1 0 -2.122576 2.113148 -0.186631 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6816093 1.3257831 1.1332766 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 408.9666717015 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 = 408.9539314273 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.72D-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) = -386.793896023 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0068 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -19.30695 -19.30632 -10.35217 -10.28574 -10.28386 Alpha occ. eigenvalues -- -10.27844 -10.27784 -10.27667 -1.21212 -1.01760 Alpha occ. eigenvalues -- -0.89643 -0.85722 -0.79158 -0.78533 -0.67760 Alpha occ. eigenvalues -- -0.64983 -0.60451 -0.56819 -0.55034 -0.53636 Alpha occ. eigenvalues -- -0.51983 -0.49889 -0.48904 -0.47466 -0.47165 Alpha occ. eigenvalues -- -0.45951 -0.45031 -0.43600 -0.42681 -0.41399 Alpha occ. eigenvalues -- -0.38743 -0.34809 -0.26125 Alpha virt. eigenvalues -- 0.02917 0.03410 0.03735 0.03923 0.05300 Alpha virt. eigenvalues -- 0.05378 0.05457 0.06102 0.06337 0.07431 Alpha virt. eigenvalues -- 0.07836 0.08064 0.08179 0.09254 0.10685 Alpha virt. eigenvalues -- 0.11173 0.11512 0.12064 0.12372 0.12701 Alpha virt. eigenvalues -- 0.12985 0.13452 0.13769 0.14374 0.14436 Alpha virt. eigenvalues -- 0.14803 0.15080 0.15760 0.16168 0.16983 Alpha virt. eigenvalues -- 0.17516 0.17734 0.18229 0.18648 0.19441 Alpha virt. eigenvalues -- 0.20132 0.20547 0.20597 0.21639 0.22845 Alpha virt. eigenvalues -- 0.23130 0.23285 0.23866 0.24526 0.24586 Alpha virt. eigenvalues -- 0.25073 0.25523 0.26493 0.26762 0.27126 Alpha virt. eigenvalues -- 0.27790 0.28540 0.29131 0.29824 0.30005 Alpha virt. eigenvalues -- 0.30512 0.31401 0.31562 0.32211 0.33004 Alpha virt. eigenvalues -- 0.33603 0.33736 0.34407 0.34777 0.34878 Alpha virt. eigenvalues -- 0.35627 0.36034 0.36179 0.37026 0.37234 Alpha virt. eigenvalues -- 0.37405 0.37780 0.38184 0.38303 0.39055 Alpha virt. eigenvalues -- 0.39193 0.39425 0.39750 0.40413 0.40991 Alpha virt. eigenvalues -- 0.41422 0.41786 0.42170 0.42760 0.43566 Alpha virt. eigenvalues -- 0.43927 0.44338 0.44714 0.45168 0.45638 Alpha virt. eigenvalues -- 0.45856 0.46644 0.47238 0.47642 0.48156 Alpha virt. eigenvalues -- 0.48643 0.48752 0.49107 0.49255 0.49502 Alpha virt. eigenvalues -- 0.50076 0.50186 0.50640 0.51612 0.52242 Alpha virt. eigenvalues -- 0.52677 0.53673 0.54331 0.54454 0.54667 Alpha virt. eigenvalues -- 0.56179 0.56308 0.56684 0.57769 0.58286 Alpha virt. eigenvalues -- 0.58509 0.58767 0.59385 0.60461 0.61234 Alpha virt. eigenvalues -- 0.61566 0.62126 0.62211 0.63550 0.63890 Alpha virt. eigenvalues -- 0.65593 0.65939 0.66872 0.67415 0.68325 Alpha virt. eigenvalues -- 0.68735 0.69137 0.70195 0.71092 0.72117 Alpha virt. eigenvalues -- 0.72787 0.73776 0.74169 0.75098 0.75880 Alpha virt. eigenvalues -- 0.76099 0.76805 0.76919 0.77779 0.77928 Alpha virt. eigenvalues -- 0.78364 0.78719 0.79317 0.80038 0.80997 Alpha virt. eigenvalues -- 0.81465 0.82016 0.82793 0.83230 0.83542 Alpha virt. eigenvalues -- 0.84280 0.85427 0.86491 0.86907 0.87810 Alpha virt. eigenvalues -- 0.87943 0.88372 0.88480 0.89676 0.90210 Alpha virt. eigenvalues -- 0.90379 0.91223 0.92000 0.92444 0.93144 Alpha virt. eigenvalues -- 0.93429 0.94140 0.94759 0.95418 0.95959 Alpha virt. eigenvalues -- 0.96716 0.96876 0.97907 0.98129 0.98473 Alpha virt. eigenvalues -- 0.99717 0.99872 1.00088 1.01162 1.01513 Alpha virt. eigenvalues -- 1.02430 1.03379 1.04193 1.04313 1.05126 Alpha virt. eigenvalues -- 1.05673 1.06863 1.07356 1.07896 1.08365 Alpha virt. eigenvalues -- 1.09051 1.09638 1.10425 1.10688 1.12117 Alpha virt. eigenvalues -- 1.12423 1.12784 1.13638 1.13978 1.14822 Alpha virt. eigenvalues -- 1.15550 1.15689 1.16440 1.17334 1.17480 Alpha virt. eigenvalues -- 1.18317 1.19974 1.20443 1.20703 1.22160 Alpha virt. eigenvalues -- 1.22486 1.23047 1.23466 1.23869 1.24945 Alpha virt. eigenvalues -- 1.25214 1.25606 1.26700 1.27467 1.28549 Alpha virt. eigenvalues -- 1.29641 1.30609 1.31015 1.31770 1.33332 Alpha virt. eigenvalues -- 1.33862 1.34180 1.35889 1.37041 1.37980 Alpha virt. eigenvalues -- 1.38639 1.39099 1.41152 1.41321 1.41649 Alpha virt. eigenvalues -- 1.42311 1.42774 1.43619 1.43732 1.44209 Alpha virt. eigenvalues -- 1.45809 1.46913 1.47292 1.48525 1.49585 Alpha virt. eigenvalues -- 1.50240 1.50485 1.51530 1.51715 1.52680 Alpha virt. eigenvalues -- 1.53499 1.53718 1.54896 1.55142 1.56095 Alpha virt. eigenvalues -- 1.57114 1.57652 1.58029 1.58414 1.59130 Alpha virt. eigenvalues -- 1.59457 1.60024 1.60585 1.60937 1.61910 Alpha virt. eigenvalues -- 1.62285 1.63408 1.63643 1.64556 1.65247 Alpha virt. eigenvalues -- 1.65865 1.67034 1.67423 1.68574 1.68630 Alpha virt. eigenvalues -- 1.69463 1.70279 1.71425 1.71873 1.72111 Alpha virt. eigenvalues -- 1.73086 1.73718 1.75140 1.76242 1.76543 Alpha virt. eigenvalues -- 1.78194 1.78362 1.79019 1.79865 1.81355 Alpha virt. eigenvalues -- 1.81916 1.82491 1.82754 1.84140 1.85597 Alpha virt. eigenvalues -- 1.85879 1.86712 1.87661 1.87903 1.89768 Alpha virt. eigenvalues -- 1.90442 1.91108 1.91960 1.93413 1.93548 Alpha virt. eigenvalues -- 1.94622 1.96130 1.96392 1.96925 1.98508 Alpha virt. eigenvalues -- 1.99213 2.00517 2.01410 2.02745 2.03123 Alpha virt. eigenvalues -- 2.04334 2.05505 2.07386 2.07951 2.09191 Alpha virt. eigenvalues -- 2.10396 2.11095 2.11780 2.13278 2.13749 Alpha virt. eigenvalues -- 2.14371 2.14887 2.15976 2.17284 2.17820 Alpha virt. eigenvalues -- 2.19071 2.20003 2.21001 2.21892 2.22975 Alpha virt. eigenvalues -- 2.23579 2.24665 2.25791 2.26838 2.29679 Alpha virt. eigenvalues -- 2.29963 2.31982 2.32180 2.33004 2.35114 Alpha virt. eigenvalues -- 2.36403 2.37166 2.38749 2.39921 2.40934 Alpha virt. eigenvalues -- 2.41776 2.42786 2.45768 2.47035 2.47996 Alpha virt. eigenvalues -- 2.49386 2.50273 2.53586 2.56149 2.59205 Alpha virt. eigenvalues -- 2.60171 2.63147 2.63800 2.66444 2.71840 Alpha virt. eigenvalues -- 2.73931 2.75358 2.76245 2.78100 2.81040 Alpha virt. eigenvalues -- 2.82209 2.85612 2.88282 2.91024 2.92416 Alpha virt. eigenvalues -- 2.94991 2.97059 2.99846 3.03755 3.06129 Alpha virt. eigenvalues -- 3.07134 3.08748 3.13186 3.13734 3.15055 Alpha virt. eigenvalues -- 3.17003 3.19415 3.21723 3.23151 3.25099 Alpha virt. eigenvalues -- 3.26722 3.27745 3.30011 3.32333 3.33381 Alpha virt. eigenvalues -- 3.33938 3.35485 3.37160 3.37967 3.38611 Alpha virt. eigenvalues -- 3.40963 3.42182 3.42755 3.43759 3.44872 Alpha virt. eigenvalues -- 3.45411 3.46955 3.48072 3.49088 3.50513 Alpha virt. eigenvalues -- 3.51110 3.52255 3.52588 3.55227 3.55409 Alpha virt. eigenvalues -- 3.56229 3.57257 3.57845 3.59333 3.60532 Alpha virt. eigenvalues -- 3.61449 3.62067 3.62667 3.64004 3.65271 Alpha virt. eigenvalues -- 3.67117 3.67626 3.69387 3.69905 3.70434 Alpha virt. eigenvalues -- 3.72222 3.73617 3.74807 3.75873 3.76255 Alpha virt. eigenvalues -- 3.77676 3.79712 3.80199 3.80442 3.81766 Alpha virt. eigenvalues -- 3.81821 3.82410 3.84680 3.85985 3.87203 Alpha virt. eigenvalues -- 3.87950 3.89734 3.91516 3.91716 3.93064 Alpha virt. eigenvalues -- 3.94068 3.95487 3.96673 3.97678 3.98296 Alpha virt. eigenvalues -- 3.99628 4.00146 4.01368 4.03162 4.03924 Alpha virt. eigenvalues -- 4.06156 4.07737 4.08332 4.09755 4.10399 Alpha virt. eigenvalues -- 4.11011 4.12745 4.14006 4.15540 4.16711 Alpha virt. eigenvalues -- 4.18068 4.19024 4.19797 4.21076 4.22127 Alpha virt. eigenvalues -- 4.22725 4.23960 4.26423 4.27472 4.30304 Alpha virt. eigenvalues -- 4.32148 4.32487 4.36159 4.36668 4.38981 Alpha virt. eigenvalues -- 4.40343 4.40719 4.42174 4.43369 4.44354 Alpha virt. eigenvalues -- 4.45731 4.47194 4.50432 4.50618 4.51456 Alpha virt. eigenvalues -- 4.53855 4.54475 4.55126 4.56320 4.58291 Alpha virt. eigenvalues -- 4.58485 4.60133 4.60344 4.63095 4.64764 Alpha virt. eigenvalues -- 4.64880 4.67274 4.68132 4.68792 4.70977 Alpha virt. eigenvalues -- 4.72926 4.73256 4.74018 4.76393 4.76658 Alpha virt. eigenvalues -- 4.77840 4.79103 4.82078 4.82764 4.86860 Alpha virt. eigenvalues -- 4.87340 4.89180 4.90007 4.92258 4.93266 Alpha virt. eigenvalues -- 4.96415 4.96784 4.98461 5.00855 5.01935 Alpha virt. eigenvalues -- 5.03184 5.03908 5.05974 5.07582 5.07785 Alpha virt. eigenvalues -- 5.10608 5.11942 5.13225 5.14839 5.15333 Alpha virt. eigenvalues -- 5.16951 5.18468 5.19544 5.21537 5.22536 Alpha virt. eigenvalues -- 5.24005 5.25155 5.26114 5.26777 5.28293 Alpha virt. eigenvalues -- 5.30120 5.31623 5.33181 5.34814 5.36698 Alpha virt. eigenvalues -- 5.37591 5.39509 5.41211 5.43966 5.45692 Alpha virt. eigenvalues -- 5.48215 5.48961 5.52544 5.54194 5.56760 Alpha virt. eigenvalues -- 5.58063 5.58831 5.62957 5.64162 5.65276 Alpha virt. eigenvalues -- 5.73305 5.74959 5.80932 5.81983 5.85337 Alpha virt. eigenvalues -- 5.87442 5.89057 5.91260 5.93770 5.94563 Alpha virt. eigenvalues -- 5.98075 5.99527 6.00709 6.03984 6.05217 Alpha virt. eigenvalues -- 6.09142 6.11194 6.21981 6.32632 6.35784 Alpha virt. eigenvalues -- 6.37118 6.38660 6.47212 6.51109 6.53209 Alpha virt. eigenvalues -- 6.54433 6.57869 6.60426 6.65010 6.68257 Alpha virt. eigenvalues -- 6.71892 6.72602 6.74076 6.78743 6.84482 Alpha virt. eigenvalues -- 6.89096 6.92364 6.98172 6.98612 7.00150 Alpha virt. eigenvalues -- 7.11069 7.13769 7.20355 7.28533 7.39157 Alpha virt. eigenvalues -- 7.52653 7.57869 7.73544 7.87220 8.15845 Alpha virt. eigenvalues -- 8.37614 15.19154 15.65549 16.24944 16.92201 Alpha virt. eigenvalues -- 17.42278 17.84807 18.60726 19.52562 Beta occ. eigenvalues -- -19.30696 -19.30629 -10.35194 -10.28462 -10.27834 Beta occ. eigenvalues -- -10.27785 -10.27744 -10.27449 -1.21209 -1.01738 Beta occ. eigenvalues -- -0.88849 -0.84619 -0.79123 -0.78314 -0.66483 Beta occ. eigenvalues -- -0.63988 -0.60283 -0.56461 -0.54838 -0.53371 Beta occ. eigenvalues -- -0.51142 -0.49018 -0.48427 -0.47215 -0.46967 Beta occ. eigenvalues -- -0.45930 -0.44589 -0.43095 -0.42428 -0.40971 Beta occ. eigenvalues -- -0.38652 -0.34768 Beta virt. eigenvalues -- 0.02785 0.03058 0.03718 0.03957 0.04086 Beta virt. eigenvalues -- 0.05427 0.05698 0.05867 0.06365 0.06494 Beta virt. eigenvalues -- 0.07607 0.08086 0.08386 0.08437 0.09454 Beta virt. eigenvalues -- 0.10763 0.11305 0.11706 0.12183 0.12447 Beta virt. eigenvalues -- 0.12785 0.13199 0.13712 0.13861 0.14516 Beta virt. eigenvalues -- 0.14626 0.14956 0.15216 0.15920 0.16401 Beta virt. eigenvalues -- 0.17230 0.17648 0.17847 0.18518 0.18841 Beta virt. eigenvalues -- 0.19581 0.20303 0.20656 0.20732 0.21751 Beta virt. eigenvalues -- 0.23014 0.23244 0.23453 0.24059 0.24638 Beta virt. eigenvalues -- 0.24769 0.25244 0.25644 0.26650 0.26867 Beta virt. eigenvalues -- 0.27428 0.27876 0.28712 0.29368 0.29943 Beta virt. eigenvalues -- 0.30234 0.30919 0.31519 0.31747 0.32301 Beta virt. eigenvalues -- 0.33106 0.33668 0.33834 0.34548 0.34922 Beta virt. eigenvalues -- 0.35029 0.35734 0.36333 0.36397 0.37131 Beta virt. eigenvalues -- 0.37308 0.37631 0.37970 0.38268 0.38469 Beta virt. eigenvalues -- 0.39215 0.39419 0.39564 0.40091 0.40429 Beta virt. eigenvalues -- 0.41418 0.41516 0.41916 0.42275 0.42860 Beta virt. eigenvalues -- 0.43610 0.44027 0.44500 0.44747 0.45277 Beta virt. eigenvalues -- 0.45698 0.45961 0.46821 0.47361 0.47714 Beta virt. eigenvalues -- 0.48328 0.48758 0.48874 0.49209 0.49550 Beta virt. eigenvalues -- 0.49787 0.50175 0.50289 0.50726 0.51646 Beta virt. eigenvalues -- 0.52292 0.52710 0.53775 0.54312 0.54578 Beta virt. eigenvalues -- 0.54888 0.56244 0.56470 0.56758 0.57763 Beta virt. eigenvalues -- 0.58412 0.58595 0.59042 0.59479 0.60710 Beta virt. eigenvalues -- 0.61197 0.61603 0.62151 0.62190 0.63598 Beta virt. eigenvalues -- 0.63918 0.65560 0.66020 0.66948 0.67559 Beta virt. eigenvalues -- 0.68447 0.68762 0.69325 0.70258 0.71070 Beta virt. eigenvalues -- 0.72163 0.72845 0.73803 0.74241 0.75179 Beta virt. eigenvalues -- 0.75865 0.76241 0.76857 0.76942 0.77971 Beta virt. eigenvalues -- 0.78179 0.78386 0.78812 0.79341 0.80132 Beta virt. eigenvalues -- 0.81032 0.81572 0.82196 0.82848 0.83190 Beta virt. eigenvalues -- 0.83584 0.84251 0.85545 0.86581 0.86936 Beta virt. eigenvalues -- 0.87918 0.88025 0.88419 0.88604 0.89692 Beta virt. eigenvalues -- 0.90239 0.90363 0.91272 0.92091 0.92467 Beta virt. eigenvalues -- 0.93175 0.93468 0.94306 0.94857 0.95404 Beta virt. eigenvalues -- 0.96126 0.96857 0.96988 0.97917 0.98189 Beta virt. eigenvalues -- 0.98678 0.99789 0.99971 1.00148 1.01440 Beta virt. eigenvalues -- 1.01483 1.02568 1.03349 1.04293 1.04414 Beta virt. eigenvalues -- 1.05204 1.05744 1.06908 1.07423 1.07953 Beta virt. eigenvalues -- 1.08364 1.09093 1.09766 1.10491 1.10704 Beta virt. eigenvalues -- 1.12196 1.12423 1.12817 1.13788 1.13903 Beta virt. eigenvalues -- 1.14841 1.15630 1.15653 1.16492 1.17349 Beta virt. eigenvalues -- 1.17519 1.18499 1.20062 1.20455 1.20701 Beta virt. eigenvalues -- 1.22207 1.22554 1.23119 1.23503 1.23990 Beta virt. eigenvalues -- 1.24987 1.25289 1.25706 1.26696 1.27482 Beta virt. eigenvalues -- 1.28580 1.29655 1.30636 1.31076 1.31781 Beta virt. eigenvalues -- 1.33407 1.33999 1.34156 1.36005 1.37029 Beta virt. eigenvalues -- 1.38088 1.38738 1.39341 1.41113 1.41361 Beta virt. eigenvalues -- 1.41769 1.42331 1.42832 1.43613 1.43718 Beta virt. eigenvalues -- 1.44248 1.45868 1.46944 1.47323 1.48635 Beta virt. eigenvalues -- 1.49674 1.50400 1.50523 1.51622 1.51726 Beta virt. eigenvalues -- 1.52766 1.53515 1.53740 1.55063 1.55379 Beta virt. eigenvalues -- 1.56233 1.57228 1.57746 1.58209 1.58497 Beta virt. eigenvalues -- 1.59148 1.59540 1.60160 1.60821 1.61028 Beta virt. eigenvalues -- 1.61969 1.62358 1.63452 1.63749 1.64761 Beta virt. eigenvalues -- 1.65295 1.65971 1.67181 1.67592 1.68670 Beta virt. eigenvalues -- 1.68751 1.69552 1.70474 1.71662 1.71920 Beta virt. eigenvalues -- 1.72324 1.73203 1.74264 1.75251 1.76302 Beta virt. eigenvalues -- 1.76612 1.78299 1.78430 1.79135 1.80020 Beta virt. eigenvalues -- 1.81402 1.82118 1.82812 1.82969 1.84295 Beta virt. eigenvalues -- 1.85719 1.85961 1.86885 1.87793 1.88077 Beta virt. eigenvalues -- 1.89842 1.90504 1.91189 1.92245 1.93544 Beta virt. eigenvalues -- 1.93654 1.94821 1.96326 1.96623 1.96973 Beta virt. eigenvalues -- 1.98691 1.99337 2.00595 2.01477 2.02883 Beta virt. eigenvalues -- 2.03418 2.04416 2.05580 2.07570 2.08041 Beta virt. eigenvalues -- 2.09284 2.10516 2.11394 2.12031 2.13360 Beta virt. eigenvalues -- 2.13832 2.14482 2.15178 2.16054 2.17418 Beta virt. eigenvalues -- 2.18027 2.19209 2.20300 2.21207 2.22032 Beta virt. eigenvalues -- 2.23161 2.23769 2.24792 2.25927 2.26892 Beta virt. eigenvalues -- 2.29865 2.30160 2.32135 2.32249 2.33333 Beta virt. eigenvalues -- 2.35338 2.36488 2.37308 2.38931 2.40231 Beta virt. eigenvalues -- 2.41049 2.41864 2.43009 2.45990 2.47083 Beta virt. eigenvalues -- 2.48215 2.49488 2.50510 2.53702 2.56183 Beta virt. eigenvalues -- 2.59288 2.60233 2.63294 2.64048 2.66786 Beta virt. eigenvalues -- 2.71904 2.74135 2.75420 2.76303 2.78198 Beta virt. eigenvalues -- 2.81273 2.82257 2.85670 2.88639 2.91381 Beta virt. eigenvalues -- 2.92621 2.95520 2.97582 3.00050 3.03939 Beta virt. eigenvalues -- 3.06418 3.07429 3.10978 3.13349 3.14486 Beta virt. eigenvalues -- 3.15874 3.17296 3.19499 3.22309 3.23382 Beta virt. eigenvalues -- 3.25332 3.27191 3.28062 3.30322 3.32670 Beta virt. eigenvalues -- 3.33991 3.34636 3.35964 3.37635 3.38546 Beta virt. eigenvalues -- 3.39300 3.41095 3.42647 3.43108 3.44226 Beta virt. eigenvalues -- 3.45138 3.45809 3.47134 3.48719 3.49439 Beta virt. eigenvalues -- 3.50687 3.51616 3.52761 3.53027 3.55517 Beta virt. eigenvalues -- 3.55968 3.56446 3.57601 3.58209 3.59507 Beta virt. eigenvalues -- 3.61243 3.61855 3.62357 3.62816 3.64146 Beta virt. eigenvalues -- 3.65679 3.67483 3.67962 3.69762 3.70633 Beta virt. eigenvalues -- 3.71223 3.72475 3.74194 3.75305 3.76323 Beta virt. eigenvalues -- 3.76611 3.77919 3.80121 3.80447 3.80931 Beta virt. eigenvalues -- 3.82146 3.82290 3.83372 3.85255 3.86520 Beta virt. eigenvalues -- 3.87636 3.88280 3.90195 3.91719 3.92147 Beta virt. eigenvalues -- 3.93343 3.94418 3.95944 3.96948 3.98350 Beta virt. eigenvalues -- 3.98829 3.99844 4.00664 4.01707 4.03323 Beta virt. eigenvalues -- 4.04287 4.06691 4.08012 4.08527 4.10234 Beta virt. eigenvalues -- 4.10622 4.11350 4.12951 4.14429 4.15992 Beta virt. eigenvalues -- 4.17216 4.18561 4.19165 4.19949 4.21594 Beta virt. eigenvalues -- 4.22371 4.22942 4.24187 4.26676 4.28011 Beta virt. eigenvalues -- 4.30535 4.32418 4.32767 4.36352 4.37109 Beta virt. eigenvalues -- 4.39485 4.40614 4.41059 4.42290 4.43731 Beta virt. eigenvalues -- 4.44524 4.45884 4.47407 4.50709 4.51097 Beta virt. eigenvalues -- 4.51936 4.54090 4.54652 4.55422 4.56490 Beta virt. eigenvalues -- 4.58648 4.58690 4.60553 4.60708 4.63273 Beta virt. eigenvalues -- 4.64898 4.65220 4.67397 4.68247 4.69106 Beta virt. eigenvalues -- 4.71193 4.73384 4.73415 4.74142 4.76687 Beta virt. eigenvalues -- 4.76997 4.77991 4.79301 4.82371 4.82961 Beta virt. eigenvalues -- 4.86986 4.87516 4.89382 4.90163 4.92541 Beta virt. eigenvalues -- 4.93494 4.96816 4.96889 4.98837 5.01250 Beta virt. eigenvalues -- 5.02194 5.03451 5.04018 5.06114 5.08132 Beta virt. eigenvalues -- 5.08490 5.10844 5.12144 5.13414 5.15107 Beta virt. eigenvalues -- 5.15408 5.17224 5.18738 5.19971 5.21860 Beta virt. eigenvalues -- 5.22763 5.24655 5.25292 5.26204 5.27095 Beta virt. eigenvalues -- 5.28551 5.30281 5.31715 5.33423 5.35106 Beta virt. eigenvalues -- 5.36911 5.37827 5.39713 5.41339 5.44053 Beta virt. eigenvalues -- 5.45925 5.48347 5.49206 5.52889 5.54305 Beta virt. eigenvalues -- 5.57016 5.58344 5.58905 5.63130 5.64304 Beta virt. eigenvalues -- 5.65495 5.73869 5.75264 5.80969 5.82090 Beta virt. eigenvalues -- 5.85636 5.87578 5.89251 5.91438 5.93859 Beta virt. eigenvalues -- 5.94615 5.98440 5.99956 6.00933 6.04171 Beta virt. eigenvalues -- 6.05357 6.09320 6.11228 6.22005 6.32755 Beta virt. eigenvalues -- 6.36297 6.37297 6.38705 6.47246 6.51366 Beta virt. eigenvalues -- 6.53263 6.54500 6.57894 6.60452 6.65021 Beta virt. eigenvalues -- 6.68289 6.71976 6.72630 6.74100 6.78747 Beta virt. eigenvalues -- 6.84489 6.89098 6.92371 6.98179 6.98617 Beta virt. eigenvalues -- 7.00159 7.11074 7.13772 7.20358 7.28538 Beta virt. eigenvalues -- 7.39161 7.52655 7.57868 7.73544 7.87221 Beta virt. eigenvalues -- 8.15845 8.37618 15.19157 15.65551 16.26420 Beta virt. eigenvalues -- 16.92238 17.42398 17.84814 18.60980 19.52819 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.383676 0.462462 0.011462 -0.015356 -0.079840 -0.047292 2 C 0.462462 7.125021 0.450333 0.440763 -0.598162 0.124770 3 H 0.011462 0.450333 0.380978 -0.004940 0.005344 -0.021171 4 H -0.015356 0.440763 -0.004940 0.418872 -0.043077 0.006242 5 C -0.079840 -0.598162 0.005344 -0.043077 6.034430 -0.121962 6 C -0.047292 0.124770 -0.021171 0.006242 -0.121962 6.057017 7 H -0.002327 -0.034840 -0.004869 -0.000520 -0.036209 0.326882 8 H -0.025099 -0.092664 -0.007485 -0.002384 -0.071780 0.441744 9 C 0.007458 -0.037304 0.004658 -0.004033 0.139319 -0.212622 10 H 0.000267 -0.000578 0.001748 -0.000130 0.005738 -0.013273 11 C 0.000714 -0.002153 -0.000601 0.000858 -0.035881 -0.008262 12 H -0.000017 -0.000616 0.000120 0.000067 -0.003062 -0.008645 13 H 0.000173 0.000772 0.000013 0.000079 -0.004643 -0.006621 14 H 0.000013 0.000673 -0.000060 0.000035 -0.001040 0.006950 15 C 0.007820 -0.184033 -0.019647 -0.035545 -0.646768 -0.105744 16 H -0.003559 -0.030425 -0.005760 0.001427 -0.055115 -0.001041 17 H 0.002615 0.018318 0.002574 -0.002528 -0.082861 -0.060521 18 H -0.000487 -0.057495 -0.006383 -0.015850 -0.092428 -0.003014 19 O 0.001986 0.032348 -0.012814 -0.000079 -0.513584 0.087118 20 O 0.013957 -0.037762 -0.004620 -0.003937 -0.056823 -0.105289 21 H 0.001031 -0.004165 0.000687 -0.001188 0.022874 0.015481 7 8 9 10 11 12 1 H -0.002327 -0.025099 0.007458 0.000267 0.000714 -0.000017 2 C -0.034840 -0.092664 -0.037304 -0.000578 -0.002153 -0.000616 3 H -0.004869 -0.007485 0.004658 0.001748 -0.000601 0.000120 4 H -0.000520 -0.002384 -0.004033 -0.000130 0.000858 0.000067 5 C -0.036209 -0.071780 0.139319 0.005738 -0.035881 -0.003062 6 C 0.326882 0.441744 -0.212622 -0.013273 -0.008262 -0.008645 7 H 0.559602 -0.015901 -0.093536 -0.003081 0.020609 -0.004953 8 H -0.015901 0.483593 -0.115984 -0.008398 -0.007956 0.000116 9 C -0.093536 -0.115984 6.957923 0.222478 -0.178571 -0.017109 10 H -0.003081 -0.008398 0.222478 0.455135 -0.043580 0.001860 11 C 0.020609 -0.007956 -0.178571 -0.043580 6.103000 0.401989 12 H -0.004953 0.000116 -0.017109 0.001860 0.401989 0.358243 13 H 0.000133 -0.000015 -0.030703 -0.004907 0.407556 0.012181 14 H -0.000265 0.000782 -0.030833 -0.003103 0.400511 -0.006372 15 C 0.029684 0.024726 -0.034266 -0.030764 0.005311 0.002123 16 H 0.005555 0.007570 -0.014112 -0.000648 0.001362 0.000566 17 H 0.005454 -0.003397 -0.011217 0.002455 -0.001084 -0.000334 18 H 0.000127 0.002979 0.023877 -0.002844 -0.001121 0.000005 19 O -0.004256 0.019334 0.024601 0.012021 -0.002798 0.000424 20 O 0.012126 0.005750 0.011368 -0.005007 -0.001914 -0.000221 21 H -0.002032 0.000107 -0.002295 0.000677 0.000589 0.000015 13 14 15 16 17 18 1 H 0.000173 0.000013 0.007820 -0.003559 0.002615 -0.000487 2 C 0.000772 0.000673 -0.184033 -0.030425 0.018318 -0.057495 3 H 0.000013 -0.000060 -0.019647 -0.005760 0.002574 -0.006383 4 H 0.000079 0.000035 -0.035545 0.001427 -0.002528 -0.015850 5 C -0.004643 -0.001040 -0.646768 -0.055115 -0.082861 -0.092428 6 C -0.006621 0.006950 -0.105744 -0.001041 -0.060521 -0.003014 7 H 0.000133 -0.000265 0.029684 0.005555 0.005454 0.000127 8 H -0.000015 0.000782 0.024726 0.007570 -0.003397 0.002979 9 C -0.030703 -0.030833 -0.034266 -0.014112 -0.011217 0.023877 10 H -0.004907 -0.003103 -0.030764 -0.000648 0.002455 -0.002844 11 C 0.407556 0.400511 0.005311 0.001362 -0.001084 -0.001121 12 H 0.012181 -0.006372 0.002123 0.000566 -0.000334 0.000005 13 H 0.349319 -0.002997 0.000170 0.000111 -0.000147 0.000008 14 H -0.002997 0.345821 0.000317 -0.000177 0.000485 -0.000189 15 C 0.000170 0.000317 6.819572 0.450149 0.417220 0.455750 16 H 0.000111 -0.000177 0.450149 0.367920 -0.007931 -0.001737 17 H -0.000147 0.000485 0.417220 -0.007931 0.408985 -0.013155 18 H 0.000008 -0.000189 0.455750 -0.001737 -0.013155 0.432358 19 O -0.000053 0.000061 0.103986 -0.000559 0.036808 0.026678 20 O 0.001228 -0.000442 0.022529 0.003122 -0.003111 -0.000647 21 H -0.000137 0.000076 -0.006603 0.000121 -0.001456 -0.000593 19 20 21 1 H 0.001986 0.013957 0.001031 2 C 0.032348 -0.037762 -0.004165 3 H -0.012814 -0.004620 0.000687 4 H -0.000079 -0.003937 -0.001188 5 C -0.513584 -0.056823 0.022874 6 C 0.087118 -0.105289 0.015481 7 H -0.004256 0.012126 -0.002032 8 H 0.019334 0.005750 0.000107 9 C 0.024601 0.011368 -0.002295 10 H 0.012021 -0.005007 0.000677 11 C -0.002798 -0.001914 0.000589 12 H 0.000424 -0.000221 0.000015 13 H -0.000053 0.001228 -0.000137 14 H 0.000061 -0.000442 0.000076 15 C 0.103986 0.022529 -0.006603 16 H -0.000559 0.003122 0.000121 17 H 0.036808 -0.003111 -0.001456 18 H 0.026678 -0.000647 -0.000593 19 O 8.925261 -0.117506 0.012619 20 O -0.117506 8.462367 0.150209 21 H 0.012619 0.150209 0.657777 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001297 -0.004724 -0.000676 0.002329 0.004269 -0.000885 2 C -0.004724 0.010208 -0.001126 0.004056 -0.002887 -0.000088 3 H -0.000676 -0.001126 -0.000382 0.000531 0.001513 -0.001080 4 H 0.002329 0.004056 0.000531 -0.005985 -0.003808 0.001872 5 C 0.004269 -0.002887 0.001513 -0.003808 0.029767 -0.009047 6 C -0.000885 -0.000088 -0.001080 0.001872 -0.009047 -0.052981 7 H -0.001599 -0.000144 -0.000654 0.000876 -0.007910 0.018118 8 H 0.002268 0.000275 0.000747 -0.000802 -0.004194 0.014502 9 C -0.000134 -0.007014 0.000004 0.000029 0.029675 -0.061578 10 H -0.000069 -0.001193 -0.000104 0.000015 0.005488 0.010119 11 C 0.000164 0.001000 0.000100 -0.000177 -0.000064 0.028880 12 H 0.000001 -0.000105 -0.000032 -0.000012 0.000907 0.004542 13 H -0.000010 0.000052 0.000053 -0.000017 -0.000452 0.002415 14 H 0.000033 0.000089 -0.000018 -0.000006 -0.000294 0.001466 15 C -0.001055 0.001849 0.000104 0.000968 -0.016491 0.010022 16 H 0.000224 0.001342 0.000394 -0.000521 -0.001544 0.000551 17 H -0.000139 0.000861 0.000027 -0.000372 -0.002515 0.003635 18 H 0.000347 -0.002599 0.000145 0.000395 0.003698 -0.006594 19 O -0.000302 -0.000091 -0.000059 0.000736 -0.002442 0.001361 20 O 0.000342 -0.000287 -0.000078 -0.000019 0.000223 0.000958 21 H -0.000094 -0.000224 0.000055 -0.000140 0.000161 0.000251 7 8 9 10 11 12 1 H -0.001599 0.002268 -0.000134 -0.000069 0.000164 0.000001 2 C -0.000144 0.000275 -0.007014 -0.001193 0.001000 -0.000105 3 H -0.000654 0.000747 0.000004 -0.000104 0.000100 -0.000032 4 H 0.000876 -0.000802 0.000029 0.000015 -0.000177 -0.000012 5 C -0.007910 -0.004194 0.029675 0.005488 -0.000064 0.000907 6 C 0.018118 0.014502 -0.061578 0.010119 0.028880 0.004542 7 H 0.039065 -0.004030 -0.055067 0.002081 0.003046 0.000563 8 H -0.004030 0.029414 0.029725 0.000930 0.001856 0.000976 9 C -0.055067 0.029725 1.351536 -0.068751 -0.092198 -0.017670 10 H 0.002081 0.000930 -0.068751 -0.068625 0.012043 0.000300 11 C 0.003046 0.001856 -0.092198 0.012043 -0.054832 0.004339 12 H 0.000563 0.000976 -0.017670 0.000300 0.004339 0.007185 13 H -0.001081 -0.000093 -0.009668 0.000811 0.019882 -0.000322 14 H 0.000846 -0.000499 -0.001874 -0.000367 0.002592 0.002901 15 C 0.007856 -0.000731 -0.027597 -0.005163 -0.000209 -0.000397 16 H -0.000247 -0.000299 0.002203 0.000108 -0.000617 -0.000058 17 H 0.001978 -0.000654 -0.011699 -0.001354 0.000390 0.000036 18 H -0.002221 0.000585 0.013052 0.000268 -0.000734 0.000004 19 O -0.000135 0.000405 -0.002384 0.001943 0.000331 0.000057 20 O 0.000242 -0.000733 -0.001680 -0.000785 -0.000513 -0.000037 21 H -0.000110 0.000033 0.000047 0.000095 0.000025 0.000006 13 14 15 16 17 18 1 H -0.000010 0.000033 -0.001055 0.000224 -0.000139 0.000347 2 C 0.000052 0.000089 0.001849 0.001342 0.000861 -0.002599 3 H 0.000053 -0.000018 0.000104 0.000394 0.000027 0.000145 4 H -0.000017 -0.000006 0.000968 -0.000521 -0.000372 0.000395 5 C -0.000452 -0.000294 -0.016491 -0.001544 -0.002515 0.003698 6 C 0.002415 0.001466 0.010022 0.000551 0.003635 -0.006594 7 H -0.001081 0.000846 0.007856 -0.000247 0.001978 -0.002221 8 H -0.000093 -0.000499 -0.000731 -0.000299 -0.000654 0.000585 9 C -0.009668 -0.001874 -0.027597 0.002203 -0.011699 0.013052 10 H 0.000811 -0.000367 -0.005163 0.000108 -0.001354 0.000268 11 C 0.019882 0.002592 -0.000209 -0.000617 0.000390 -0.000734 12 H -0.000322 0.002901 -0.000397 -0.000058 0.000036 0.000004 13 H 0.037939 -0.004857 -0.000510 0.000029 -0.000425 0.000064 14 H -0.004857 0.008167 0.000904 -0.000078 0.000542 -0.000095 15 C -0.000510 0.000904 0.052304 0.001455 0.007151 -0.015397 16 H 0.000029 -0.000078 0.001455 -0.000671 -0.000430 -0.001569 17 H -0.000425 0.000542 0.007151 -0.000430 -0.003395 -0.004012 18 H 0.000064 -0.000095 -0.015397 -0.001569 -0.004012 0.016136 19 O -0.000017 -0.000052 -0.000981 0.000062 -0.000764 0.000084 20 O -0.000001 0.000003 0.000159 0.000054 -0.000104 0.000046 21 H 0.000015 -0.000014 -0.000385 -0.000005 -0.000079 0.000104 19 20 21 1 H -0.000302 0.000342 -0.000094 2 C -0.000091 -0.000287 -0.000224 3 H -0.000059 -0.000078 0.000055 4 H 0.000736 -0.000019 -0.000140 5 C -0.002442 0.000223 0.000161 6 C 0.001361 0.000958 0.000251 7 H -0.000135 0.000242 -0.000110 8 H 0.000405 -0.000733 0.000033 9 C -0.002384 -0.001680 0.000047 10 H 0.001943 -0.000785 0.000095 11 C 0.000331 -0.000513 0.000025 12 H 0.000057 -0.000037 0.000006 13 H -0.000017 -0.000001 0.000015 14 H -0.000052 0.000003 -0.000014 15 C -0.000981 0.000159 -0.000385 16 H 0.000062 0.000054 -0.000005 17 H -0.000764 -0.000104 -0.000079 18 H 0.000084 0.000046 0.000104 19 O -0.000181 0.000216 -0.000053 20 O 0.000216 0.000386 0.001577 21 H -0.000053 0.001577 -0.001329 Mulliken charges and spin densities: 1 2 1 H 0.280343 -0.001009 2 C -1.575263 -0.000751 3 H 0.230436 -0.000535 4 H 0.261224 -0.000052 5 C 2.235529 0.024054 6 C -0.350747 -0.033561 7 H 0.242616 0.001474 8 H 0.364360 0.069681 9 C -0.609097 1.068960 10 H 0.413935 -0.112208 11 C -1.058577 -0.074695 12 H 0.263620 0.003183 13 H 0.278480 0.043808 14 H 0.289751 0.009388 15 C -1.275988 0.013857 16 H 0.283160 0.000384 17 H 0.292827 -0.011321 18 H 0.254160 0.001706 19 O -0.631596 -0.002266 20 O -0.345378 -0.000030 21 H 0.156204 -0.000066 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.803261 -0.002346 5 C 2.235529 0.024054 6 C 0.256229 0.037593 9 C -0.195162 0.956751 11 C -0.226726 -0.018316 15 C -0.445840 0.004625 19 O -0.631596 -0.002266 20 O -0.189173 -0.000096 Electronic spatial extent (au): = 1202.1455 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8814 Y= -0.8447 Z= 0.9679 Tot= 1.5579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.2300 YY= -50.3407 ZZ= -52.1309 XY= -2.0966 XZ= -0.4211 YZ= 0.1242 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3372 YY= -0.7735 ZZ= -2.5637 XY= -2.0966 XZ= -0.4211 YZ= 0.1242 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.5581 YYY= 11.0171 ZZZ= -3.0918 XYY= -12.5479 XXY= 15.3581 XXZ= -2.6565 XZZ= -1.4155 YZZ= 2.7530 YYZ= 0.5092 XYZ= -1.2336 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -942.6444 YYYY= -378.4882 ZZZZ= -248.6575 XXXY= -40.5169 XXXZ= 4.2452 YYYX= -37.2610 YYYZ= -6.3943 ZZZX= 0.4502 ZZZY= -1.5324 XXYY= -200.7314 XXZZ= -204.9327 YYZZ= -103.7117 XXYZ= -2.5878 YYXZ= 5.8732 ZZXY= -2.1450 N-N= 4.089539314273D+02 E-N=-1.720441149347D+03 KE= 3.841658769125D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.04028 0.01437 0.01344 2 C(13) -0.00129 -1.44593 -0.51595 -0.48231 3 H(1) 0.00004 0.16791 0.05992 0.05601 4 H(1) -0.00007 -0.31193 -0.11130 -0.10405 5 C(13) 0.00968 10.88338 3.88346 3.63030 6 C(13) -0.02626 -29.52440 -10.53504 -9.84828 7 H(1) 0.00726 32.45098 11.57932 10.82448 8 H(1) 0.02606 116.48524 41.56483 38.85529 9 C(13) 0.04886 54.92870 19.59992 18.32224 10 H(1) -0.01241 -55.46974 -19.79298 -18.50271 11 C(13) -0.02641 -29.69475 -10.59582 -9.90510 12 H(1) 0.01036 46.31127 16.52501 15.44778 13 H(1) 0.02832 126.56968 45.16321 42.21910 14 H(1) 0.00392 17.51575 6.25006 5.84263 15 C(13) 0.00120 1.34782 0.48094 0.44959 16 H(1) -0.00003 -0.13053 -0.04658 -0.04354 17 H(1) 0.00054 2.41420 0.86145 0.80529 18 H(1) -0.00001 -0.04217 -0.01505 -0.01407 19 O(17) -0.00024 0.14552 0.05193 0.04854 20 O(17) 0.00011 -0.06714 -0.02396 -0.02239 21 H(1) -0.00002 -0.10165 -0.03627 -0.03391 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003227 -0.002130 -0.001098 2 Atom 0.002979 -0.001425 -0.001554 3 Atom 0.001550 -0.000920 -0.000629 4 Atom 0.002421 -0.001211 -0.001210 5 Atom 0.021756 -0.012757 -0.008999 6 Atom 0.003359 -0.005229 0.001870 7 Atom -0.004747 -0.002489 0.007235 8 Atom 0.000569 -0.006319 0.005750 9 Atom -0.558047 0.748528 -0.190482 10 Atom -0.065258 0.020914 0.044344 11 Atom 0.010128 -0.004065 -0.006063 12 Atom 0.007023 -0.005141 -0.001883 13 Atom 0.007659 -0.005465 -0.002193 14 Atom 0.016595 -0.007420 -0.009175 15 Atom 0.007238 -0.006543 -0.000695 16 Atom 0.000828 0.002742 -0.003570 17 Atom 0.004913 -0.002885 -0.002028 18 Atom 0.002951 -0.001566 -0.001385 19 Atom 0.010955 -0.004835 -0.006120 20 Atom 0.002017 -0.003162 0.001145 21 Atom 0.002439 -0.000786 -0.001653 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000464 -0.002231 0.000204 2 Atom 0.000616 -0.001977 0.000670 3 Atom 0.001892 -0.002038 -0.000950 4 Atom 0.000792 -0.000712 0.000074 5 Atom 0.002373 0.005023 -0.000289 6 Atom -0.000466 -0.016181 0.003636 7 Atom 0.006256 -0.007786 -0.009756 8 Atom -0.000398 -0.011423 0.004193 9 Atom 0.006071 0.004119 0.687446 10 Atom -0.016097 0.029000 -0.029377 11 Atom 0.002065 0.010330 0.006273 12 Atom -0.008565 0.009301 -0.005076 13 Atom 0.004810 0.009233 0.004732 14 Atom 0.001216 -0.004005 -0.000035 15 Atom 0.006770 -0.005868 0.000540 16 Atom 0.005130 -0.000086 -0.000372 17 Atom 0.009460 0.006297 0.005580 18 Atom 0.002553 0.001648 0.000986 19 Atom -0.002108 0.000752 0.000621 20 Atom -0.003724 0.000236 0.001237 21 Atom -0.002048 0.000154 -0.000059 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0025 -1.316 -0.470 -0.439 -0.2915 0.7551 -0.5872 1 H(1) Bbb -0.0017 -0.920 -0.328 -0.307 0.2593 0.6533 0.7113 Bcc 0.0042 2.236 0.798 0.746 0.9207 0.0551 -0.3863 Baa -0.0028 -0.378 -0.135 -0.126 0.3245 -0.5238 0.7876 2 C(13) Bbb -0.0009 -0.125 -0.044 -0.042 0.1255 0.8492 0.5130 Bcc 0.0037 0.502 0.179 0.168 0.9375 0.0676 -0.3413 Baa -0.0020 -1.073 -0.383 -0.358 -0.6023 0.6766 -0.4237 3 H(1) Bbb -0.0017 -0.918 -0.328 -0.306 0.1345 0.6092 0.7815 Bcc 0.0037 1.991 0.710 0.664 0.7869 0.4136 -0.4579 Baa -0.0016 -0.837 -0.299 -0.279 -0.2578 0.7074 -0.6581 4 H(1) Bbb -0.0011 -0.607 -0.216 -0.202 -0.0047 0.6802 0.7330 Bcc 0.0027 1.443 0.515 0.481 0.9662 0.1921 -0.1721 Baa -0.0130 -1.750 -0.624 -0.584 -0.0936 0.9780 0.1862 5 C(13) Bbb -0.0097 -1.297 -0.463 -0.433 -0.1401 -0.1981 0.9701 Bcc 0.0227 3.047 1.087 1.016 0.9857 0.0647 0.1556 Baa -0.0142 -1.905 -0.680 -0.635 0.6515 -0.2558 0.7142 6 C(13) Bbb -0.0050 -0.665 -0.237 -0.222 0.2604 0.9596 0.1061 Bcc 0.0191 2.569 0.917 0.857 0.7125 -0.1168 -0.6919 Baa -0.0100 -5.330 -1.902 -1.778 0.7296 -0.6815 -0.0562 7 H(1) Bbb -0.0077 -4.097 -1.462 -1.367 0.5508 0.5370 0.6389 Bcc 0.0177 9.427 3.364 3.145 -0.4052 -0.4971 0.7672 Baa -0.0101 -5.415 -1.932 -1.806 0.5907 -0.5670 0.5740 8 H(1) Bbb -0.0053 -2.828 -1.009 -0.943 0.5353 0.8077 0.2470 Bcc 0.0154 8.243 2.941 2.750 -0.6037 0.1614 0.7807 Baa -0.5582 -74.907 -26.729 -24.986 0.9859 0.0743 -0.1499 9 C(13) Bbb -0.5533 -74.250 -26.494 -24.767 0.1672 -0.4610 0.8715 Bcc 1.1115 149.157 53.223 49.753 0.0044 0.8843 0.4669 Baa -0.0733 -39.114 -13.957 -13.047 0.9716 0.0990 -0.2148 10 H(1) Bbb 0.0011 0.590 0.211 0.197 0.0352 0.8374 0.5454 Bcc 0.0722 38.524 13.746 12.850 0.2339 -0.5375 0.8102 Baa -0.0136 -1.829 -0.653 -0.610 -0.3169 -0.4713 0.8231 11 C(13) Bbb -0.0026 -0.350 -0.125 -0.117 -0.4065 0.8516 0.3311 Bcc 0.0162 2.180 0.778 0.727 0.8569 0.2296 0.4614 Baa -0.0096 -5.116 -1.826 -1.707 0.4102 0.9063 0.1019 12 H(1) Bbb -0.0077 -4.113 -1.468 -1.372 -0.4795 0.1193 0.8694 Bcc 0.0173 9.229 3.293 3.079 0.7758 -0.4055 0.4835 Baa -0.0092 -4.884 -1.743 -1.629 -0.2107 -0.6556 0.7251 13 H(1) Bbb -0.0061 -3.270 -1.167 -1.091 -0.5526 0.6917 0.4649 Bcc 0.0153 8.154 2.909 2.720 0.8064 0.3028 0.5080 Baa -0.0098 -5.225 -1.864 -1.743 0.1526 -0.0637 0.9862 14 H(1) Bbb -0.0075 -3.986 -1.422 -1.329 -0.0387 0.9968 0.0703 Bcc 0.0173 9.210 3.286 3.072 0.9875 0.0489 -0.1497 Baa -0.0102 -1.371 -0.489 -0.457 -0.4334 0.8444 -0.3149 15 C(13) Bbb -0.0020 -0.264 -0.094 -0.088 0.2288 0.4411 0.8678 Bcc 0.0122 1.635 0.584 0.545 0.8717 0.3040 -0.3844 Baa -0.0037 -1.971 -0.703 -0.657 -0.4063 0.3722 0.8345 16 H(1) Bbb -0.0033 -1.772 -0.632 -0.591 0.6539 -0.5195 0.5501 Bcc 0.0070 3.742 1.335 1.248 0.6383 0.7692 -0.0323 Baa -0.0095 -5.084 -1.814 -1.696 -0.4464 0.8557 -0.2619 17 H(1) Bbb -0.0057 -3.067 -1.094 -1.023 -0.5078 -0.0012 0.8615 Bcc 0.0153 8.150 2.908 2.719 0.7368 0.5175 0.4350 Baa -0.0028 -1.480 -0.528 -0.494 -0.3334 0.9090 -0.2500 18 H(1) Bbb -0.0019 -1.027 -0.367 -0.343 -0.3722 0.1167 0.9208 Bcc 0.0047 2.508 0.895 0.836 0.8662 0.4001 0.2994 Baa -0.0065 0.471 0.168 0.157 -0.0922 -0.4464 0.8900 19 O(17) Bbb -0.0047 0.344 0.123 0.115 0.0971 0.8856 0.4543 Bcc 0.0113 -0.815 -0.291 -0.272 0.9910 -0.1284 0.0383 Baa -0.0053 0.386 0.138 0.129 0.4489 0.8746 -0.1833 20 O(17) Bbb 0.0013 -0.096 -0.034 -0.032 0.2035 0.0997 0.9740 Bcc 0.0040 -0.290 -0.104 -0.097 0.8701 -0.4746 -0.1332 Baa -0.0018 -0.950 -0.339 -0.317 0.4370 0.8921 -0.1150 21 H(1) Bbb -0.0017 -0.884 -0.315 -0.295 0.0213 0.1175 0.9928 Bcc 0.0034 1.834 0.655 0.612 0.8992 -0.4364 0.0323 --------------------------------------------------------------------------------- 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 -0.000693843 0.002571872 -0.002591733 2 6 -0.000747730 -0.000028031 -0.000565007 3 1 0.000269512 -0.002999127 -0.002490085 4 1 -0.003758134 -0.000754168 0.001142744 5 6 0.000805506 -0.003405676 -0.003607588 6 6 0.000666747 0.000521678 -0.000183503 7 1 0.001026566 -0.002732701 -0.002370386 8 1 -0.000572569 0.002702361 -0.002831530 9 6 0.000267754 -0.000939923 0.001881507 10 1 -0.000581845 0.002267412 0.002791255 11 6 0.000046315 0.000057469 0.000288027 12 1 0.001465727 -0.003312477 -0.001963200 13 1 0.001938194 0.003078422 -0.002852292 14 1 0.003065967 0.000286712 0.003047300 15 6 -0.000227811 -0.000416519 0.001544619 16 1 0.001036963 -0.003467862 -0.001439181 17 1 0.002035837 -0.000086926 0.002855084 18 1 -0.003232105 -0.001096157 0.001937075 19 8 -0.001307583 -0.007911475 0.013897473 20 8 0.009794517 0.012393446 -0.010222554 21 1 -0.011297985 0.003271672 0.001731976 ------------------------------------------------------------------- Cartesian Forces: Max 0.013897473 RMS 0.003934046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017838096 RMS 0.003224954 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 0.00320 0.00336 0.00479 0.00835 Eigenvalues --- 0.00851 0.00990 0.00996 0.03780 0.04090 Eigenvalues --- 0.05402 0.05507 0.05523 0.05624 0.05692 Eigenvalues --- 0.05700 0.06952 0.07076 0.07143 0.09806 Eigenvalues --- 0.13165 0.15314 0.15877 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16818 0.21956 Eigenvalues --- 0.22116 0.25000 0.27986 0.29081 0.29191 Eigenvalues --- 0.32930 0.32948 0.33062 0.33090 0.33551 Eigenvalues --- 0.33678 0.34085 0.34093 0.34107 0.34147 Eigenvalues --- 0.34198 0.34304 0.34374 0.35113 0.36760 Eigenvalues --- 0.37907 0.52651 RFO step: Lambda=-3.05152022D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03902207 RMS(Int)= 0.00165995 Iteration 2 RMS(Cart)= 0.00156027 RMS(Int)= 0.00000687 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000684 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06820 -0.00366 0.00000 -0.01059 -0.01059 2.05761 R2 2.07150 -0.00384 0.00000 -0.01116 -0.01116 2.06035 R3 2.07187 -0.00395 0.00000 -0.01150 -0.01150 2.06037 R4 2.89606 -0.00678 0.00000 -0.02298 -0.02298 2.87308 R5 2.92170 -0.00779 0.00000 -0.02753 -0.02753 2.89417 R6 2.89835 -0.00701 0.00000 -0.02384 -0.02384 2.87451 R7 2.74501 -0.00984 0.00000 -0.02575 -0.02575 2.71925 R8 2.08095 -0.00374 0.00000 -0.01105 -0.01105 2.06990 R9 2.08894 -0.00394 0.00000 -0.01179 -0.01179 2.07715 R10 2.82475 -0.00693 0.00000 -0.02085 -0.02085 2.80391 R11 2.05492 -0.00362 0.00000 -0.01021 -0.01021 2.04472 R12 2.82243 -0.00665 0.00000 -0.01993 -0.01993 2.80250 R13 2.07878 -0.00406 0.00000 -0.01195 -0.01195 2.06682 R14 2.09144 -0.00455 0.00000 -0.01367 -0.01367 2.07777 R15 2.07173 -0.00430 0.00000 -0.01251 -0.01251 2.05922 R16 2.07082 -0.00386 0.00000 -0.01120 -0.01120 2.05962 R17 2.06704 -0.00341 0.00000 -0.00984 -0.00984 2.05720 R18 2.06998 -0.00388 0.00000 -0.01124 -0.01124 2.05874 R19 2.76210 -0.01784 0.00000 -0.04813 -0.04813 2.71397 R20 1.83981 -0.01187 0.00000 -0.02241 -0.02241 1.81740 A1 1.88466 0.00070 0.00000 0.00419 0.00418 1.88884 A2 1.89933 0.00061 0.00000 0.00369 0.00368 1.90301 A3 1.93805 -0.00061 0.00000 -0.00385 -0.00386 1.93419 A4 1.88682 0.00070 0.00000 0.00449 0.00449 1.89130 A5 1.92551 -0.00077 0.00000 -0.00466 -0.00467 1.92084 A6 1.92812 -0.00056 0.00000 -0.00337 -0.00338 1.92473 A7 1.93802 -0.00004 0.00000 -0.00260 -0.00260 1.93542 A8 1.93791 0.00042 0.00000 0.00237 0.00235 1.94026 A9 1.92688 -0.00026 0.00000 -0.00031 -0.00032 1.92656 A10 1.95372 -0.00063 0.00000 -0.00502 -0.00502 1.94869 A11 1.92710 0.00017 0.00000 0.00095 0.00096 1.92805 A12 1.77430 0.00037 0.00000 0.00528 0.00528 1.77958 A13 1.88208 0.00049 0.00000 0.00071 0.00070 1.88277 A14 1.87534 0.00072 0.00000 0.00341 0.00340 1.87874 A15 2.01536 -0.00217 0.00000 -0.01125 -0.01126 2.00410 A16 1.83874 -0.00005 0.00000 0.00527 0.00525 1.84400 A17 1.92179 0.00065 0.00000 0.00149 0.00147 1.92326 A18 1.92163 0.00054 0.00000 0.00185 0.00185 1.92348 A19 2.05486 0.00041 0.00000 0.00250 0.00248 2.05734 A20 2.10922 -0.00132 0.00000 -0.00520 -0.00522 2.10400 A21 2.07535 0.00091 0.00000 0.00567 0.00565 2.08101 A22 1.95130 -0.00070 0.00000 -0.00446 -0.00447 1.94683 A23 1.95606 -0.00095 0.00000 -0.00610 -0.00611 1.94995 A24 1.95139 -0.00029 0.00000 -0.00133 -0.00133 1.95006 A25 1.85157 0.00074 0.00000 0.00369 0.00367 1.85524 A26 1.88537 0.00063 0.00000 0.00433 0.00433 1.88970 A27 1.86255 0.00073 0.00000 0.00482 0.00482 1.86737 A28 1.91046 -0.00046 0.00000 -0.00273 -0.00274 1.90772 A29 1.93781 -0.00093 0.00000 -0.00596 -0.00597 1.93185 A30 1.93275 -0.00056 0.00000 -0.00324 -0.00325 1.92950 A31 1.88984 0.00066 0.00000 0.00365 0.00364 1.89348 A32 1.89273 0.00058 0.00000 0.00404 0.00403 1.89676 A33 1.89919 0.00078 0.00000 0.00465 0.00464 1.90383 A34 1.90789 -0.00320 0.00000 -0.01264 -0.01264 1.89525 A35 1.74439 -0.00074 0.00000 -0.00453 -0.00453 1.73985 D1 1.00323 0.00018 0.00000 0.00195 0.00195 1.00518 D2 -3.09432 -0.00036 0.00000 -0.00477 -0.00478 -3.09910 D3 -1.14016 0.00017 0.00000 0.00275 0.00275 -1.13741 D4 -1.08567 0.00019 0.00000 0.00224 0.00224 -1.08343 D5 1.09996 -0.00034 0.00000 -0.00449 -0.00449 1.09547 D6 3.05413 0.00019 0.00000 0.00304 0.00303 3.05716 D7 3.11229 0.00017 0.00000 0.00177 0.00178 3.11407 D8 -0.98527 -0.00037 0.00000 -0.00495 -0.00495 -0.99022 D9 0.96890 0.00016 0.00000 0.00257 0.00257 0.97147 D10 1.05035 0.00032 0.00000 -0.00536 -0.00536 1.04500 D11 -0.92397 -0.00020 0.00000 -0.01343 -0.01343 -0.93739 D12 -3.07566 0.00003 0.00000 -0.01075 -0.01073 -3.08639 D13 -1.12638 0.00026 0.00000 -0.00274 -0.00275 -1.12913 D14 -3.10070 -0.00026 0.00000 -0.01081 -0.01082 -3.11152 D15 1.03079 -0.00003 0.00000 -0.00813 -0.00813 1.02266 D16 -3.08957 0.00008 0.00000 -0.00688 -0.00689 -3.09645 D17 1.21930 -0.00044 0.00000 -0.01495 -0.01496 1.20434 D18 -0.93240 -0.00021 0.00000 -0.01227 -0.01227 -0.94466 D19 -1.10414 0.00007 0.00000 0.00611 0.00612 -1.09802 D20 3.09359 0.00013 0.00000 0.00705 0.00705 3.10064 D21 0.98175 0.00015 0.00000 0.00735 0.00736 0.98911 D22 1.07266 -0.00013 0.00000 0.00073 0.00074 1.07340 D23 -1.01280 -0.00007 0.00000 0.00167 0.00167 -1.01113 D24 -3.12464 -0.00005 0.00000 0.00198 0.00198 -3.12266 D25 3.12945 -0.00001 0.00000 0.00258 0.00258 3.13203 D26 1.04399 0.00005 0.00000 0.00352 0.00351 1.04751 D27 -1.06785 0.00007 0.00000 0.00383 0.00382 -1.06403 D28 1.11112 -0.00013 0.00000 0.00502 0.00502 1.11614 D29 -1.03864 -0.00001 0.00000 0.00788 0.00788 -1.03076 D30 -3.11451 0.00044 0.00000 0.01041 0.01040 -3.10410 D31 0.62928 -0.00004 0.00000 -0.00719 -0.00719 0.62209 D32 -2.82915 0.00013 0.00000 0.00430 0.00429 -2.82485 D33 2.76542 -0.00047 0.00000 -0.01333 -0.01332 2.75209 D34 -0.69301 -0.00030 0.00000 -0.00184 -0.00184 -0.69485 D35 -1.49779 0.00016 0.00000 -0.00499 -0.00498 -1.50277 D36 1.32697 0.00033 0.00000 0.00650 0.00650 1.33347 D37 0.82606 -0.00014 0.00000 -0.00670 -0.00670 0.81936 D38 -1.25026 0.00005 0.00000 -0.00419 -0.00420 -1.25446 D39 2.94250 -0.00003 0.00000 -0.00523 -0.00523 2.93727 D40 -2.63601 -0.00005 0.00000 0.00433 0.00434 -2.63168 D41 1.57085 0.00013 0.00000 0.00683 0.00683 1.57769 D42 -0.51957 0.00005 0.00000 0.00580 0.00580 -0.51377 D43 -2.06870 0.00106 0.00000 0.13488 0.13488 -1.93382 Item Value Threshold Converged? Maximum Force 0.017838 0.000450 NO RMS Force 0.003225 0.000300 NO Maximum Displacement 0.198029 0.001800 NO RMS Displacement 0.039086 0.001200 NO Predicted change in Energy=-1.569466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.855840 -0.209204 1.749607 2 6 0 1.774905 0.650899 1.086850 3 1 0 1.521134 1.523177 1.689725 4 1 0 2.741769 0.828718 0.615351 5 6 0 0.707454 0.419618 0.029223 6 6 0 -0.649595 0.129603 0.677212 7 1 0 -0.920499 0.994887 1.291766 8 1 0 -0.511354 -0.702820 1.381595 9 6 0 -1.741736 -0.182757 -0.277362 10 1 0 -1.490439 -0.744120 -1.167577 11 6 0 -3.160620 -0.090119 0.143979 12 1 0 -3.360433 0.842162 0.679835 13 1 0 -3.435722 -0.904864 0.829125 14 1 0 -3.838745 -0.147083 -0.707097 15 6 0 0.628866 1.591521 -0.937365 16 1 0 0.332286 2.488103 -0.393237 17 1 0 -0.108505 1.399870 -1.714963 18 1 0 1.598076 1.769894 -1.401790 19 8 0 1.090309 -0.660084 -0.841577 20 8 0 1.158100 -1.869061 -0.069328 21 1 0 2.108455 -2.015985 -0.081838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088841 0.000000 3 H 1.765435 1.090288 0.000000 4 H 1.774455 1.090302 1.768192 0.000000 5 C 2.161927 1.520367 2.153412 2.156234 0.000000 6 C 2.746275 2.513514 2.771154 3.463227 1.531530 7 H 3.060639 2.724980 2.529630 3.727916 2.138967 8 H 2.445955 2.673277 3.030019 3.676350 2.138755 9 C 4.129389 3.863006 4.174441 4.682076 2.540745 10 H 4.471430 4.206066 4.730156 4.854301 2.759955 11 C 5.268500 5.079126 5.187569 5.992049 3.903204 12 H 5.427641 5.154991 5.031237 6.102557 4.141201 13 H 5.415889 5.444029 5.586272 6.419689 4.422670 14 H 6.202221 5.947107 6.104328 6.782641 4.640177 15 C 3.459465 2.509108 2.775322 2.730779 1.521126 16 H 3.766757 2.765343 2.585182 3.094578 2.144260 17 H 4.295465 3.458085 3.776616 3.725674 2.160757 18 H 3.730225 2.734364 3.102298 2.502539 2.159687 19 O 2.739263 2.430263 3.370419 2.658287 1.438967 20 O 2.559392 2.840315 3.838403 3.202312 2.334704 21 H 2.585046 2.930760 4.001131 2.996580 2.811992 6 7 8 9 10 6 C 0.000000 7 H 1.095345 0.000000 8 H 1.099178 1.748621 0.000000 9 C 1.483763 2.126838 2.129893 0.000000 10 H 2.207637 3.065509 2.731042 1.082017 0.000000 11 C 2.576405 2.740948 2.987592 1.483018 2.222027 12 H 2.802925 2.520131 3.316125 2.141696 3.070195 13 H 2.975853 3.185818 2.982947 2.148335 2.792273 14 H 3.487627 3.716949 3.967746 2.140885 2.466381 15 C 2.525574 2.779483 3.455673 3.033714 3.162225 16 H 2.769923 2.576509 3.747499 3.383561 3.790672 17 H 2.762039 3.140663 3.764607 2.690511 2.608843 18 H 3.473446 3.768169 4.279163 4.028837 3.989241 19 O 2.440818 3.366516 2.740373 2.926885 2.602614 20 O 2.796380 3.791483 2.500474 3.360945 3.080001 21 H 3.575828 4.486279 3.275583 4.268832 3.968439 11 12 13 14 15 11 C 0.000000 12 H 1.093716 0.000000 13 H 1.099507 1.755009 0.000000 14 H 1.089692 1.769454 1.759727 0.000000 15 C 4.284556 4.369368 5.086580 4.799511 0.000000 16 H 4.374497 4.182915 5.215772 4.943704 1.089905 17 H 3.871839 4.076901 4.780644 4.162156 1.088626 18 H 5.338000 5.457165 6.121310 5.806584 1.089438 19 O 4.400748 4.937665 4.830747 4.957502 2.300398 20 O 4.675626 5.322510 4.779131 5.323572 3.606827 21 H 5.614545 6.217547 5.727333 6.265216 3.991893 16 17 18 19 20 16 H 0.000000 17 H 1.767911 0.000000 18 H 1.770657 1.774096 0.000000 19 O 3.269050 2.538379 2.544889 0.000000 20 O 4.446544 3.872766 3.900131 1.436172 0.000000 21 H 4.851654 4.387491 4.041737 1.858034 0.961726 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 -1.862425 0.216868 1.747172 2 6 0 -1.777267 -0.648242 1.091498 3 1 0 -1.521642 -1.514771 1.701835 4 1 0 -2.742614 -0.833183 0.619629 5 6 0 -0.708607 -0.421767 0.034052 6 6 0 0.646199 -0.121869 0.682237 7 1 0 0.918910 -0.981250 1.304228 8 1 0 0.503752 0.715698 1.379649 9 6 0 1.739074 0.186595 -0.272765 10 1 0 1.487541 0.739922 -1.167931 11 6 0 3.157464 0.102249 0.151969 12 1 0 3.359464 -0.825005 0.695670 13 1 0 3.428454 0.923413 0.831063 14 1 0 3.837008 0.154725 -0.698263 15 6 0 -0.624143 -1.601112 -0.922942 16 1 0 -0.325515 -2.492266 -0.371074 17 1 0 0.114043 -1.413159 -1.700669 18 1 0 -1.591847 -1.786557 -1.387737 19 8 0 -1.093518 0.649580 -0.846109 20 8 0 -1.166942 1.864475 -0.083725 21 1 0 -2.117772 2.008006 -0.099199 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7507494 1.3538972 1.1606402 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 413.3541915040 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 = 413.3412831320 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.63D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p11-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004514 0.001542 -0.001090 Ang= 0.56 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) = -386.795353469 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000022231 0.000255978 0.000449521 2 6 0.000642268 0.000570723 0.000377298 3 1 0.000256968 -0.000241080 0.000089197 4 1 0.000256009 0.000146638 0.000150691 5 6 0.000345990 0.000001819 -0.003241003 6 6 -0.000466040 0.000324538 0.000359933 7 1 -0.000114974 -0.000093245 0.000016773 8 1 -0.000348832 0.000209208 0.000104611 9 6 -0.000460617 -0.000573508 0.000361672 10 1 0.000047328 0.000217793 -0.000108744 11 6 -0.000442973 0.000040318 -0.000410045 12 1 0.000000737 -0.000010660 0.000028905 13 1 -0.000029397 0.000024731 0.000064925 14 1 -0.000200657 -0.000021391 0.000166440 15 6 -0.000155764 0.001239701 0.000589925 16 1 0.000053901 0.000197886 -0.000357783 17 1 0.000078713 0.000108912 -0.000000889 18 1 -0.000020302 0.000138763 -0.000152867 19 8 -0.001919436 -0.003893172 0.005680082 20 8 0.003029685 0.003642726 -0.005528033 21 1 -0.000574838 -0.002286678 0.001359391 ------------------------------------------------------------------- Cartesian Forces: Max 0.005680082 RMS 0.001422601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007461780 RMS 0.001041539 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= -1.46D-03 DEPred=-1.57D-03 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 5.0454D-01 5.0783D-01 Trust test= 9.29D-01 RLast= 1.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00320 0.00336 0.00504 0.00835 Eigenvalues --- 0.00851 0.00979 0.00998 0.03851 0.04099 Eigenvalues --- 0.05433 0.05554 0.05563 0.05667 0.05704 Eigenvalues --- 0.05728 0.06908 0.07105 0.07200 0.09699 Eigenvalues --- 0.13091 0.15302 0.15418 0.15888 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16328 0.16776 0.22021 Eigenvalues --- 0.22090 0.23380 0.28307 0.29130 0.30173 Eigenvalues --- 0.32896 0.32998 0.33053 0.33351 0.33601 Eigenvalues --- 0.33784 0.34072 0.34096 0.34133 0.34180 Eigenvalues --- 0.34277 0.34349 0.34789 0.35102 0.36003 Eigenvalues --- 0.40729 0.52713 RFO step: Lambda=-4.41898968D-04 EMin= 2.30692357D-03 Quartic linear search produced a step of -0.05771. Iteration 1 RMS(Cart)= 0.01485907 RMS(Int)= 0.00012707 Iteration 2 RMS(Cart)= 0.00018347 RMS(Int)= 0.00000647 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05761 0.00007 0.00061 -0.00201 -0.00140 2.05622 R2 2.06035 -0.00020 0.00064 -0.00289 -0.00224 2.05810 R3 2.06037 0.00019 0.00066 -0.00188 -0.00122 2.05915 R4 2.87308 0.00168 0.00133 0.00062 0.00194 2.87502 R5 2.89417 0.00201 0.00159 0.00101 0.00260 2.89677 R6 2.87451 0.00125 0.00138 -0.00093 0.00045 2.87496 R7 2.71925 0.00113 0.00149 -0.00256 -0.00107 2.71818 R8 2.06990 -0.00004 0.00064 -0.00241 -0.00177 2.06813 R9 2.07715 -0.00014 0.00068 -0.00284 -0.00216 2.07498 R10 2.80391 0.00080 0.00120 -0.00206 -0.00086 2.80305 R11 2.04472 -0.00001 0.00059 -0.00216 -0.00157 2.04314 R12 2.80250 0.00060 0.00115 -0.00244 -0.00129 2.80121 R13 2.06682 0.00000 0.00069 -0.00248 -0.00179 2.06503 R14 2.07777 0.00003 0.00079 -0.00277 -0.00198 2.07579 R15 2.05922 0.00000 0.00072 -0.00262 -0.00190 2.05732 R16 2.05962 -0.00003 0.00065 -0.00242 -0.00177 2.05785 R17 2.05720 -0.00007 0.00057 -0.00225 -0.00168 2.05552 R18 2.05874 0.00007 0.00065 -0.00215 -0.00150 2.05724 R19 2.71397 -0.00327 0.00278 -0.01840 -0.01562 2.69835 R20 1.81740 -0.00024 0.00129 -0.00509 -0.00379 1.81361 A1 1.88884 -0.00046 -0.00024 -0.00292 -0.00316 1.88568 A2 1.90301 -0.00020 -0.00021 0.00093 0.00071 1.90372 A3 1.93419 0.00041 0.00022 0.00174 0.00196 1.93615 A4 1.89130 -0.00029 -0.00026 -0.00100 -0.00126 1.89004 A5 1.92084 0.00022 0.00027 -0.00039 -0.00012 1.92072 A6 1.92473 0.00028 0.00020 0.00151 0.00171 1.92644 A7 1.93542 0.00020 0.00015 -0.00148 -0.00137 1.93405 A8 1.94026 -0.00045 -0.00014 -0.00548 -0.00563 1.93463 A9 1.92656 -0.00005 0.00002 0.00157 0.00159 1.92816 A10 1.94869 -0.00019 0.00029 -0.00419 -0.00393 1.94476 A11 1.92805 0.00014 -0.00006 0.00493 0.00488 1.93293 A12 1.77958 0.00035 -0.00030 0.00530 0.00501 1.78459 A13 1.88277 -0.00022 -0.00004 -0.00017 -0.00021 1.88256 A14 1.87874 -0.00003 -0.00020 0.00216 0.00197 1.88071 A15 2.00410 0.00102 0.00065 0.00273 0.00337 2.00747 A16 1.84400 0.00001 -0.00030 -0.00140 -0.00170 1.84230 A17 1.92326 -0.00036 -0.00008 -0.00168 -0.00177 1.92149 A18 1.92348 -0.00047 -0.00011 -0.00187 -0.00198 1.92149 A19 2.05734 -0.00015 -0.00014 0.00068 0.00052 2.05786 A20 2.10400 0.00026 0.00030 0.00057 0.00085 2.10485 A21 2.08101 -0.00008 -0.00033 0.00182 0.00148 2.08249 A22 1.94683 -0.00008 0.00026 -0.00154 -0.00128 1.94555 A23 1.94995 -0.00003 0.00035 -0.00163 -0.00127 1.94868 A24 1.95006 0.00039 0.00008 0.00234 0.00242 1.95248 A25 1.85524 -0.00006 -0.00021 -0.00018 -0.00039 1.85485 A26 1.88970 -0.00011 -0.00025 0.00060 0.00035 1.89005 A27 1.86737 -0.00015 -0.00028 0.00041 0.00013 1.86750 A28 1.90772 0.00055 0.00016 0.00299 0.00315 1.91087 A29 1.93185 0.00002 0.00034 -0.00136 -0.00101 1.93083 A30 1.92950 0.00015 0.00019 0.00009 0.00027 1.92978 A31 1.89348 -0.00026 -0.00021 -0.00050 -0.00071 1.89277 A32 1.89676 -0.00031 -0.00023 -0.00060 -0.00084 1.89593 A33 1.90383 -0.00016 -0.00027 -0.00063 -0.00090 1.90294 A34 1.89525 0.00746 0.00073 0.02543 0.02616 1.92141 A35 1.73985 0.00492 0.00026 0.02794 0.02820 1.76805 D1 1.00518 0.00008 -0.00011 -0.00686 -0.00698 0.99821 D2 -3.09910 -0.00036 0.00028 -0.01743 -0.01715 -3.11625 D3 -1.13741 -0.00021 -0.00016 -0.01319 -0.01335 -1.15076 D4 -1.08343 0.00024 -0.00013 -0.00408 -0.00421 -1.08764 D5 1.09547 -0.00019 0.00026 -0.01465 -0.01439 1.08109 D6 3.05716 -0.00005 -0.00018 -0.01041 -0.01059 3.04657 D7 3.11407 0.00028 -0.00010 -0.00355 -0.00365 3.11042 D8 -0.99022 -0.00016 0.00029 -0.01411 -0.01383 -1.00404 D9 0.97147 -0.00001 -0.00015 -0.00988 -0.01002 0.96144 D10 1.04500 -0.00027 0.00031 0.00342 0.00373 1.04873 D11 -0.93739 -0.00016 0.00077 0.00406 0.00484 -0.93256 D12 -3.08639 -0.00021 0.00062 0.00298 0.00360 -3.08280 D13 -1.12913 0.00030 0.00016 0.01476 0.01492 -1.11421 D14 -3.11152 0.00042 0.00062 0.01540 0.01602 -3.09550 D15 1.02266 0.00036 0.00047 0.01432 0.01479 1.03745 D16 -3.09645 -0.00010 0.00040 0.00781 0.00821 -3.08825 D17 1.20434 0.00002 0.00086 0.00845 0.00932 1.21365 D18 -0.94466 -0.00004 0.00071 0.00737 0.00808 -0.93658 D19 -1.09802 0.00006 -0.00035 0.00764 0.00727 -1.09075 D20 3.10064 0.00002 -0.00041 0.00720 0.00678 3.10742 D21 0.98911 0.00011 -0.00042 0.00883 0.00840 0.99751 D22 1.07340 -0.00016 -0.00004 -0.00150 -0.00153 1.07186 D23 -1.01113 -0.00020 -0.00010 -0.00194 -0.00203 -1.01315 D24 -3.12266 -0.00010 -0.00011 -0.00030 -0.00041 -3.12307 D25 3.13203 0.00012 -0.00015 0.00533 0.00519 3.13722 D26 1.04751 0.00008 -0.00020 0.00489 0.00469 1.05220 D27 -1.06403 0.00017 -0.00022 0.00653 0.00631 -1.05772 D28 1.11614 0.00013 -0.00029 -0.00519 -0.00549 1.11065 D29 -1.03076 -0.00020 -0.00045 -0.00777 -0.00821 -1.03897 D30 -3.10410 -0.00023 -0.00060 -0.00799 -0.00859 -3.11270 D31 0.62209 -0.00004 0.00041 -0.00962 -0.00921 0.61289 D32 -2.82485 0.00006 -0.00025 0.00185 0.00160 -2.82325 D33 2.75209 0.00013 0.00077 -0.00918 -0.00842 2.74368 D34 -0.69485 0.00023 0.00011 0.00229 0.00239 -0.69246 D35 -1.50277 -0.00036 0.00029 -0.01299 -0.01269 -1.51546 D36 1.33347 -0.00026 -0.00037 -0.00152 -0.00189 1.33158 D37 0.81936 -0.00010 0.00039 -0.00452 -0.00414 0.81522 D38 -1.25446 0.00004 0.00024 -0.00217 -0.00193 -1.25639 D39 2.93727 -0.00002 0.00030 -0.00319 -0.00289 2.93438 D40 -2.63168 0.00000 -0.00025 0.00690 0.00665 -2.62502 D41 1.57769 0.00014 -0.00039 0.00925 0.00886 1.58654 D42 -0.51377 0.00007 -0.00033 0.00824 0.00790 -0.50587 D43 -1.93382 -0.00027 -0.00778 -0.00968 -0.01746 -1.95129 Item Value Threshold Converged? Maximum Force 0.007462 0.000450 NO RMS Force 0.001042 0.000300 NO Maximum Displacement 0.066209 0.001800 NO RMS Displacement 0.014827 0.001200 NO Predicted change in Energy=-2.281607D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.845002 -0.195409 1.765782 2 6 0 1.771379 0.655301 1.091364 3 1 0 1.518675 1.533988 1.683131 4 1 0 2.741328 0.824704 0.624619 5 6 0 0.707267 0.417336 0.030380 6 6 0 -0.653206 0.133980 0.677389 7 1 0 -0.925993 1.005340 1.280755 8 1 0 -0.519274 -0.688807 1.392065 9 6 0 -1.744841 -0.189468 -0.273361 10 1 0 -1.492551 -0.753356 -1.160684 11 6 0 -3.163559 -0.090279 0.144629 12 1 0 -3.360856 0.846736 0.671144 13 1 0 -3.439220 -0.896737 0.837631 14 1 0 -3.841911 -0.154492 -0.704463 15 6 0 0.630678 1.592546 -0.932720 16 1 0 0.336774 2.489150 -0.389056 17 1 0 -0.106825 1.403852 -1.709672 18 1 0 1.598908 1.769597 -1.397828 19 8 0 1.094093 -0.663151 -0.836748 20 8 0 1.179465 -1.880504 -0.095349 21 1 0 2.124214 -2.047974 -0.116874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088102 0.000000 3 H 1.761855 1.089100 0.000000 4 H 1.773776 1.089656 1.765902 0.000000 5 C 2.163681 1.521396 2.153342 2.157886 0.000000 6 C 2.744839 2.514312 2.772834 3.464498 1.532906 7 H 3.058670 2.726575 2.533333 3.729931 2.139328 8 H 2.443954 2.672852 3.029649 3.675760 2.140594 9 C 4.128573 3.865218 4.177164 4.686217 2.544269 10 H 4.473786 4.208238 4.731459 4.858323 2.761947 11 C 5.265442 5.079942 5.189273 5.994604 3.905640 12 H 5.420817 5.152967 5.030533 6.102401 4.140603 13 H 5.410761 5.442751 5.586056 6.419339 4.424003 14 H 6.200384 5.948930 6.106345 6.787069 4.643490 15 C 3.457351 2.505302 2.763085 2.733080 1.521363 16 H 3.758315 2.759119 2.569666 3.095125 2.146068 17 H 4.294886 3.454530 3.764345 3.727774 2.159570 18 H 3.732323 2.732669 3.090996 2.507636 2.159493 19 O 2.748784 2.432005 3.370086 2.657572 1.438401 20 O 2.597363 2.861635 3.864817 3.205608 2.349222 21 H 2.656003 2.981950 4.054275 3.030334 2.847310 6 7 8 9 10 6 C 0.000000 7 H 1.094410 0.000000 8 H 1.098034 1.745836 0.000000 9 C 1.483310 2.124466 2.127204 0.000000 10 H 2.206892 3.061800 2.732757 1.081185 0.000000 11 C 2.576043 2.738223 2.984389 1.482334 2.221662 12 H 2.799898 2.515023 3.309412 2.139466 3.066994 13 H 2.974883 3.182855 2.979382 2.146032 2.793447 14 H 3.487200 3.713337 3.964951 2.141208 2.467036 15 C 2.523534 2.769026 3.454213 3.041943 3.172274 16 H 2.768428 2.566036 3.742275 3.394334 3.802063 17 H 2.758472 3.126100 3.764321 2.699029 2.622055 18 H 3.471857 3.759524 4.279480 4.035223 3.997330 19 O 2.445625 3.368743 2.751585 2.932802 2.608409 20 O 2.830892 3.828147 2.553088 3.382729 3.089509 21 H 3.620199 4.536503 3.333507 4.295128 3.980774 11 12 13 14 15 11 C 0.000000 12 H 1.092768 0.000000 13 H 1.098461 1.753156 0.000000 14 H 1.088687 1.768096 1.758164 0.000000 15 C 4.288218 4.365886 5.088688 4.807108 0.000000 16 H 4.380708 4.182585 5.217962 4.954768 1.088967 17 H 3.874853 4.070305 4.783965 4.170102 1.087736 18 H 5.340356 5.452668 6.122855 5.812520 1.088643 19 O 4.406686 4.939643 4.838289 4.963906 2.304806 20 O 4.703653 5.351623 4.813574 5.344562 3.614475 21 H 5.644599 6.251905 5.760923 6.286906 4.018661 16 17 18 19 20 16 H 0.000000 17 H 1.765978 0.000000 18 H 1.768718 1.772157 0.000000 19 O 3.272761 2.544936 2.547138 0.000000 20 O 4.459851 3.879120 3.898156 1.427904 0.000000 21 H 4.884109 4.407907 4.060866 1.870054 0.959720 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 -1.846162 0.160428 1.772588 2 6 0 -1.766685 -0.682044 1.088562 3 1 0 -1.507264 -1.565494 1.670246 4 1 0 -2.735616 -0.853242 0.620362 5 6 0 -0.704896 -0.424336 0.029866 6 6 0 0.653813 -0.138381 0.679435 7 1 0 0.933269 -1.014489 1.272790 8 1 0 0.514254 0.675276 1.403427 9 6 0 1.742558 0.203757 -0.268080 10 1 0 1.485693 0.775779 -1.148860 11 6 0 3.162182 0.110216 0.148133 12 1 0 3.366590 -0.831224 0.663935 13 1 0 3.432313 0.910782 0.850087 14 1 0 3.839601 0.188974 -0.700478 15 6 0 -0.620236 -1.587995 -0.946492 16 1 0 -0.319510 -2.488516 -0.413130 17 1 0 0.115461 -1.385151 -1.721588 18 1 0 -1.587393 -1.766846 -1.413144 19 8 0 -1.100053 0.663027 -0.824820 20 8 0 -1.193919 1.871267 -0.069668 21 1 0 -2.139877 2.032064 -0.088880 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7372279 1.3494973 1.1542517 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 412.8870001598 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 = 412.8741138670 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.64D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p11-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.008318 -0.001006 -0.002424 Ang= -1.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795514486 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000204660 -0.000553060 0.000463984 2 6 0.000120674 -0.000173848 0.000185894 3 1 -0.000062254 0.000471332 0.000433302 4 1 0.000516027 0.000061189 -0.000181407 5 6 0.000591149 -0.000534476 0.000069691 6 6 0.000035095 -0.000241223 -0.000155829 7 1 -0.000070038 0.000411882 0.000430903 8 1 0.000062415 -0.000624449 0.000622618 9 6 -0.000025493 -0.000134302 -0.000257027 10 1 0.000142092 -0.000141313 -0.000538176 11 6 -0.000001974 -0.000000382 -0.000137481 12 1 -0.000224424 0.000545818 0.000321512 13 1 -0.000303262 -0.000450135 0.000488237 14 1 -0.000448574 -0.000062577 -0.000415126 15 6 0.000056459 -0.000249981 -0.000387417 16 1 -0.000138974 0.000302366 0.000300010 17 1 -0.000348000 0.000039986 -0.000582565 18 1 0.000470791 0.000163292 -0.000374349 19 8 0.000158443 -0.000775039 -0.000374944 20 8 -0.002591828 0.001656728 0.000057248 21 1 0.001857016 0.000288191 0.000030922 ------------------------------------------------------------------- Cartesian Forces: Max 0.002591828 RMS 0.000564162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003089012 RMS 0.000540844 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= -1.61D-04 DEPred=-2.28D-04 R= 7.06D-01 TightC=F SS= 1.41D+00 RLast= 7.33D-02 DXNew= 8.4853D-01 2.1994D-01 Trust test= 7.06D-01 RLast= 7.33D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00320 0.00336 0.00498 0.00831 Eigenvalues --- 0.00850 0.00963 0.01004 0.03830 0.04344 Eigenvalues --- 0.05417 0.05544 0.05558 0.05641 0.05664 Eigenvalues --- 0.05709 0.06893 0.07092 0.07209 0.09727 Eigenvalues --- 0.13105 0.15306 0.15483 0.15864 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16078 0.16131 0.16766 0.21955 Eigenvalues --- 0.22128 0.25298 0.28243 0.29158 0.29914 Eigenvalues --- 0.32890 0.32994 0.33044 0.33393 0.33606 Eigenvalues --- 0.33812 0.34073 0.34096 0.34136 0.34180 Eigenvalues --- 0.34272 0.34352 0.35031 0.35755 0.37909 Eigenvalues --- 0.42383 0.54470 RFO step: Lambda=-1.01311849D-04 EMin= 2.32016274D-03 Quartic linear search produced a step of -0.22278. Iteration 1 RMS(Cart)= 0.01913607 RMS(Int)= 0.00090264 Iteration 2 RMS(Cart)= 0.00089150 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000102 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05622 0.00073 0.00031 0.00108 0.00139 2.05761 R2 2.05810 0.00063 0.00050 0.00048 0.00098 2.05908 R3 2.05915 0.00055 0.00027 0.00077 0.00104 2.06019 R4 2.87502 0.00114 -0.00043 0.00410 0.00367 2.87869 R5 2.89677 0.00102 -0.00058 0.00424 0.00366 2.90044 R6 2.87496 0.00086 -0.00010 0.00268 0.00258 2.87754 R7 2.71818 -0.00086 0.00024 -0.00197 -0.00173 2.71645 R8 2.06813 0.00058 0.00039 0.00061 0.00100 2.06914 R9 2.07498 0.00088 0.00048 0.00114 0.00162 2.07660 R10 2.80305 0.00103 0.00019 0.00219 0.00238 2.80543 R11 2.04314 0.00055 0.00035 0.00056 0.00091 2.04405 R12 2.80121 0.00101 0.00029 0.00192 0.00221 2.80341 R13 2.06503 0.00066 0.00040 0.00079 0.00118 2.06622 R14 2.07579 0.00071 0.00044 0.00087 0.00131 2.07710 R15 2.05732 0.00061 0.00042 0.00060 0.00102 2.05834 R16 2.05785 0.00044 0.00039 0.00026 0.00066 2.05851 R17 2.05552 0.00065 0.00037 0.00075 0.00112 2.05664 R18 2.05724 0.00061 0.00033 0.00076 0.00109 2.05833 R19 2.69835 -0.00166 0.00348 -0.01018 -0.00670 2.69164 R20 1.81361 0.00178 0.00084 0.00103 0.00187 1.81548 A1 1.88568 -0.00012 0.00070 -0.00179 -0.00109 1.88459 A2 1.90372 -0.00013 -0.00016 -0.00066 -0.00082 1.90290 A3 1.93615 0.00013 -0.00044 0.00153 0.00109 1.93724 A4 1.89004 -0.00007 0.00028 -0.00087 -0.00059 1.88945 A5 1.92072 0.00016 0.00003 0.00092 0.00095 1.92167 A6 1.92644 0.00001 -0.00038 0.00075 0.00037 1.92681 A7 1.93405 -0.00016 0.00030 -0.00073 -0.00043 1.93362 A8 1.93463 0.00020 0.00125 0.00022 0.00147 1.93610 A9 1.92816 0.00002 -0.00036 -0.00071 -0.00106 1.92709 A10 1.94476 0.00026 0.00088 0.00091 0.00179 1.94655 A11 1.93293 -0.00017 -0.00109 -0.00073 -0.00182 1.93111 A12 1.78459 -0.00013 -0.00112 0.00117 0.00006 1.78465 A13 1.88256 -0.00006 0.00005 -0.00012 -0.00007 1.88249 A14 1.88071 -0.00005 -0.00044 0.00057 0.00013 1.88084 A15 2.00747 0.00019 -0.00075 0.00255 0.00180 2.00927 A16 1.84230 -0.00003 0.00038 -0.00174 -0.00136 1.84094 A17 1.92149 -0.00001 0.00039 -0.00042 -0.00003 1.92147 A18 1.92149 -0.00006 0.00044 -0.00118 -0.00073 1.92076 A19 2.05786 -0.00005 -0.00012 0.00029 0.00017 2.05803 A20 2.10485 0.00010 -0.00019 0.00094 0.00075 2.10561 A21 2.08249 -0.00004 -0.00033 0.00076 0.00043 2.08291 A22 1.94555 0.00010 0.00029 -0.00010 0.00019 1.94573 A23 1.94868 0.00016 0.00028 0.00026 0.00054 1.94922 A24 1.95248 0.00007 -0.00054 0.00144 0.00090 1.95338 A25 1.85485 -0.00014 0.00009 -0.00086 -0.00078 1.85407 A26 1.89005 -0.00009 -0.00008 -0.00035 -0.00042 1.88963 A27 1.86750 -0.00012 -0.00003 -0.00054 -0.00057 1.86694 A28 1.91087 -0.00022 -0.00070 0.00036 -0.00034 1.91053 A29 1.93083 0.00028 0.00023 0.00101 0.00123 1.93207 A30 1.92978 0.00017 -0.00006 0.00098 0.00092 1.93069 A31 1.89277 -0.00003 0.00016 -0.00055 -0.00040 1.89238 A32 1.89593 0.00001 0.00019 -0.00050 -0.00032 1.89561 A33 1.90294 -0.00022 0.00020 -0.00135 -0.00115 1.90178 A34 1.92141 -0.00309 -0.00583 0.00282 -0.00301 1.91840 A35 1.76805 -0.00086 -0.00628 0.00894 0.00266 1.77071 D1 0.99821 -0.00016 0.00155 -0.00047 0.00109 0.99929 D2 -3.11625 0.00019 0.00382 0.00033 0.00415 -3.11210 D3 -1.15076 0.00015 0.00297 0.00147 0.00444 -1.14632 D4 -1.08764 -0.00021 0.00094 0.00019 0.00113 -1.08651 D5 1.08109 0.00014 0.00321 0.00099 0.00419 1.08528 D6 3.04657 0.00010 0.00236 0.00213 0.00449 3.05106 D7 3.11042 -0.00023 0.00081 0.00021 0.00102 3.11144 D8 -1.00404 0.00013 0.00308 0.00101 0.00409 -0.99996 D9 0.96144 0.00008 0.00223 0.00215 0.00438 0.96582 D10 1.04873 0.00009 -0.00083 -0.00532 -0.00615 1.04258 D11 -0.93256 0.00018 -0.00108 -0.00353 -0.00461 -0.93717 D12 -3.08280 0.00017 -0.00080 -0.00419 -0.00499 -3.08779 D13 -1.11421 -0.00023 -0.00332 -0.00572 -0.00904 -1.12325 D14 -3.09550 -0.00013 -0.00357 -0.00393 -0.00750 -3.10300 D15 1.03745 -0.00015 -0.00329 -0.00459 -0.00789 1.02956 D16 -3.08825 -0.00011 -0.00183 -0.00725 -0.00907 -3.09732 D17 1.21365 -0.00002 -0.00208 -0.00546 -0.00753 1.20612 D18 -0.93658 -0.00004 -0.00180 -0.00612 -0.00792 -0.94450 D19 -1.09075 -0.00003 -0.00162 0.00005 -0.00157 -1.09232 D20 3.10742 -0.00002 -0.00151 -0.00012 -0.00163 3.10579 D21 0.99751 -0.00005 -0.00187 0.00026 -0.00161 0.99590 D22 1.07186 0.00009 0.00034 -0.00009 0.00025 1.07211 D23 -1.01315 0.00009 0.00045 -0.00026 0.00019 -1.01296 D24 -3.12307 0.00007 0.00009 0.00012 0.00021 -3.12286 D25 3.13722 -0.00006 -0.00116 0.00013 -0.00103 3.13619 D26 1.05220 -0.00006 -0.00105 -0.00004 -0.00108 1.05112 D27 -1.05772 -0.00008 -0.00141 0.00034 -0.00106 -1.05878 D28 1.11065 -0.00007 0.00122 0.00239 0.00361 1.11426 D29 -1.03897 0.00024 0.00183 0.00432 0.00615 -1.03282 D30 -3.11270 0.00009 0.00191 0.00296 0.00487 -3.10783 D31 0.61289 -0.00007 0.00205 -0.00896 -0.00691 0.60597 D32 -2.82325 -0.00003 -0.00036 -0.00133 -0.00169 -2.82494 D33 2.74368 -0.00001 0.00188 -0.00760 -0.00572 2.73796 D34 -0.69246 0.00003 -0.00053 0.00004 -0.00049 -0.69296 D35 -1.51546 -0.00009 0.00283 -0.01064 -0.00781 -1.52327 D36 1.33158 -0.00005 0.00042 -0.00301 -0.00259 1.32900 D37 0.81522 0.00001 0.00092 -0.00089 0.00003 0.81525 D38 -1.25639 0.00001 0.00043 0.00009 0.00052 -1.25587 D39 2.93438 0.00000 0.00064 -0.00039 0.00025 2.93463 D40 -2.62502 0.00005 -0.00148 0.00677 0.00529 -2.61974 D41 1.58654 0.00005 -0.00197 0.00776 0.00578 1.59233 D42 -0.50587 0.00004 -0.00176 0.00727 0.00551 -0.50036 D43 -1.95129 0.00068 0.00389 0.09654 0.10043 -1.85086 Item Value Threshold Converged? Maximum Force 0.003089 0.000450 NO RMS Force 0.000541 0.000300 NO Maximum Displacement 0.141128 0.001800 NO RMS Displacement 0.019296 0.001200 NO Predicted change in Energy=-6.454851D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.852310 -0.206133 1.756525 2 6 0 1.775746 0.648356 1.086033 3 1 0 1.523451 1.523565 1.684047 4 1 0 2.745496 0.821752 0.619057 5 6 0 0.709109 0.414795 0.023822 6 6 0 -0.651875 0.127198 0.672483 7 1 0 -0.921239 0.993289 1.285855 8 1 0 -0.517374 -0.702793 1.380004 9 6 0 -1.749071 -0.186227 -0.277188 10 1 0 -1.500485 -0.737189 -1.174211 11 6 0 -3.167203 -0.090695 0.147728 12 1 0 -3.362355 0.841490 0.684812 13 1 0 -3.441029 -0.904041 0.834479 14 1 0 -3.850043 -0.146230 -0.699067 15 6 0 0.631983 1.592869 -0.937893 16 1 0 0.337833 2.488452 -0.391987 17 1 0 -0.105693 1.406532 -1.716078 18 1 0 1.600226 1.771934 -1.403561 19 8 0 1.094428 -0.663602 -0.845055 20 8 0 1.172391 -1.878401 -0.105477 21 1 0 2.122940 -2.002566 -0.042193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088840 0.000000 3 H 1.762174 1.089617 0.000000 4 H 1.774306 1.090205 1.766391 0.000000 5 C 2.166730 1.523337 2.156123 2.160275 0.000000 6 C 2.749036 2.517135 2.775814 3.468052 1.534845 7 H 3.058222 2.726286 2.533034 3.730816 2.141359 8 H 2.450274 2.677765 3.035470 3.680978 2.143010 9 C 4.135980 3.870301 4.180817 4.692590 2.548427 10 H 4.484693 4.214513 4.735486 4.865641 2.764897 11 C 5.272293 5.085210 5.193106 6.001227 3.911096 12 H 5.425755 5.157360 5.033369 6.108237 4.146781 13 H 5.418182 5.448666 5.591163 6.426341 4.429463 14 H 6.208893 5.955455 6.110801 6.795261 4.650074 15 C 3.462007 2.509297 2.770214 2.735992 1.522728 16 H 3.764377 2.763710 2.578103 3.097893 2.147276 17 H 4.300400 3.459258 3.772089 3.731501 2.162105 18 H 3.736634 2.737026 3.098532 2.511070 2.161790 19 O 2.748069 2.431980 3.371070 2.660061 1.437483 20 O 2.593419 2.858012 3.859924 3.207871 2.343096 21 H 2.556521 2.901865 3.971510 2.966749 2.801234 6 7 8 9 10 6 C 0.000000 7 H 1.094942 0.000000 8 H 1.098891 1.746043 0.000000 9 C 1.484570 2.125951 2.128427 0.000000 10 H 2.208524 3.063006 2.737097 1.081667 0.000000 11 C 2.578706 2.741297 2.985760 1.483503 2.223382 12 H 2.803047 2.518599 3.310894 2.141106 3.068347 13 H 2.978100 3.186368 2.980916 2.147972 2.797925 14 H 3.490586 3.717030 3.967238 2.143284 2.468890 15 C 2.527804 2.777959 3.458863 3.044853 3.167402 16 H 2.772749 2.576030 3.749050 3.394444 3.794212 17 H 2.764097 3.138071 3.768880 2.703327 2.614308 18 H 3.476646 3.767895 4.284476 4.039913 3.995335 19 O 2.444966 3.368825 2.747786 2.938681 2.616741 20 O 2.820566 3.816503 2.538506 3.380514 3.096582 21 H 3.570189 4.472794 3.268534 4.283314 4.001481 11 12 13 14 15 11 C 0.000000 12 H 1.093395 0.000000 13 H 1.099153 1.753701 0.000000 14 H 1.089227 1.768771 1.758787 0.000000 15 C 4.294971 4.376355 5.095615 4.813529 0.000000 16 H 4.385039 4.190867 5.224273 4.957232 1.089315 17 H 3.884367 4.085266 4.792552 4.179179 1.088329 18 H 5.348295 5.463903 6.130572 5.820746 1.089222 19 O 4.413087 4.946586 4.842419 4.973608 2.305240 20 O 4.700221 5.346615 4.807966 5.345803 3.610357 21 H 5.628227 6.221387 5.738734 6.289196 3.994043 16 17 18 19 20 16 H 0.000000 17 H 1.766489 0.000000 18 H 1.769270 1.772383 0.000000 19 O 3.273095 2.546453 2.549430 0.000000 20 O 4.455108 3.875348 3.897821 1.424357 0.000000 21 H 4.845431 4.403481 4.046406 1.869559 0.960711 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 -1.852578 0.185179 1.767380 2 6 0 -1.771934 -0.665835 1.092958 3 1 0 -1.513824 -1.542245 1.686716 4 1 0 -2.741260 -0.842740 0.626420 5 6 0 -0.708020 -0.421345 0.030476 6 6 0 0.652106 -0.128795 0.678721 7 1 0 0.927252 -0.996057 1.287858 8 1 0 0.513715 0.697221 1.390133 9 6 0 1.746260 0.195229 -0.270901 10 1 0 1.493351 0.748764 -1.165127 11 6 0 3.165462 0.105995 0.151808 12 1 0 3.366682 -0.827447 0.684452 13 1 0 3.435460 0.917820 0.841865 14 1 0 3.846888 0.169277 -0.695581 15 6 0 -0.625316 -1.594625 -0.936620 16 1 0 -0.325299 -2.490933 -0.395114 17 1 0 0.110278 -1.400535 -1.714882 18 1 0 -1.593100 -1.777195 -1.401878 19 8 0 -1.100671 0.658694 -0.833063 20 8 0 -1.184708 1.869691 -0.087935 21 1 0 -2.135878 1.988071 -0.022906 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7423433 1.3468184 1.1540969 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 412.8629443683 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 = 412.8500221818 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.65D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p11-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004133 0.000196 0.001110 Ang= 0.49 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795568298 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000049705 -0.000192699 0.000324839 2 6 -0.000165885 0.000055523 -0.000204297 3 1 -0.000016590 0.000135709 0.000202322 4 1 0.000199073 0.000049249 -0.000156797 5 6 -0.000436756 0.000236034 0.000032500 6 6 0.000054147 0.000082367 0.000034382 7 1 -0.000048364 0.000259610 0.000138929 8 1 0.000112198 -0.000164771 0.000135014 9 6 0.000182669 0.000029389 -0.000126523 10 1 0.000016493 -0.000026579 -0.000230953 11 6 0.000187520 -0.000066186 0.000051875 12 1 -0.000085981 0.000237717 0.000109878 13 1 -0.000101191 -0.000158422 0.000190755 14 1 -0.000097812 -0.000034023 -0.000207064 15 6 0.000038709 -0.000210528 0.000168748 16 1 -0.000079214 0.000184605 0.000159514 17 1 -0.000114867 -0.000062054 -0.000155628 18 1 0.000205401 -0.000008551 -0.000107948 19 8 0.000143193 -0.000165292 -0.000422164 20 8 -0.001014716 0.000056490 0.000095877 21 1 0.001071678 -0.000237588 -0.000033260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001071678 RMS 0.000245811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001089200 RMS 0.000166795 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= -5.38D-05 DEPred=-6.45D-05 R= 8.34D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 8.4853D-01 3.1705D-01 Trust test= 8.34D-01 RLast= 1.06D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00232 0.00320 0.00335 0.00670 0.00827 Eigenvalues --- 0.00850 0.00958 0.01025 0.03818 0.04337 Eigenvalues --- 0.05434 0.05530 0.05547 0.05648 0.05685 Eigenvalues --- 0.05706 0.06886 0.07085 0.07212 0.09779 Eigenvalues --- 0.13135 0.15054 0.15422 0.15865 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16008 0.16107 0.16144 0.16860 0.22052 Eigenvalues --- 0.22286 0.25079 0.28385 0.29227 0.30345 Eigenvalues --- 0.32961 0.33002 0.33075 0.33570 0.33651 Eigenvalues --- 0.33831 0.34067 0.34097 0.34146 0.34175 Eigenvalues --- 0.34299 0.34341 0.34748 0.35234 0.35629 Eigenvalues --- 0.43002 0.53019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.01236220D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84330 0.15670 Iteration 1 RMS(Cart)= 0.00571490 RMS(Int)= 0.00008253 Iteration 2 RMS(Cart)= 0.00008182 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05761 0.00035 -0.00022 0.00114 0.00092 2.05853 R2 2.05908 0.00022 -0.00015 0.00081 0.00066 2.05974 R3 2.06019 0.00025 -0.00016 0.00084 0.00067 2.06086 R4 2.87869 0.00010 -0.00057 0.00092 0.00035 2.87904 R5 2.90044 -0.00018 -0.00057 0.00011 -0.00047 2.89997 R6 2.87754 -0.00012 -0.00040 0.00018 -0.00022 2.87731 R7 2.71645 0.00053 0.00027 0.00068 0.00095 2.71740 R8 2.06914 0.00029 -0.00016 0.00097 0.00081 2.06995 R9 2.07660 0.00023 -0.00025 0.00097 0.00072 2.07732 R10 2.80543 0.00006 -0.00037 0.00067 0.00030 2.80573 R11 2.04405 0.00021 -0.00014 0.00072 0.00058 2.04463 R12 2.80341 0.00013 -0.00035 0.00082 0.00047 2.80389 R13 2.06622 0.00027 -0.00019 0.00095 0.00076 2.06698 R14 2.07710 0.00026 -0.00021 0.00097 0.00077 2.07787 R15 2.05834 0.00022 -0.00016 0.00080 0.00064 2.05898 R16 2.05851 0.00025 -0.00010 0.00078 0.00068 2.05919 R17 2.05664 0.00020 -0.00018 0.00076 0.00059 2.05723 R18 2.05833 0.00023 -0.00017 0.00081 0.00064 2.05897 R19 2.69164 0.00019 0.00105 -0.00042 0.00063 2.69227 R20 1.81548 0.00109 -0.00029 0.00216 0.00186 1.81735 A1 1.88459 -0.00012 0.00017 -0.00097 -0.00080 1.88379 A2 1.90290 0.00005 0.00013 0.00031 0.00044 1.90334 A3 1.93724 0.00005 -0.00017 0.00035 0.00018 1.93742 A4 1.88945 0.00000 0.00009 0.00000 0.00009 1.88954 A5 1.92167 0.00010 -0.00015 0.00054 0.00039 1.92206 A6 1.92681 -0.00008 -0.00006 -0.00025 -0.00031 1.92651 A7 1.93362 -0.00012 0.00007 -0.00060 -0.00053 1.93309 A8 1.93610 0.00001 -0.00023 0.00050 0.00027 1.93637 A9 1.92709 0.00008 0.00017 0.00024 0.00040 1.92750 A10 1.94655 0.00008 -0.00028 0.00079 0.00051 1.94706 A11 1.93111 0.00004 0.00029 -0.00028 0.00001 1.93112 A12 1.78465 -0.00009 -0.00001 -0.00063 -0.00064 1.78401 A13 1.88249 0.00009 0.00001 0.00042 0.00043 1.88292 A14 1.88084 -0.00002 -0.00002 -0.00070 -0.00072 1.88012 A15 2.00927 -0.00026 -0.00028 -0.00086 -0.00114 2.00813 A16 1.84094 -0.00001 0.00021 0.00022 0.00043 1.84137 A17 1.92147 0.00010 0.00000 0.00073 0.00074 1.92220 A18 1.92076 0.00013 0.00011 0.00026 0.00037 1.92114 A19 2.05803 0.00008 -0.00003 0.00039 0.00037 2.05840 A20 2.10561 -0.00009 -0.00012 -0.00020 -0.00031 2.10529 A21 2.08291 0.00001 -0.00007 0.00005 -0.00001 2.08290 A22 1.94573 0.00005 -0.00003 0.00034 0.00031 1.94605 A23 1.94922 0.00008 -0.00008 0.00062 0.00054 1.94976 A24 1.95338 -0.00011 -0.00014 -0.00051 -0.00065 1.95273 A25 1.85407 -0.00004 0.00012 -0.00020 -0.00008 1.85399 A26 1.88963 0.00001 0.00007 -0.00017 -0.00011 1.88952 A27 1.86694 0.00001 0.00009 -0.00010 -0.00001 1.86692 A28 1.91053 -0.00004 0.00005 -0.00037 -0.00032 1.91021 A29 1.93207 -0.00001 -0.00019 0.00021 0.00002 1.93209 A30 1.93069 -0.00004 -0.00014 -0.00002 -0.00016 1.93053 A31 1.89238 0.00004 0.00006 0.00019 0.00025 1.89263 A32 1.89561 0.00005 0.00005 0.00030 0.00035 1.89596 A33 1.90178 0.00001 0.00018 -0.00031 -0.00013 1.90166 A34 1.91840 0.00017 0.00047 -0.00153 -0.00106 1.91734 A35 1.77071 0.00005 -0.00042 -0.00063 -0.00105 1.76966 D1 0.99929 -0.00005 -0.00017 -0.00359 -0.00376 0.99554 D2 -3.11210 -0.00002 -0.00065 -0.00263 -0.00328 -3.11539 D3 -1.14632 -0.00008 -0.00070 -0.00298 -0.00368 -1.15000 D4 -1.08651 0.00001 -0.00018 -0.00295 -0.00313 -1.08964 D5 1.08528 0.00003 -0.00066 -0.00200 -0.00266 1.08263 D6 3.05106 -0.00002 -0.00070 -0.00235 -0.00305 3.04801 D7 3.11144 0.00000 -0.00016 -0.00313 -0.00329 3.10815 D8 -0.99996 0.00002 -0.00064 -0.00218 -0.00282 -1.00278 D9 0.96582 -0.00003 -0.00069 -0.00253 -0.00322 0.96261 D10 1.04258 -0.00001 0.00096 0.00147 0.00244 1.04501 D11 -0.93717 -0.00003 0.00072 0.00136 0.00208 -0.93508 D12 -3.08779 0.00000 0.00078 0.00215 0.00294 -3.08485 D13 -1.12325 0.00001 0.00142 0.00069 0.00211 -1.12115 D14 -3.10300 -0.00002 0.00118 0.00058 0.00175 -3.10125 D15 1.02956 0.00002 0.00124 0.00137 0.00260 1.03217 D16 -3.09732 0.00004 0.00142 0.00117 0.00259 -3.09473 D17 1.20612 0.00002 0.00118 0.00105 0.00223 1.20836 D18 -0.94450 0.00005 0.00124 0.00185 0.00309 -0.94142 D19 -1.09232 0.00004 0.00025 -0.00055 -0.00031 -1.09263 D20 3.10579 0.00003 0.00026 -0.00069 -0.00043 3.10536 D21 0.99590 0.00006 0.00025 -0.00043 -0.00018 0.99572 D22 1.07211 -0.00004 -0.00004 -0.00039 -0.00043 1.07169 D23 -1.01296 -0.00005 -0.00003 -0.00052 -0.00055 -1.01351 D24 -3.12286 -0.00003 -0.00003 -0.00026 -0.00029 -3.12315 D25 3.13619 -0.00001 0.00016 -0.00071 -0.00054 3.13565 D26 1.05112 -0.00002 0.00017 -0.00084 -0.00067 1.05045 D27 -1.05878 0.00001 0.00017 -0.00058 -0.00041 -1.05919 D28 1.11426 -0.00006 -0.00057 -0.00182 -0.00238 1.11188 D29 -1.03282 0.00000 -0.00096 -0.00103 -0.00199 -1.03481 D30 -3.10783 -0.00006 -0.00076 -0.00148 -0.00224 -3.11007 D31 0.60597 -0.00006 0.00108 -0.00448 -0.00340 0.60258 D32 -2.82494 -0.00007 0.00026 -0.00351 -0.00324 -2.82818 D33 2.73796 -0.00006 0.00090 -0.00398 -0.00309 2.73487 D34 -0.69296 -0.00007 0.00008 -0.00301 -0.00293 -0.69589 D35 -1.52327 0.00005 0.00122 -0.00314 -0.00191 -1.52519 D36 1.32900 0.00005 0.00041 -0.00216 -0.00175 1.32724 D37 0.81525 0.00005 0.00000 0.00263 0.00263 0.81788 D38 -1.25587 0.00001 -0.00008 0.00224 0.00216 -1.25371 D39 2.93463 0.00001 -0.00004 0.00229 0.00225 2.93688 D40 -2.61974 0.00005 -0.00083 0.00367 0.00285 -2.61689 D41 1.59233 0.00001 -0.00091 0.00328 0.00238 1.59470 D42 -0.50036 0.00002 -0.00086 0.00333 0.00247 -0.49789 D43 -1.85086 -0.00025 -0.01574 -0.01357 -0.02930 -1.88016 Item Value Threshold Converged? Maximum Force 0.001089 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.039512 0.001800 NO RMS Displacement 0.005725 0.001200 NO Predicted change in Energy=-7.693492D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.847941 -0.203525 1.761596 2 6 0 1.775030 0.649417 1.087943 3 1 0 1.525311 1.527284 1.683776 4 1 0 2.745973 0.818251 0.620941 5 6 0 0.708476 0.416418 0.025262 6 6 0 -0.652541 0.130732 0.674112 7 1 0 -0.922601 0.998669 1.285330 8 1 0 -0.517596 -0.697854 1.383782 9 6 0 -1.748288 -0.185802 -0.276448 10 1 0 -1.497924 -0.736718 -1.173372 11 6 0 -3.167116 -0.093151 0.147659 12 1 0 -3.365659 0.840361 0.682014 13 1 0 -3.439600 -0.905538 0.836726 14 1 0 -3.849078 -0.153032 -0.699984 15 6 0 0.633192 1.593502 -0.937622 16 1 0 0.339525 2.490060 -0.392340 17 1 0 -0.104306 1.407061 -1.716385 18 1 0 1.602248 1.770915 -1.403016 19 8 0 1.092615 -0.663218 -0.843431 20 8 0 1.171474 -1.876795 -0.101304 21 1 0 2.122469 -2.014681 -0.063102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089328 0.000000 3 H 1.762341 1.089966 0.000000 4 H 1.775269 1.090562 1.767020 0.000000 5 C 2.167387 1.523522 2.156830 2.160486 0.000000 6 C 2.747136 2.516623 2.777196 3.467766 1.534597 7 H 3.057451 2.727298 2.535837 3.732613 2.141775 8 H 2.445991 2.675593 3.035573 3.678503 2.142529 9 C 4.133618 3.869486 4.182535 4.691675 2.547427 10 H 4.482538 4.212736 4.735921 4.862936 2.763086 11 C 5.269514 5.085308 5.196570 6.001606 3.910864 12 H 5.425571 5.160225 5.039542 6.111977 4.148448 13 H 5.413529 5.447326 5.593430 6.424898 4.428608 14 H 6.206283 5.955771 6.114723 6.795803 4.649898 15 C 3.462759 2.509583 2.769836 2.737513 1.522609 16 H 3.764327 2.764033 2.577457 3.100432 2.147209 17 H 4.301349 3.459795 3.772427 3.732811 2.162249 18 H 3.738121 2.737241 3.097348 2.512385 2.161821 19 O 2.751000 2.432881 3.372284 2.659460 1.437987 20 O 2.593808 2.856631 3.859983 3.203742 2.342907 21 H 2.585571 2.922848 3.994208 2.980298 2.813793 6 7 8 9 10 6 C 0.000000 7 H 1.095370 0.000000 8 H 1.099270 1.746972 0.000000 9 C 1.484729 2.126942 2.129122 0.000000 10 H 2.209150 3.063949 2.738903 1.081972 0.000000 11 C 2.578831 2.743030 2.985569 1.483754 2.223850 12 H 2.804397 2.521425 3.312105 2.141856 3.068887 13 H 2.977918 3.187872 2.980018 2.148886 2.799840 14 H 3.490919 3.719161 3.967075 2.143310 2.468343 15 C 2.527943 2.777739 3.458835 3.045410 3.166569 16 H 2.772714 2.575225 3.748608 3.395973 3.794513 17 H 2.764788 3.137943 3.769948 2.704313 2.613966 18 H 3.476886 3.768081 4.284251 4.040296 3.993999 19 O 2.445172 3.369658 2.748538 2.936005 2.612500 20 O 2.821075 3.817880 2.539359 3.378630 3.094316 21 H 3.584265 4.491214 3.285947 4.286382 3.996640 11 12 13 14 15 11 C 0.000000 12 H 1.093800 0.000000 13 H 1.099561 1.754299 0.000000 14 H 1.089567 1.769305 1.759379 0.000000 15 C 4.297090 4.379641 5.097170 4.816389 0.000000 16 H 4.388748 4.195727 5.227090 4.962356 1.089674 17 H 3.886657 4.087773 4.794859 4.182139 1.088639 18 H 5.350343 5.467484 6.131890 5.823469 1.089558 19 O 4.410504 4.946103 4.839692 4.970030 2.304936 20 O 4.697525 5.346223 4.804711 5.341884 3.610006 21 H 5.631732 6.231051 5.742516 6.287347 4.000215 16 17 18 19 20 16 H 0.000000 17 H 1.767193 0.000000 18 H 1.770059 1.772827 0.000000 19 O 3.273193 2.545726 2.549091 0.000000 20 O 4.454915 3.875540 3.896898 1.424690 0.000000 21 H 4.855923 4.404564 4.049289 1.869750 0.961698 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 -1.848564 0.184135 1.771169 2 6 0 -1.772262 -0.665139 1.093271 3 1 0 -1.517597 -1.544679 1.684525 4 1 0 -2.742898 -0.836420 0.626523 5 6 0 -0.708057 -0.421752 0.030563 6 6 0 0.652285 -0.132607 0.679297 7 1 0 0.927260 -1.002195 1.285961 8 1 0 0.514109 0.691832 1.393161 9 6 0 1.745402 0.193907 -0.270916 10 1 0 1.491344 0.747973 -1.164856 11 6 0 3.165143 0.106103 0.151162 12 1 0 3.368834 -0.829029 0.680724 13 1 0 3.434446 0.916432 0.843894 14 1 0 3.845847 0.173451 -0.696931 15 6 0 -0.628130 -1.593735 -0.938151 16 1 0 -0.329484 -2.491505 -0.397587 17 1 0 0.107570 -1.399896 -1.716808 18 1 0 -1.596836 -1.773594 -1.403335 19 8 0 -1.098432 0.660232 -0.832412 20 8 0 -1.182361 1.869768 -0.084270 21 1 0 -2.133972 2.002828 -0.044340 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7408355 1.3472252 1.1543951 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 412.8230429039 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 = 412.8101323371 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.65D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p11-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000464 -0.000063 0.000393 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795576047 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000008866 0.000008279 -0.000021724 2 6 -0.000006483 -0.000029409 -0.000038554 3 1 -0.000012586 0.000022490 -0.000002263 4 1 0.000006342 0.000001927 -0.000003488 5 6 -0.000034359 0.000116417 0.000036059 6 6 -0.000006868 -0.000076734 0.000004210 7 1 0.000005099 0.000019498 -0.000017953 8 1 -0.000015460 0.000015635 0.000019569 9 6 0.000002422 -0.000011845 0.000002784 10 1 -0.000010382 0.000088298 -0.000021234 11 6 0.000038419 -0.000061540 0.000002701 12 1 -0.000013088 0.000025594 -0.000009213 13 1 0.000007518 0.000024695 0.000027380 14 1 0.000000716 -0.000014446 -0.000007099 15 6 0.000011377 -0.000009438 0.000080132 16 1 -0.000008471 0.000013443 -0.000005112 17 1 0.000006929 -0.000005355 -0.000006583 18 1 0.000004080 -0.000009172 -0.000000828 19 8 0.000033467 0.000042752 -0.000125146 20 8 -0.000007300 -0.000182956 0.000085516 21 1 0.000007496 0.000021867 0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182956 RMS 0.000041939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181630 RMS 0.000028037 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= -7.75D-06 DEPred=-7.69D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.36D-02 DXNew= 8.4853D-01 1.0070D-01 Trust test= 1.01D+00 RLast= 3.36D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00234 0.00319 0.00333 0.00699 0.00737 Eigenvalues --- 0.00844 0.00959 0.01035 0.03851 0.04334 Eigenvalues --- 0.05438 0.05525 0.05547 0.05648 0.05696 Eigenvalues --- 0.05709 0.06889 0.07084 0.07211 0.09768 Eigenvalues --- 0.13115 0.15383 0.15585 0.15814 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16030 0.16117 0.16134 0.17012 0.22059 Eigenvalues --- 0.22253 0.25813 0.28461 0.29195 0.30300 Eigenvalues --- 0.32907 0.32997 0.33032 0.33445 0.33607 Eigenvalues --- 0.33842 0.34077 0.34092 0.34148 0.34176 Eigenvalues --- 0.34304 0.34374 0.34886 0.35941 0.36195 Eigenvalues --- 0.43141 0.53310 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.21255902D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02265 -0.01549 -0.00716 Iteration 1 RMS(Cart)= 0.00182981 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05853 -0.00002 0.00003 0.00002 0.00005 2.05859 R2 2.05974 0.00002 0.00002 0.00012 0.00014 2.05988 R3 2.06086 0.00001 0.00002 0.00009 0.00011 2.06097 R4 2.87904 -0.00006 0.00003 -0.00015 -0.00012 2.87892 R5 2.89997 -0.00001 0.00002 -0.00004 -0.00002 2.89995 R6 2.87731 -0.00005 0.00001 -0.00018 -0.00017 2.87715 R7 2.71740 0.00012 0.00001 0.00042 0.00043 2.71783 R8 2.06995 0.00000 0.00003 0.00009 0.00011 2.07006 R9 2.07732 0.00000 0.00003 0.00006 0.00009 2.07741 R10 2.80573 -0.00003 0.00002 -0.00004 -0.00002 2.80571 R11 2.04463 -0.00003 0.00002 -0.00003 -0.00002 2.04462 R12 2.80389 -0.00003 0.00003 -0.00004 -0.00002 2.80387 R13 2.06698 0.00002 0.00003 0.00013 0.00015 2.06714 R14 2.07787 0.00000 0.00003 0.00006 0.00009 2.07796 R15 2.05898 0.00001 0.00002 0.00007 0.00010 2.05908 R16 2.05919 0.00001 0.00002 0.00009 0.00011 2.05930 R17 2.05723 0.00000 0.00002 0.00006 0.00008 2.05731 R18 2.05897 0.00000 0.00002 0.00007 0.00009 2.05905 R19 2.69227 0.00018 -0.00003 0.00049 0.00046 2.69273 R20 1.81735 0.00000 0.00006 0.00018 0.00023 1.81758 A1 1.88379 0.00002 -0.00003 0.00002 0.00000 1.88379 A2 1.90334 0.00001 0.00000 0.00009 0.00010 1.90343 A3 1.93742 -0.00002 0.00001 -0.00006 -0.00004 1.93737 A4 1.88954 0.00001 0.00000 0.00001 0.00001 1.88955 A5 1.92206 -0.00002 0.00002 -0.00009 -0.00007 1.92199 A6 1.92651 0.00001 0.00000 0.00002 0.00001 1.92652 A7 1.93309 0.00002 -0.00002 -0.00001 -0.00003 1.93307 A8 1.93637 -0.00003 0.00002 -0.00028 -0.00026 1.93611 A9 1.92750 -0.00001 0.00000 -0.00009 -0.00009 1.92741 A10 1.94706 0.00001 0.00002 0.00012 0.00015 1.94721 A11 1.93112 -0.00001 -0.00001 0.00003 0.00002 1.93113 A12 1.78401 0.00003 -0.00001 0.00024 0.00022 1.78423 A13 1.88292 0.00000 0.00001 -0.00003 -0.00002 1.88290 A14 1.88012 0.00000 -0.00002 0.00003 0.00002 1.88013 A15 2.00813 0.00000 -0.00001 -0.00009 -0.00011 2.00802 A16 1.84137 0.00000 0.00000 0.00002 0.00002 1.84139 A17 1.92220 -0.00001 0.00002 -0.00012 -0.00010 1.92210 A18 1.92114 0.00001 0.00000 0.00020 0.00020 1.92134 A19 2.05840 0.00002 0.00001 0.00019 0.00019 2.05859 A20 2.10529 -0.00003 0.00000 -0.00016 -0.00016 2.10513 A21 2.08290 0.00001 0.00000 0.00007 0.00007 2.08297 A22 1.94605 0.00000 0.00001 0.00002 0.00003 1.94608 A23 1.94976 0.00001 0.00002 0.00011 0.00012 1.94988 A24 1.95273 -0.00001 -0.00001 -0.00009 -0.00010 1.95263 A25 1.85399 -0.00001 -0.00001 -0.00009 -0.00010 1.85389 A26 1.88952 0.00000 -0.00001 -0.00005 -0.00006 1.88946 A27 1.86692 0.00001 0.00000 0.00011 0.00010 1.86703 A28 1.91021 0.00002 -0.00001 0.00017 0.00016 1.91037 A29 1.93209 0.00000 0.00001 -0.00004 -0.00004 1.93205 A30 1.93053 -0.00001 0.00000 -0.00013 -0.00013 1.93040 A31 1.89263 0.00000 0.00000 0.00003 0.00003 1.89266 A32 1.89596 0.00000 0.00001 0.00008 0.00008 1.89605 A33 1.90166 0.00000 -0.00001 -0.00010 -0.00011 1.90154 A34 1.91734 0.00003 -0.00005 0.00018 0.00013 1.91747 A35 1.76966 -0.00004 0.00000 -0.00014 -0.00015 1.76952 D1 0.99554 0.00000 -0.00008 -0.00062 -0.00069 0.99484 D2 -3.11539 0.00000 -0.00004 -0.00066 -0.00071 -3.11610 D3 -1.15000 0.00000 -0.00005 -0.00058 -0.00063 -1.15064 D4 -1.08964 0.00000 -0.00006 -0.00056 -0.00062 -1.09025 D5 1.08263 0.00000 -0.00003 -0.00060 -0.00063 1.08199 D6 3.04801 0.00000 -0.00004 -0.00052 -0.00056 3.04745 D7 3.10815 0.00000 -0.00007 -0.00053 -0.00059 3.10755 D8 -1.00278 0.00000 -0.00003 -0.00057 -0.00061 -1.00338 D9 0.96261 0.00001 -0.00004 -0.00049 -0.00053 0.96208 D10 1.04501 0.00000 0.00001 -0.00140 -0.00139 1.04362 D11 -0.93508 -0.00001 0.00001 -0.00142 -0.00141 -0.93650 D12 -3.08485 -0.00002 0.00003 -0.00164 -0.00161 -3.08647 D13 -1.12115 0.00002 -0.00002 -0.00113 -0.00115 -1.12230 D14 -3.10125 0.00002 -0.00001 -0.00115 -0.00116 -3.10241 D15 1.03217 0.00001 0.00000 -0.00137 -0.00137 1.03080 D16 -3.09473 -0.00001 -0.00001 -0.00151 -0.00152 -3.09625 D17 1.20836 -0.00001 0.00000 -0.00153 -0.00153 1.20682 D18 -0.94142 -0.00002 0.00001 -0.00175 -0.00173 -0.94315 D19 -1.09263 -0.00001 -0.00002 -0.00085 -0.00087 -1.09350 D20 3.10536 -0.00001 -0.00002 -0.00097 -0.00099 3.10437 D21 0.99572 0.00000 -0.00002 -0.00072 -0.00074 0.99498 D22 1.07169 0.00000 -0.00001 -0.00098 -0.00098 1.07070 D23 -1.01351 -0.00001 -0.00001 -0.00110 -0.00111 -1.01462 D24 -3.12315 0.00000 -0.00001 -0.00085 -0.00085 -3.12400 D25 3.13565 0.00000 -0.00002 -0.00075 -0.00077 3.13487 D26 1.05045 0.00000 -0.00002 -0.00087 -0.00089 1.04955 D27 -1.05919 0.00001 -0.00002 -0.00062 -0.00064 -1.05983 D28 1.11188 0.00001 -0.00003 -0.00007 -0.00009 1.11179 D29 -1.03481 0.00000 0.00000 -0.00001 -0.00001 -1.03482 D30 -3.11007 -0.00001 -0.00002 -0.00030 -0.00031 -3.11038 D31 0.60258 -0.00002 -0.00013 -0.00338 -0.00351 0.59907 D32 -2.82818 -0.00002 -0.00009 -0.00301 -0.00310 -2.83128 D33 2.73487 -0.00003 -0.00011 -0.00357 -0.00369 2.73119 D34 -0.69589 -0.00003 -0.00007 -0.00321 -0.00328 -0.69916 D35 -1.52519 -0.00003 -0.00010 -0.00351 -0.00361 -1.52879 D36 1.32724 -0.00003 -0.00006 -0.00314 -0.00320 1.32404 D37 0.81788 0.00002 0.00006 0.00293 0.00298 0.82086 D38 -1.25371 0.00003 0.00005 0.00296 0.00301 -1.25070 D39 2.93688 0.00002 0.00005 0.00281 0.00286 2.93974 D40 -2.61689 0.00003 0.00010 0.00331 0.00342 -2.61348 D41 1.59470 0.00003 0.00010 0.00335 0.00344 1.59814 D42 -0.49789 0.00002 0.00010 0.00320 0.00329 -0.49460 D43 -1.88016 0.00002 0.00006 0.00205 0.00210 -1.87806 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.011367 0.001800 NO RMS Displacement 0.001829 0.001200 NO Predicted change in Energy=-6.570212D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.846951 -0.203149 1.762070 2 6 0 1.774811 0.649371 1.087753 3 1 0 1.525371 1.527876 1.682895 4 1 0 2.746031 0.817336 0.620879 5 6 0 0.708448 0.416258 0.024992 6 6 0 -0.652701 0.130973 0.673715 7 1 0 -0.922042 0.998584 1.285818 8 1 0 -0.518316 -0.698437 1.382599 9 6 0 -1.748749 -0.183528 -0.277157 10 1 0 -1.498527 -0.730703 -1.176398 11 6 0 -3.167303 -0.093908 0.148489 12 1 0 -3.367159 0.838952 0.683659 13 1 0 -3.437605 -0.907213 0.837407 14 1 0 -3.849979 -0.154502 -0.698594 15 6 0 0.633799 1.593211 -0.937962 16 1 0 0.339379 2.489865 -0.393123 17 1 0 -0.102854 1.406457 -1.717506 18 1 0 1.603319 1.770662 -1.402483 19 8 0 1.092701 -0.663919 -0.843358 20 8 0 1.171385 -1.877517 -0.100780 21 1 0 2.122587 -2.014314 -0.060782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089356 0.000000 3 H 1.762422 1.090040 0.000000 4 H 1.775402 1.090620 1.767132 0.000000 5 C 2.167324 1.523461 2.156780 2.160483 0.000000 6 C 2.746710 2.516541 2.777369 3.467746 1.534586 7 H 3.055864 2.726573 2.535281 3.732259 2.141795 8 H 2.446180 2.676183 3.036989 3.678824 2.142567 9 C 4.133750 3.869390 4.182172 4.691614 2.547323 10 H 4.483874 4.212567 4.735049 4.862396 2.762172 11 C 5.268617 5.085192 5.196708 6.001753 3.911134 12 H 5.425485 5.161307 5.040827 6.113550 4.150070 13 H 5.410845 5.445632 5.592462 6.423263 4.427341 14 H 6.205824 5.956133 6.115249 6.796531 4.650656 15 C 3.462487 2.509236 2.769126 2.737424 1.522521 16 H 3.764300 2.764214 2.577179 3.101214 2.147296 17 H 4.301165 3.459521 3.772080 3.732459 2.162176 18 H 3.737604 2.736418 3.095897 2.511696 2.161687 19 O 2.751265 2.432940 3.372406 2.659249 1.438216 20 O 2.594245 2.856903 3.860506 3.203519 2.343402 21 H 2.584392 2.921523 3.993017 2.978520 2.813330 6 7 8 9 10 6 C 0.000000 7 H 1.095429 0.000000 8 H 1.099317 1.747066 0.000000 9 C 1.484718 2.126904 2.129292 0.000000 10 H 2.209258 3.063539 2.740496 1.081964 0.000000 11 C 2.578693 2.743766 2.984228 1.483746 2.223881 12 H 2.805283 2.523227 3.311795 2.141934 3.068454 13 H 2.976628 3.187662 2.977091 2.149001 2.801177 14 H 3.491034 3.720257 3.965754 2.143273 2.467718 15 C 2.527988 2.778385 3.458905 3.044668 3.162948 16 H 2.772496 2.575645 3.748880 3.394224 3.789917 17 H 2.765344 3.139648 3.770124 2.704002 2.609243 18 H 3.476896 3.768358 4.284212 4.039997 3.991164 19 O 2.445361 3.369941 2.747991 2.936869 2.613396 20 O 2.821554 3.817990 2.538845 3.380517 3.098478 21 H 3.583848 4.490062 3.284700 4.287872 4.000590 11 12 13 14 15 11 C 0.000000 12 H 1.093881 0.000000 13 H 1.099608 1.754335 0.000000 14 H 1.089618 1.769376 1.759524 0.000000 15 C 4.298270 4.382491 5.097096 4.818305 0.000000 16 H 4.389310 4.198023 5.226849 4.963538 1.089734 17 H 3.888943 4.091863 4.795958 4.185179 1.088680 18 H 5.351726 5.470441 6.131805 5.825820 1.089604 19 O 4.410931 4.947803 4.838165 4.970971 2.305250 20 O 4.697618 5.347236 4.802549 5.342309 3.610516 21 H 5.631580 6.231583 5.740049 6.287866 4.000021 16 17 18 19 20 16 H 0.000000 17 H 1.767295 0.000000 18 H 1.770199 1.772826 0.000000 19 O 3.273616 2.545573 2.549615 0.000000 20 O 4.455527 3.875819 3.897462 1.424933 0.000000 21 H 4.855709 4.404429 4.049178 1.869935 0.961821 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 -1.847404 0.184675 1.771769 2 6 0 -1.771884 -0.664604 1.093743 3 1 0 -1.517345 -1.544381 1.684834 4 1 0 -2.742844 -0.835402 0.627357 5 6 0 -0.708024 -0.421689 0.030669 6 6 0 0.652507 -0.132411 0.678920 7 1 0 0.926914 -1.001267 1.286994 8 1 0 0.514901 0.693303 1.391492 9 6 0 1.745789 0.191562 -0.271956 10 1 0 1.491729 0.741303 -1.168552 11 6 0 3.165303 0.107176 0.151554 12 1 0 3.370451 -0.826946 0.682504 13 1 0 3.432433 0.918878 0.843593 14 1 0 3.846606 0.174756 -0.696104 15 6 0 -0.628749 -1.594156 -0.937375 16 1 0 -0.329204 -2.491644 -0.396719 17 1 0 0.105990 -1.400438 -1.717025 18 1 0 -1.597959 -1.774442 -1.401450 19 8 0 -1.098716 0.660247 -0.832604 20 8 0 -1.182484 1.870274 -0.084773 21 1 0 -2.134302 2.002177 -0.043020 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7403929 1.3470371 1.1542271 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 412.8008420106 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 = 412.7879300820 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.64D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p11-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000258 -0.000062 0.000008 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -386.795577072 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003858 0.000024753 -0.000024901 2 6 0.000021430 -0.000019595 0.000011769 3 1 0.000005207 -0.000018065 -0.000024606 4 1 -0.000026194 -0.000007091 0.000017341 5 6 -0.000016903 0.000032307 0.000066206 6 6 0.000015730 -0.000061507 -0.000016934 7 1 0.000011960 -0.000002629 -0.000021266 8 1 -0.000030483 0.000040334 -0.000002634 9 6 -0.000004940 -0.000041415 0.000023112 10 1 -0.000008980 0.000074541 -0.000013486 11 6 -0.000011675 -0.000048698 -0.000012484 12 1 -0.000002808 -0.000005298 -0.000022675 13 1 0.000027121 0.000045983 0.000003824 14 1 0.000019860 -0.000007795 0.000031998 15 6 0.000008532 -0.000007049 -0.000011584 16 1 0.000004017 -0.000030478 -0.000019215 17 1 0.000022590 0.000018868 0.000012163 18 1 -0.000023515 -0.000000178 0.000010055 19 8 -0.000005985 0.000017674 -0.000022270 20 8 0.000099547 -0.000030841 0.000021750 21 1 -0.000108369 0.000026180 -0.000006164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108369 RMS 0.000031105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110801 RMS 0.000020014 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= -1.02D-06 DEPred=-6.57D-07 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 8.4853D-01 3.8517D-02 Trust test= 1.56D+00 RLast= 1.28D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00167 0.00272 0.00326 0.00356 0.00737 Eigenvalues --- 0.00844 0.00958 0.01035 0.03865 0.04409 Eigenvalues --- 0.05446 0.05542 0.05598 0.05665 0.05707 Eigenvalues --- 0.05723 0.06918 0.07080 0.07234 0.09804 Eigenvalues --- 0.13192 0.15375 0.15664 0.15804 0.15982 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16017 Eigenvalues --- 0.16049 0.16129 0.16410 0.17084 0.21914 Eigenvalues --- 0.22539 0.26248 0.28584 0.29209 0.30733 Eigenvalues --- 0.32989 0.33010 0.33225 0.33578 0.33667 Eigenvalues --- 0.34011 0.34079 0.34099 0.34154 0.34261 Eigenvalues --- 0.34316 0.34378 0.35112 0.36034 0.37458 Eigenvalues --- 0.46333 0.60339 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.70282931D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.21611 -1.14382 -0.05801 -0.01428 Iteration 1 RMS(Cart)= 0.00573078 RMS(Int)= 0.00001633 Iteration 2 RMS(Cart)= 0.00002496 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05859 -0.00003 0.00015 -0.00008 0.00007 2.05866 R2 2.05988 -0.00003 0.00023 -0.00008 0.00015 2.06002 R3 2.06097 -0.00003 0.00020 -0.00009 0.00011 2.06108 R4 2.87892 -0.00001 -0.00006 -0.00001 -0.00007 2.87885 R5 2.89995 -0.00003 -0.00001 -0.00019 -0.00019 2.89976 R6 2.87715 -0.00001 -0.00018 -0.00011 -0.00030 2.87685 R7 2.71783 -0.00001 0.00057 0.00011 0.00068 2.71852 R8 2.07006 -0.00002 0.00021 0.00001 0.00022 2.07028 R9 2.07741 -0.00004 0.00018 -0.00013 0.00006 2.07746 R10 2.80571 -0.00002 0.00003 -0.00011 -0.00008 2.80563 R11 2.04462 -0.00003 0.00004 -0.00012 -0.00008 2.04454 R12 2.80387 -0.00003 0.00005 -0.00015 -0.00010 2.80377 R13 2.06714 -0.00002 0.00026 0.00003 0.00029 2.06742 R14 2.07796 -0.00004 0.00018 -0.00014 0.00005 2.07800 R15 2.05908 -0.00004 0.00018 -0.00014 0.00004 2.05912 R16 2.05930 -0.00004 0.00020 -0.00013 0.00007 2.05937 R17 2.05731 -0.00003 0.00015 -0.00008 0.00007 2.05737 R18 2.05905 -0.00003 0.00017 -0.00006 0.00010 2.05916 R19 2.69273 0.00001 0.00051 -0.00017 0.00034 2.69307 R20 1.81758 -0.00011 0.00044 -0.00018 0.00027 1.81784 A1 1.88379 0.00001 -0.00008 -0.00002 -0.00009 1.88370 A2 1.90343 -0.00001 0.00014 -0.00001 0.00013 1.90357 A3 1.93737 0.00000 -0.00002 0.00015 0.00012 1.93750 A4 1.88955 0.00000 0.00001 -0.00007 -0.00006 1.88950 A5 1.92199 -0.00001 -0.00004 -0.00008 -0.00013 1.92186 A6 1.92652 0.00001 0.00000 0.00002 0.00002 1.92654 A7 1.93307 0.00001 -0.00008 0.00012 0.00004 1.93311 A8 1.93611 -0.00001 -0.00027 -0.00002 -0.00030 1.93582 A9 1.92741 0.00000 -0.00010 -0.00013 -0.00023 1.92718 A10 1.94721 0.00001 0.00024 0.00041 0.00065 1.94786 A11 1.93113 -0.00001 -0.00001 -0.00026 -0.00027 1.93087 A12 1.78423 0.00000 0.00023 -0.00014 0.00008 1.78432 A13 1.88290 -0.00001 0.00001 -0.00003 -0.00003 1.88288 A14 1.88013 0.00000 -0.00003 0.00010 0.00007 1.88021 A15 2.00802 0.00003 -0.00018 0.00025 0.00007 2.00809 A16 1.84139 0.00000 0.00003 -0.00021 -0.00017 1.84121 A17 1.92210 -0.00001 -0.00007 0.00001 -0.00006 1.92204 A18 1.92134 -0.00002 0.00026 -0.00016 0.00010 1.92144 A19 2.05859 0.00002 0.00027 0.00038 0.00064 2.05923 A20 2.10513 -0.00004 -0.00021 -0.00042 -0.00063 2.10450 A21 2.08297 0.00001 0.00009 0.00020 0.00029 2.08327 A22 1.94608 0.00000 0.00006 -0.00005 0.00002 1.94610 A23 1.94988 -0.00001 0.00020 -0.00010 0.00010 1.94998 A24 1.95263 0.00001 -0.00015 0.00016 0.00000 1.95263 A25 1.85389 0.00000 -0.00014 -0.00023 -0.00037 1.85353 A26 1.88946 -0.00001 -0.00008 -0.00009 -0.00017 1.88929 A27 1.86703 0.00001 0.00012 0.00030 0.00042 1.86744 A28 1.91037 0.00000 0.00017 -0.00005 0.00012 1.91049 A29 1.93205 0.00002 -0.00002 0.00032 0.00030 1.93235 A30 1.93040 0.00000 -0.00015 0.00001 -0.00015 1.93026 A31 1.89266 -0.00001 0.00005 -0.00012 -0.00007 1.89259 A32 1.89605 0.00000 0.00012 0.00001 0.00013 1.89618 A33 1.90154 -0.00001 -0.00017 -0.00017 -0.00034 1.90120 A34 1.91747 -0.00003 0.00004 -0.00002 0.00002 1.91749 A35 1.76952 -0.00002 -0.00022 0.00008 -0.00014 1.76938 D1 0.99484 -0.00001 -0.00110 -0.00148 -0.00258 0.99226 D2 -3.11610 0.00001 -0.00104 -0.00088 -0.00192 -3.11802 D3 -1.15064 0.00000 -0.00097 -0.00114 -0.00211 -1.15275 D4 -1.09025 -0.00001 -0.00096 -0.00150 -0.00246 -1.09271 D5 1.08199 0.00000 -0.00090 -0.00090 -0.00180 1.08019 D6 3.04745 0.00000 -0.00084 -0.00116 -0.00199 3.04546 D7 3.10755 -0.00001 -0.00094 -0.00137 -0.00232 3.10524 D8 -1.00338 0.00001 -0.00088 -0.00078 -0.00166 -1.00504 D9 0.96208 0.00000 -0.00082 -0.00103 -0.00185 0.96022 D10 1.04362 0.00000 -0.00161 0.00313 0.00153 1.04515 D11 -0.93650 0.00001 -0.00163 0.00334 0.00171 -0.93479 D12 -3.08647 0.00001 -0.00182 0.00329 0.00147 -3.08499 D13 -1.12230 0.00000 -0.00137 0.00278 0.00141 -1.12089 D14 -3.10241 0.00000 -0.00140 0.00298 0.00159 -3.10082 D15 1.03080 0.00000 -0.00158 0.00294 0.00135 1.03216 D16 -3.09625 0.00000 -0.00179 0.00287 0.00108 -3.09516 D17 1.20682 0.00000 -0.00181 0.00307 0.00126 1.20809 D18 -0.94315 0.00000 -0.00200 0.00303 0.00103 -0.94212 D19 -1.09350 -0.00001 -0.00110 -0.00179 -0.00289 -1.09639 D20 3.10437 -0.00001 -0.00126 -0.00180 -0.00306 3.10130 D21 0.99498 -0.00001 -0.00093 -0.00180 -0.00274 0.99224 D22 1.07070 0.00001 -0.00122 -0.00135 -0.00258 1.06812 D23 -1.01462 0.00001 -0.00138 -0.00137 -0.00275 -1.01737 D24 -3.12400 0.00000 -0.00106 -0.00137 -0.00243 -3.12643 D25 3.13487 0.00000 -0.00099 -0.00155 -0.00254 3.13233 D26 1.04955 0.00000 -0.00115 -0.00156 -0.00272 1.04684 D27 -1.05983 -0.00001 -0.00083 -0.00157 -0.00239 -1.06222 D28 1.11179 0.00000 -0.00023 -0.00044 -0.00067 1.11112 D29 -1.03482 0.00000 -0.00007 -0.00032 -0.00039 -1.03521 D30 -3.11038 -0.00001 -0.00047 -0.00059 -0.00107 -3.11145 D31 0.59907 -0.00002 -0.00461 -0.00677 -0.01137 0.58770 D32 -2.83128 -0.00002 -0.00403 -0.00612 -0.01014 -2.84142 D33 2.73119 -0.00001 -0.00479 -0.00662 -0.01141 2.71978 D34 -0.69916 -0.00001 -0.00421 -0.00597 -0.01018 -0.70934 D35 -1.52879 -0.00003 -0.00464 -0.00696 -0.01160 -1.54039 D36 1.32404 -0.00003 -0.00406 -0.00631 -0.01036 1.31368 D37 0.82086 0.00002 0.00382 0.00608 0.00990 0.83076 D38 -1.25070 0.00003 0.00382 0.00646 0.01028 -1.24042 D39 2.93974 0.00002 0.00365 0.00604 0.00968 2.94943 D40 -2.61348 0.00002 0.00444 0.00676 0.01120 -2.60228 D41 1.59814 0.00003 0.00444 0.00715 0.01159 1.60973 D42 -0.49460 0.00002 0.00426 0.00672 0.01099 -0.48361 D43 -1.87806 0.00001 0.00187 0.00100 0.00287 -1.87519 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.023963 0.001800 NO RMS Displacement 0.005731 0.001200 NO Predicted change in Energy=-1.421651D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.843133 -0.203967 1.763289 2 6 0 1.774702 0.647817 1.087596 3 1 0 1.528086 1.528164 1.681334 4 1 0 2.746909 0.811578 0.621152 5 6 0 0.708207 0.417342 0.024446 6 6 0 -0.653682 0.134715 0.672538 7 1 0 -0.922143 1.003431 1.283670 8 1 0 -0.521000 -0.694084 1.382502 9 6 0 -1.749631 -0.179050 -0.278625 10 1 0 -1.498599 -0.718026 -1.182528 11 6 0 -3.167610 -0.099059 0.150658 12 1 0 -3.373204 0.833943 0.683713 13 1 0 -3.429768 -0.912126 0.843034 14 1 0 -3.852127 -0.167183 -0.694390 15 6 0 0.637319 1.594468 -0.938333 16 1 0 0.342205 2.491364 -0.394194 17 1 0 -0.097170 1.408784 -1.720222 18 1 0 1.608361 1.770930 -1.400175 19 8 0 1.090530 -0.664052 -0.843842 20 8 0 1.166912 -1.877778 -0.100889 21 1 0 2.118116 -2.014856 -0.058598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089394 0.000000 3 H 1.762455 1.090117 0.000000 4 H 1.775562 1.090677 1.767204 0.000000 5 C 2.167408 1.523423 2.156712 2.160506 0.000000 6 C 2.745638 2.516464 2.778396 3.467680 1.534484 7 H 3.055257 2.727247 2.537145 3.733321 2.141772 8 H 2.444246 2.675428 3.037506 3.677758 2.142553 9 C 4.132552 3.869262 4.183234 4.691462 2.547254 10 H 4.484336 4.211114 4.733698 4.859762 2.759681 11 C 5.264896 5.085481 5.200038 6.002680 3.912104 12 H 5.427054 5.167078 5.049736 6.120474 4.155250 13 H 5.399245 5.438726 5.589104 6.416520 4.422715 14 H 6.203025 5.958263 6.120863 6.799698 4.653497 15 C 3.462242 2.508820 2.767765 2.737751 1.522365 16 H 3.764615 2.765214 2.577185 3.104063 2.147273 17 H 4.301232 3.459309 3.771776 3.731953 2.162280 18 H 3.736689 2.734604 3.092100 2.510461 2.161486 19 O 2.752312 2.433011 3.372504 2.658436 1.438579 20 O 2.595011 2.856665 3.860986 3.201620 2.343864 21 H 2.583449 2.919165 3.991052 2.974251 2.812531 6 7 8 9 10 6 C 0.000000 7 H 1.095546 0.000000 8 H 1.099346 1.747067 0.000000 9 C 1.484676 2.126914 2.129351 0.000000 10 H 2.209598 3.062327 2.745114 1.081921 0.000000 11 C 2.578147 2.746147 2.979268 1.483693 2.223983 12 H 2.807996 2.529105 3.310324 2.142017 3.066856 13 H 2.971801 3.186173 2.966395 2.149042 2.805351 14 H 3.491372 3.723958 3.960746 2.143243 2.465928 15 C 2.528333 2.778227 3.459111 3.045999 3.157436 16 H 2.771912 2.574441 3.748179 3.394149 3.782884 17 H 2.767355 3.141378 3.772079 2.707406 2.603159 18 H 3.477093 3.767695 4.284129 4.041832 3.986912 19 O 2.445345 3.370113 2.748552 2.936190 2.611744 20 O 2.821858 3.818707 2.539808 3.379865 3.101599 21 H 3.583027 4.489423 3.284226 4.286965 4.003201 11 12 13 14 15 11 C 0.000000 12 H 1.094034 0.000000 13 H 1.099632 1.754235 0.000000 14 H 1.089637 1.769403 1.759830 0.000000 15 C 4.304814 4.392462 5.098773 4.828876 0.000000 16 H 4.396130 4.208704 5.228983 4.974978 1.089771 17 H 3.898895 4.103869 4.802407 4.199488 1.088716 18 H 5.358343 5.480558 6.132986 5.837066 1.089660 19 O 4.409082 4.949983 4.831168 4.969816 2.305481 20 O 4.692035 5.346184 4.790923 5.335646 3.610856 21 H 5.626097 6.230673 5.727825 6.281873 3.999240 16 17 18 19 20 16 H 0.000000 17 H 1.767309 0.000000 18 H 1.770360 1.772686 0.000000 19 O 3.273961 2.544666 2.550842 0.000000 20 O 4.455959 3.875776 3.898217 1.425112 0.000000 21 H 4.855152 4.403385 4.048686 1.870084 0.961961 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 -1.843023 0.191075 1.773860 2 6 0 -1.773063 -0.658385 1.095403 3 1 0 -1.522624 -1.539783 1.685973 4 1 0 -2.745556 -0.823786 0.630133 5 6 0 -0.709155 -0.421221 0.031134 6 6 0 0.652955 -0.136281 0.677747 7 1 0 0.925233 -1.006032 1.285709 8 1 0 0.518877 0.689885 1.390514 9 6 0 1.746248 0.183919 -0.274328 10 1 0 1.491936 0.724898 -1.176115 11 6 0 3.165217 0.107103 0.152253 12 1 0 3.374697 -0.826892 0.682047 13 1 0 3.425997 0.918845 0.846701 14 1 0 3.848044 0.180027 -0.693761 15 6 0 -0.636205 -1.595121 -0.935424 16 1 0 -0.337302 -2.492759 -0.394587 17 1 0 0.096331 -1.404676 -1.717999 18 1 0 -1.607483 -1.773233 -1.396134 19 8 0 -1.096416 0.661643 -0.833124 20 8 0 -1.175357 1.872808 -0.086268 21 1 0 -2.126917 2.006730 -0.041908 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7388055 1.3473998 1.1543716 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 412.7925671638 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 = 412.7796534860 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.64D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p11-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000614 -0.000195 0.001036 Ang= 0.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795578878 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000016482 0.000039885 -0.000049364 2 6 0.000030384 0.000020270 0.000079161 3 1 0.000017602 -0.000055574 -0.000043788 4 1 -0.000062021 -0.000011356 0.000034019 5 6 0.000052838 -0.000176662 0.000045329 6 6 0.000051007 -0.000002313 -0.000043525 7 1 0.000015537 -0.000033314 -0.000010170 8 1 -0.000063785 0.000045135 -0.000020957 9 6 -0.000008661 -0.000058914 0.000009953 10 1 0.000005116 0.000047459 0.000008911 11 6 -0.000088863 0.000001097 -0.000017607 12 1 0.000008808 -0.000042141 -0.000032638 13 1 0.000050319 0.000056014 -0.000023377 14 1 0.000043665 0.000003965 0.000075566 15 6 -0.000017721 0.000033346 -0.000115445 16 1 0.000024027 -0.000054714 -0.000030096 17 1 0.000021653 0.000021277 0.000044115 18 1 -0.000057313 0.000007722 0.000026059 19 8 -0.000024008 0.000043567 0.000111399 20 8 0.000225692 0.000090340 -0.000034650 21 1 -0.000240757 0.000024911 -0.000012895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240757 RMS 0.000064481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241815 RMS 0.000043476 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= -1.81D-06 DEPred=-1.42D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.90D-02 DXNew= 8.4853D-01 1.1700D-01 Trust test= 1.27D+00 RLast= 3.90D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.00284 0.00325 0.00354 0.00743 Eigenvalues --- 0.00847 0.00958 0.01038 0.03873 0.04493 Eigenvalues --- 0.05447 0.05547 0.05609 0.05672 0.05706 Eigenvalues --- 0.05829 0.06953 0.07081 0.07253 0.09879 Eigenvalues --- 0.13254 0.15422 0.15708 0.15926 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16013 Eigenvalues --- 0.16107 0.16251 0.16537 0.17139 0.21859 Eigenvalues --- 0.22709 0.26123 0.28596 0.29268 0.31144 Eigenvalues --- 0.32992 0.33011 0.33190 0.33554 0.33686 Eigenvalues --- 0.33996 0.34083 0.34102 0.34160 0.34298 Eigenvalues --- 0.34367 0.34429 0.35183 0.35574 0.37687 Eigenvalues --- 0.46572 0.60755 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.03797264D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31510 -0.21357 -0.14811 0.03623 0.01036 Iteration 1 RMS(Cart)= 0.00375130 RMS(Int)= 0.00000926 Iteration 2 RMS(Cart)= 0.00001593 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05866 -0.00006 -0.00003 -0.00005 -0.00008 2.05857 R2 2.06002 -0.00007 0.00002 -0.00010 -0.00008 2.05994 R3 2.06108 -0.00007 0.00000 -0.00010 -0.00010 2.06098 R4 2.87885 0.00001 -0.00009 0.00012 0.00003 2.87888 R5 2.89976 -0.00004 -0.00008 -0.00018 -0.00026 2.89950 R6 2.87685 0.00006 -0.00013 0.00011 -0.00002 2.87684 R7 2.71852 -0.00017 0.00023 -0.00026 -0.00003 2.71849 R8 2.07028 -0.00004 0.00003 0.00004 0.00007 2.07036 R9 2.07746 -0.00006 -0.00002 -0.00005 -0.00008 2.07739 R10 2.80563 -0.00002 -0.00007 -0.00005 -0.00011 2.80552 R11 2.04454 -0.00003 -0.00006 -0.00005 -0.00012 2.04442 R12 2.80377 -0.00001 -0.00008 0.00001 -0.00007 2.80371 R13 2.06742 -0.00005 0.00006 0.00000 0.00006 2.06749 R14 2.07800 -0.00007 -0.00003 -0.00011 -0.00013 2.07787 R15 2.05912 -0.00009 -0.00002 -0.00018 -0.00020 2.05891 R16 2.05937 -0.00007 0.00000 -0.00010 -0.00011 2.05926 R17 2.05737 -0.00005 -0.00001 -0.00006 -0.00007 2.05731 R18 2.05916 -0.00006 0.00000 -0.00008 -0.00008 2.05907 R19 2.69307 -0.00012 0.00019 -0.00056 -0.00037 2.69270 R20 1.81784 -0.00024 0.00000 -0.00019 -0.00019 1.81765 A1 1.88370 0.00001 0.00002 -0.00002 0.00000 1.88369 A2 1.90357 -0.00001 0.00004 -0.00005 -0.00001 1.90356 A3 1.93750 0.00001 0.00002 0.00013 0.00015 1.93765 A4 1.88950 0.00000 -0.00002 -0.00005 -0.00007 1.88943 A5 1.92186 0.00000 -0.00008 0.00005 -0.00003 1.92184 A6 1.92654 0.00000 0.00002 -0.00007 -0.00005 1.92649 A7 1.93311 0.00000 0.00004 0.00004 0.00008 1.93319 A8 1.93582 0.00004 -0.00015 0.00017 0.00003 1.93584 A9 1.92718 0.00000 -0.00009 0.00011 0.00002 1.92720 A10 1.94786 -0.00004 0.00018 -0.00019 -0.00001 1.94785 A11 1.93087 0.00002 -0.00006 0.00009 0.00002 1.93089 A12 1.78432 -0.00002 0.00008 -0.00023 -0.00015 1.78416 A13 1.88288 -0.00002 -0.00003 -0.00008 -0.00011 1.88276 A14 1.88021 0.00003 0.00006 0.00043 0.00048 1.88069 A15 2.00809 0.00005 0.00004 0.00020 0.00024 2.00833 A16 1.84121 -0.00001 -0.00006 -0.00029 -0.00035 1.84087 A17 1.92204 -0.00001 -0.00006 -0.00008 -0.00014 1.92190 A18 1.92144 -0.00005 0.00004 -0.00021 -0.00016 1.92128 A19 2.05923 0.00002 0.00020 0.00029 0.00049 2.05972 A20 2.10450 -0.00006 -0.00021 -0.00048 -0.00069 2.10381 A21 2.08327 0.00004 0.00010 0.00037 0.00047 2.08373 A22 1.94610 0.00000 -0.00001 0.00000 0.00000 1.94609 A23 1.94998 -0.00005 0.00001 -0.00026 -0.00025 1.94973 A24 1.95263 0.00003 0.00001 0.00022 0.00023 1.95286 A25 1.85353 0.00001 -0.00011 -0.00018 -0.00029 1.85323 A26 1.88929 -0.00001 -0.00005 -0.00005 -0.00010 1.88918 A27 1.86744 0.00002 0.00015 0.00026 0.00041 1.86785 A28 1.91049 -0.00001 0.00007 -0.00010 -0.00003 1.91047 A29 1.93235 0.00001 0.00008 0.00010 0.00018 1.93253 A30 1.93026 0.00002 -0.00006 0.00014 0.00008 1.93034 A31 1.89259 0.00000 -0.00003 -0.00008 -0.00011 1.89248 A32 1.89618 -0.00001 0.00004 -0.00005 -0.00001 1.89617 A33 1.90120 0.00000 -0.00010 -0.00002 -0.00012 1.90108 A34 1.91749 -0.00006 0.00010 -0.00021 -0.00011 1.91739 A35 1.76938 0.00001 -0.00004 0.00024 0.00020 1.76958 D1 0.99226 0.00002 -0.00072 0.00061 -0.00011 0.99215 D2 -3.11802 0.00001 -0.00057 0.00051 -0.00005 -3.11807 D3 -1.15275 0.00000 -0.00061 0.00040 -0.00021 -1.15296 D4 -1.09271 0.00001 -0.00070 0.00052 -0.00018 -1.09290 D5 1.08019 -0.00001 -0.00055 0.00042 -0.00013 1.08006 D6 3.04546 -0.00001 -0.00059 0.00031 -0.00028 3.04518 D7 3.10524 0.00002 -0.00065 0.00059 -0.00005 3.10518 D8 -1.00504 0.00000 -0.00050 0.00050 0.00000 -1.00504 D9 0.96022 -0.00001 -0.00053 0.00038 -0.00015 0.96007 D10 1.04515 0.00000 0.00029 -0.00213 -0.00184 1.04331 D11 -0.93479 0.00000 0.00035 -0.00197 -0.00162 -0.93641 D12 -3.08499 0.00000 0.00022 -0.00216 -0.00195 -3.08694 D13 -1.12089 -0.00003 0.00032 -0.00224 -0.00192 -1.12281 D14 -3.10082 -0.00002 0.00038 -0.00208 -0.00170 -3.10253 D15 1.03216 -0.00002 0.00025 -0.00228 -0.00203 1.03013 D16 -3.09516 0.00001 0.00016 -0.00190 -0.00174 -3.09690 D17 1.20809 0.00001 0.00022 -0.00174 -0.00152 1.20657 D18 -0.94212 0.00001 0.00009 -0.00194 -0.00185 -0.94396 D19 -1.09639 0.00000 -0.00097 0.00043 -0.00054 -1.09693 D20 3.10130 0.00001 -0.00103 0.00053 -0.00050 3.10081 D21 0.99224 0.00000 -0.00091 0.00039 -0.00052 0.99172 D22 1.06812 0.00001 -0.00089 0.00046 -0.00043 1.06769 D23 -1.01737 0.00001 -0.00096 0.00057 -0.00039 -1.01776 D24 -3.12643 0.00000 -0.00084 0.00043 -0.00041 -3.12684 D25 3.13233 0.00000 -0.00084 0.00035 -0.00050 3.13183 D26 1.04684 0.00001 -0.00090 0.00045 -0.00045 1.04638 D27 -1.06222 -0.00001 -0.00079 0.00031 -0.00048 -1.06270 D28 1.11112 0.00000 -0.00015 0.00018 0.00004 1.11115 D29 -1.03521 -0.00001 -0.00009 0.00000 -0.00009 -1.03530 D30 -3.11145 0.00003 -0.00031 0.00031 0.00000 -3.11145 D31 0.58770 0.00001 -0.00371 -0.00437 -0.00808 0.57961 D32 -2.84142 0.00001 -0.00334 -0.00362 -0.00696 -2.84838 D33 2.71978 0.00001 -0.00377 -0.00440 -0.00817 2.71161 D34 -0.70934 0.00001 -0.00340 -0.00365 -0.00704 -0.71639 D35 -1.54039 -0.00004 -0.00385 -0.00492 -0.00877 -1.54916 D36 1.31368 -0.00003 -0.00348 -0.00416 -0.00764 1.30603 D37 0.83076 0.00000 0.00330 0.00412 0.00742 0.83818 D38 -1.24042 0.00002 0.00344 0.00452 0.00796 -1.23246 D39 2.94943 0.00001 0.00323 0.00422 0.00745 2.95688 D40 -2.60228 0.00000 0.00369 0.00487 0.00856 -2.59372 D41 1.60973 0.00002 0.00383 0.00527 0.00910 1.61883 D42 -0.48361 0.00001 0.00362 0.00496 0.00859 -0.47502 D43 -1.87519 -0.00001 0.00144 -0.00300 -0.00156 -1.87675 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.022030 0.001800 NO RMS Displacement 0.003751 0.001200 NO Predicted change in Energy=-6.737361D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.841632 -0.203678 1.764444 2 6 0 1.774265 0.647649 1.088140 3 1 0 1.527949 1.528559 1.681087 4 1 0 2.746865 0.810395 0.622284 5 6 0 0.708354 0.417400 0.024336 6 6 0 -0.654132 0.136113 0.671433 7 1 0 -0.921469 1.004624 1.283418 8 1 0 -0.523491 -0.693483 1.380782 9 6 0 -1.750337 -0.174811 -0.280274 10 1 0 -1.499251 -0.706368 -1.188473 11 6 0 -3.167659 -0.101370 0.152210 12 1 0 -3.376560 0.831082 0.685011 13 1 0 -3.423845 -0.914867 0.846203 14 1 0 -3.853912 -0.173505 -0.690955 15 6 0 0.639037 1.594019 -0.939165 16 1 0 0.343690 2.491272 -0.395856 17 1 0 -0.094611 1.408402 -1.721810 18 1 0 1.610593 1.769878 -1.400049 19 8 0 1.090540 -0.664620 -0.843209 20 8 0 1.165499 -1.877841 -0.099662 21 1 0 2.116389 -2.016494 -0.057760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089351 0.000000 3 H 1.762382 1.090073 0.000000 4 H 1.775478 1.090623 1.767083 0.000000 5 C 2.167495 1.523437 2.156672 2.160444 0.000000 6 C 2.745719 2.516432 2.778451 3.467544 1.534349 7 H 3.053868 2.726270 2.536197 3.732493 2.141598 8 H 2.445591 2.676558 3.039089 3.678614 2.142767 9 C 4.133273 3.869343 4.182770 4.691489 2.547285 10 H 4.487083 4.210966 4.732146 4.858900 2.758129 11 C 5.263341 5.085234 5.200275 6.002823 3.912665 12 H 5.428207 5.169832 5.053004 6.123782 4.158623 13 H 5.392050 5.433263 5.584588 6.411266 4.418763 14 H 6.202347 5.959518 6.122747 6.801685 4.655650 15 C 3.462290 2.508849 2.767701 2.737723 1.522357 16 H 3.764769 2.765454 2.577397 3.104385 2.147205 17 H 4.301373 3.459373 3.771849 3.731806 2.162375 18 H 3.736619 2.734460 3.091677 2.510289 2.161505 19 O 2.752537 2.433031 3.372452 2.658337 1.438564 20 O 2.595162 2.856496 3.860829 3.201334 2.343606 21 H 2.584999 2.920239 3.992149 2.975107 2.813030 6 7 8 9 10 6 C 0.000000 7 H 1.095585 0.000000 8 H 1.099306 1.746836 0.000000 9 C 1.484615 2.126787 2.129149 0.000000 10 H 2.209807 3.061302 2.748334 1.081860 0.000000 11 C 2.577558 2.747403 2.975165 1.483657 2.224194 12 H 2.809765 2.532919 3.308836 2.142008 3.065613 13 H 2.967560 3.183942 2.957505 2.148782 2.808459 14 H 3.491497 3.726306 3.956535 2.143289 2.464933 15 C 2.528201 2.778927 3.459233 3.044997 3.150589 16 H 2.771557 2.575016 3.748481 3.392095 3.774861 17 H 2.767561 3.142948 3.771994 2.706662 2.594169 18 H 3.476954 3.768016 4.284330 4.041233 3.980915 19 O 2.445239 3.370029 2.748102 2.937241 2.613037 20 O 2.821640 3.817977 2.539115 3.381572 3.107853 21 H 3.583465 4.489375 3.284620 4.288691 4.008464 11 12 13 14 15 11 C 0.000000 12 H 1.094067 0.000000 13 H 1.099561 1.754011 0.000000 14 H 1.089530 1.769277 1.759952 0.000000 15 C 4.307711 4.398300 5.097947 4.834495 0.000000 16 H 4.399061 4.214827 5.228653 4.980761 1.089715 17 H 3.903202 4.110630 4.803756 4.206832 1.088681 18 H 5.361228 5.486393 6.131808 5.842976 1.089616 19 O 4.409123 4.952531 4.826635 4.971114 2.305323 20 O 4.689941 5.346426 4.783728 5.333748 3.610504 21 H 5.624317 6.231603 5.720570 6.280289 3.999405 16 17 18 19 20 16 H 0.000000 17 H 1.767164 0.000000 18 H 1.770271 1.772545 0.000000 19 O 3.273770 2.544395 2.550942 0.000000 20 O 4.455587 3.875389 3.898073 1.424916 0.000000 21 H 4.855587 4.403123 4.048972 1.869988 0.961859 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 -1.841311 0.193814 1.774978 2 6 0 -1.772880 -0.656022 1.096907 3 1 0 -1.523028 -1.537390 1.687690 4 1 0 -2.745905 -0.820546 0.632566 5 6 0 -0.709611 -0.420795 0.031549 6 6 0 0.653314 -0.137007 0.676626 7 1 0 0.924188 -1.005956 1.286431 8 1 0 0.521731 0.690860 1.387819 9 6 0 1.746865 0.178762 -0.276537 10 1 0 1.492609 0.711372 -1.183234 11 6 0 3.165196 0.108387 0.153142 12 1 0 3.377662 -0.824510 0.683749 13 1 0 3.420453 0.921249 0.848221 14 1 0 3.849659 0.184032 -0.691170 15 6 0 -0.638878 -1.595363 -0.934349 16 1 0 -0.340044 -2.492844 -0.393328 17 1 0 0.092782 -1.406224 -1.718011 18 1 0 -1.610813 -1.773006 -1.393746 19 8 0 -1.096401 0.661837 -0.833187 20 8 0 -1.173292 1.873414 -0.087161 21 1 0 -2.124479 2.009370 -0.043206 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7385760 1.3473066 1.1544569 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 412.8008372953 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 = 412.7879230324 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.63D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p11-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000476 -0.000118 0.000297 Ang= 0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795579683 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000008014 0.000011964 -0.000042427 2 6 0.000009055 0.000028082 0.000060576 3 1 0.000008543 -0.000031970 -0.000028488 4 1 -0.000030726 -0.000012307 0.000018590 5 6 0.000066266 -0.000174652 0.000015652 6 6 0.000038706 0.000033828 -0.000030625 7 1 0.000006313 -0.000020260 0.000000092 8 1 -0.000031169 0.000027270 -0.000010405 9 6 -0.000010167 -0.000053218 -0.000000112 10 1 0.000002046 0.000005513 0.000002663 11 6 -0.000072571 0.000008523 -0.000011144 12 1 0.000010864 -0.000022895 -0.000019739 13 1 0.000032345 0.000026489 -0.000011093 14 1 0.000021805 0.000004355 0.000043180 15 6 -0.000016650 0.000051790 -0.000101484 16 1 0.000015544 -0.000020226 -0.000011265 17 1 0.000013701 0.000014125 0.000037657 18 1 -0.000025843 0.000005939 0.000022581 19 8 -0.000029853 0.000104442 0.000066673 20 8 0.000123801 -0.000018726 0.000010552 21 1 -0.000140024 0.000031934 -0.000011436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174652 RMS 0.000046194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143139 RMS 0.000028146 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= -8.05D-07 DEPred=-6.74D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.84D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00078 0.00324 0.00347 0.00384 0.00753 Eigenvalues --- 0.00861 0.00963 0.01038 0.03916 0.04483 Eigenvalues --- 0.05446 0.05548 0.05645 0.05674 0.05714 Eigenvalues --- 0.05840 0.06962 0.07079 0.07233 0.09843 Eigenvalues --- 0.13240 0.15422 0.15808 0.15929 0.15992 Eigenvalues --- 0.16000 0.16000 0.16006 0.16014 0.16089 Eigenvalues --- 0.16124 0.16157 0.16487 0.17210 0.21710 Eigenvalues --- 0.22778 0.26120 0.28514 0.29334 0.31540 Eigenvalues --- 0.32979 0.33021 0.33174 0.33558 0.33680 Eigenvalues --- 0.34077 0.34093 0.34142 0.34175 0.34301 Eigenvalues --- 0.34364 0.34715 0.35033 0.35748 0.38867 Eigenvalues --- 0.45972 0.55569 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.30928819D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11913 0.23407 -1.04618 0.64131 0.05168 Iteration 1 RMS(Cart)= 0.00239754 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05857 -0.00004 -0.00007 -0.00003 -0.00010 2.05847 R2 2.05994 -0.00004 -0.00009 -0.00001 -0.00010 2.05984 R3 2.06098 -0.00004 -0.00008 -0.00001 -0.00010 2.06088 R4 2.87888 0.00000 0.00004 -0.00010 -0.00006 2.87882 R5 2.89950 -0.00002 -0.00006 -0.00012 -0.00018 2.89932 R6 2.87684 0.00007 0.00002 0.00015 0.00017 2.87700 R7 2.71849 -0.00014 -0.00011 -0.00014 -0.00025 2.71824 R8 2.07036 -0.00002 -0.00003 0.00005 0.00001 2.07037 R9 2.07739 -0.00003 -0.00009 0.00001 -0.00007 2.07731 R10 2.80552 0.00002 -0.00004 0.00003 -0.00001 2.80550 R11 2.04442 0.00000 -0.00006 0.00001 -0.00005 2.04437 R12 2.80371 0.00001 -0.00006 0.00005 -0.00001 2.80370 R13 2.06749 -0.00003 -0.00004 0.00001 -0.00002 2.06746 R14 2.07787 -0.00003 -0.00010 0.00000 -0.00010 2.07777 R15 2.05891 -0.00005 -0.00011 -0.00005 -0.00017 2.05875 R16 2.05926 -0.00003 -0.00010 0.00005 -0.00006 2.05921 R17 2.05731 -0.00004 -0.00007 -0.00003 -0.00010 2.05721 R18 2.05907 -0.00003 -0.00007 -0.00002 -0.00009 2.05899 R19 2.69270 -0.00001 -0.00028 0.00023 -0.00005 2.69265 R20 1.81765 -0.00014 -0.00019 -0.00004 -0.00023 1.81742 A1 1.88369 0.00002 0.00001 0.00015 0.00016 1.88386 A2 1.90356 0.00000 -0.00004 -0.00003 -0.00008 1.90348 A3 1.93765 -0.00001 0.00008 -0.00018 -0.00010 1.93755 A4 1.88943 0.00000 -0.00004 0.00007 0.00003 1.88946 A5 1.92184 0.00000 -0.00002 0.00005 0.00003 1.92186 A6 1.92649 0.00000 0.00001 -0.00005 -0.00004 1.92645 A7 1.93319 0.00000 0.00007 -0.00010 -0.00003 1.93316 A8 1.93584 0.00001 0.00006 -0.00007 -0.00001 1.93584 A9 1.92720 0.00000 -0.00004 0.00012 0.00009 1.92729 A10 1.94785 -0.00001 0.00010 -0.00027 -0.00017 1.94767 A11 1.93089 0.00001 -0.00010 0.00021 0.00011 1.93100 A12 1.78416 0.00000 -0.00011 0.00014 0.00003 1.78419 A13 1.88276 -0.00002 -0.00003 -0.00002 -0.00005 1.88271 A14 1.88069 0.00001 0.00011 0.00016 0.00027 1.88096 A15 2.00833 0.00006 0.00018 0.00013 0.00032 2.00865 A16 1.84087 0.00000 -0.00014 -0.00015 -0.00028 1.84058 A17 1.92190 0.00000 -0.00001 0.00003 0.00003 1.92193 A18 1.92128 -0.00005 -0.00014 -0.00018 -0.00032 1.92096 A19 2.05972 0.00001 0.00013 0.00011 0.00024 2.05996 A20 2.10381 -0.00004 -0.00017 -0.00030 -0.00048 2.10333 A21 2.08373 0.00002 0.00011 0.00017 0.00028 2.08402 A22 1.94609 -0.00001 -0.00003 -0.00003 -0.00006 1.94603 A23 1.94973 -0.00003 -0.00011 -0.00016 -0.00027 1.94946 A24 1.95286 0.00003 0.00013 0.00008 0.00021 1.95307 A25 1.85323 0.00001 -0.00009 -0.00003 -0.00012 1.85311 A26 1.88918 0.00000 -0.00003 0.00000 -0.00003 1.88916 A27 1.86785 0.00001 0.00013 0.00014 0.00026 1.86811 A28 1.91047 -0.00001 -0.00006 0.00003 -0.00002 1.91044 A29 1.93253 0.00000 0.00015 -0.00012 0.00003 1.93256 A30 1.93034 0.00001 0.00005 -0.00002 0.00003 1.93037 A31 1.89248 0.00000 -0.00007 0.00002 -0.00005 1.89243 A32 1.89617 -0.00001 -0.00003 -0.00005 -0.00008 1.89609 A33 1.90108 0.00001 -0.00005 0.00014 0.00009 1.90117 A34 1.91739 -0.00002 -0.00004 0.00000 -0.00004 1.91735 A35 1.76958 -0.00002 0.00013 -0.00024 -0.00010 1.76947 D1 0.99215 0.00002 -0.00025 0.00128 0.00104 0.99319 D2 -3.11807 0.00001 -0.00002 0.00081 0.00078 -3.11729 D3 -1.15296 0.00001 -0.00014 0.00100 0.00086 -1.15210 D4 -1.09290 0.00001 -0.00030 0.00118 0.00088 -1.09202 D5 1.08006 0.00000 -0.00008 0.00070 0.00063 1.08069 D6 3.04518 0.00000 -0.00019 0.00090 0.00070 3.04588 D7 3.10518 0.00000 -0.00024 0.00109 0.00085 3.10603 D8 -1.00504 -0.00001 -0.00002 0.00061 0.00059 -1.00445 D9 0.96007 0.00000 -0.00014 0.00081 0.00067 0.96074 D10 1.04331 0.00000 0.00116 0.00070 0.00186 1.04516 D11 -0.93641 0.00001 0.00128 0.00080 0.00208 -0.93433 D12 -3.08694 0.00002 0.00125 0.00082 0.00207 -3.08487 D13 -1.12281 -0.00001 0.00095 0.00106 0.00202 -1.12080 D14 -3.10253 0.00000 0.00107 0.00117 0.00224 -3.10029 D15 1.03013 0.00001 0.00105 0.00118 0.00223 1.03236 D16 -3.09690 0.00000 0.00109 0.00093 0.00202 -3.09488 D17 1.20657 0.00001 0.00121 0.00103 0.00224 1.20881 D18 -0.94396 0.00002 0.00119 0.00105 0.00223 -0.94173 D19 -1.09693 0.00001 -0.00047 0.00114 0.00067 -1.09626 D20 3.10081 0.00001 -0.00043 0.00116 0.00073 3.10153 D21 0.99172 0.00000 -0.00051 0.00108 0.00058 0.99230 D22 1.06769 0.00000 -0.00026 0.00075 0.00050 1.06819 D23 -1.01776 0.00001 -0.00022 0.00078 0.00056 -1.01720 D24 -3.12684 -0.00001 -0.00030 0.00070 0.00040 -3.12644 D25 3.13183 0.00000 -0.00039 0.00095 0.00056 3.13239 D26 1.04638 0.00001 -0.00036 0.00098 0.00062 1.04700 D27 -1.06270 -0.00001 -0.00044 0.00090 0.00046 -1.06224 D28 1.11115 0.00000 -0.00004 0.00042 0.00037 1.11153 D29 -1.03530 0.00000 -0.00004 0.00032 0.00028 -1.03502 D30 -3.11145 0.00001 -0.00005 0.00046 0.00042 -3.11103 D31 0.57961 0.00001 -0.00238 -0.00063 -0.00300 0.57661 D32 -2.84838 0.00000 -0.00210 -0.00069 -0.00278 -2.85117 D33 2.71161 0.00002 -0.00229 -0.00053 -0.00282 2.70879 D34 -0.71639 0.00002 -0.00201 -0.00059 -0.00260 -0.71899 D35 -1.54916 -0.00001 -0.00254 -0.00079 -0.00333 -1.55249 D36 1.30603 -0.00002 -0.00226 -0.00086 -0.00312 1.30291 D37 0.83818 0.00000 0.00218 0.00165 0.00382 0.84200 D38 -1.23246 0.00002 0.00238 0.00181 0.00419 -1.22827 D39 2.95688 0.00001 0.00221 0.00169 0.00390 2.96077 D40 -2.59372 0.00000 0.00246 0.00157 0.00403 -2.58969 D41 1.61883 0.00001 0.00267 0.00173 0.00440 1.62323 D42 -0.47502 0.00000 0.00249 0.00161 0.00411 -0.47092 D43 -1.87675 0.00000 0.00088 -0.00085 0.00003 -1.87672 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.012555 0.001800 NO RMS Displacement 0.002398 0.001200 NO Predicted change in Energy=-2.762518D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.841139 -0.205100 1.763804 2 6 0 1.774214 0.646874 1.088358 3 1 0 1.528156 1.527355 1.681955 4 1 0 2.746914 0.809573 0.622812 5 6 0 0.708452 0.417904 0.024173 6 6 0 -0.654430 0.137880 0.670762 7 1 0 -0.921921 1.007378 1.281291 8 1 0 -0.524669 -0.690507 1.381622 9 6 0 -1.750318 -0.174523 -0.280814 10 1 0 -1.498772 -0.705169 -1.189385 11 6 0 -3.167457 -0.103351 0.152638 12 1 0 -3.378288 0.830332 0.682489 13 1 0 -3.420529 -0.915038 0.849799 14 1 0 -3.854360 -0.180149 -0.689473 15 6 0 0.640399 1.595008 -0.938964 16 1 0 0.346302 2.492406 -0.395275 17 1 0 -0.093652 1.410643 -1.721454 18 1 0 1.612043 1.769884 -1.399924 19 8 0 1.089813 -0.664064 -0.843578 20 8 0 1.162955 -1.877660 -0.100513 21 1 0 2.113555 -2.017320 -0.058189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089296 0.000000 3 H 1.762401 1.090022 0.000000 4 H 1.775345 1.090572 1.767021 0.000000 5 C 2.167356 1.523406 2.156626 2.160347 0.000000 6 C 2.745950 2.516301 2.777919 3.467363 1.534255 7 H 3.055719 2.726963 2.536491 3.732702 2.141481 8 H 2.445145 2.675716 3.036973 3.678218 2.142856 9 C 4.132791 3.869321 4.182970 4.691489 2.547456 10 H 4.486246 4.210531 4.731918 4.858430 2.757871 11 C 5.262343 5.085128 5.200654 6.002856 3.912912 12 H 5.429897 5.171718 5.055489 6.125527 4.159918 13 H 5.387446 5.429718 5.580973 6.408054 4.416659 14 H 6.201444 5.960327 6.124600 6.802827 4.656845 15 C 3.462242 2.508890 2.768014 2.737418 1.522445 16 H 3.764665 2.765156 2.577399 3.103444 2.147242 17 H 4.301286 3.459380 3.771879 3.731713 2.162433 18 H 3.736606 2.734776 3.092545 2.510297 2.161569 19 O 2.752015 2.432970 3.372356 2.658550 1.438431 20 O 2.594816 2.856628 3.860659 3.202084 2.343445 21 H 2.584185 2.920214 3.991931 2.975941 2.812724 6 7 8 9 10 6 C 0.000000 7 H 1.095593 0.000000 8 H 1.099266 1.746622 0.000000 9 C 1.484608 2.126806 2.128884 0.000000 10 H 2.209930 3.061015 2.749394 1.081833 0.000000 11 C 2.577198 2.747729 2.973127 1.483655 2.224347 12 H 2.810521 2.534492 3.308305 2.141955 3.065005 13 H 2.965130 3.181967 2.952839 2.148548 2.809888 14 H 3.491552 3.727376 3.954332 2.143368 2.464621 15 C 2.528047 2.777712 3.459203 3.046297 3.151123 16 H 2.771587 2.573825 3.747919 3.394322 3.776161 17 H 2.767145 3.140880 3.772226 2.707902 2.595018 18 H 3.476792 3.767135 4.284398 4.042103 3.980877 19 O 2.445143 3.369846 2.749322 2.936442 2.611904 20 O 2.821375 3.818315 2.540498 3.379400 3.105667 21 H 3.583016 4.489668 3.285379 4.286604 4.006276 11 12 13 14 15 11 C 0.000000 12 H 1.094055 0.000000 13 H 1.099507 1.753880 0.000000 14 H 1.089442 1.769179 1.760009 0.000000 15 C 4.309964 4.400418 5.098151 4.839037 0.000000 16 H 4.402803 4.218606 5.229714 4.987450 1.089685 17 H 3.905468 4.111512 4.805023 4.211713 1.088628 18 H 5.363123 5.488407 6.131627 5.847130 1.089569 19 O 4.408083 4.952376 4.824282 4.970188 2.305316 20 O 4.686654 5.345016 4.778919 5.329340 3.610469 21 H 5.621105 6.230415 5.715379 6.276124 3.999359 16 17 18 19 20 16 H 0.000000 17 H 1.767066 0.000000 18 H 1.770158 1.772521 0.000000 19 O 3.273697 2.544732 2.550755 0.000000 20 O 4.455478 3.875493 3.898042 1.424890 0.000000 21 H 4.855352 4.403310 4.049035 1.869809 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 -1.840609 0.196904 1.774825 2 6 0 -1.773558 -0.653538 1.097463 3 1 0 -1.524743 -1.534821 1.688715 4 1 0 -2.746915 -0.816980 0.633554 5 6 0 -0.710368 -0.420464 0.031598 6 6 0 0.653332 -0.139387 0.676002 7 1 0 0.923594 -1.009685 1.284166 8 1 0 0.523559 0.687283 1.388856 9 6 0 1.746729 0.176936 -0.277142 10 1 0 1.492401 0.709035 -1.184088 11 6 0 3.164871 0.107361 0.153281 12 1 0 3.378422 -0.827054 0.680748 13 1 0 3.417932 0.918035 0.851624 14 1 0 3.849922 0.187129 -0.690061 15 6 0 -0.642202 -1.595432 -0.934136 16 1 0 -0.345421 -2.493444 -0.392926 17 1 0 0.089929 -1.408138 -1.717728 18 1 0 -1.614473 -1.771059 -1.393488 19 8 0 -1.095398 0.662639 -0.833112 20 8 0 -1.169165 1.874549 -0.087361 21 1 0 -2.119921 2.012443 -0.042814 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7378736 1.3477704 1.1546939 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 412.8183572123 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 = 412.8054424849 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.63D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p11-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 -0.000063 0.000532 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -386.795580093 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004375 -0.000006128 -0.000007923 2 6 0.000012927 0.000018933 0.000021277 3 1 0.000001238 -0.000012867 -0.000004086 4 1 0.000000687 -0.000001321 0.000006192 5 6 0.000030623 -0.000092660 -0.000013025 6 6 0.000004750 0.000018373 -0.000005067 7 1 0.000000253 -0.000008184 0.000001081 8 1 -0.000013925 -0.000004765 0.000003641 9 6 -0.000002926 -0.000018718 -0.000014618 10 1 0.000004121 -0.000000076 0.000001048 11 6 -0.000030534 0.000009695 -0.000000573 12 1 0.000003512 -0.000000491 -0.000005120 13 1 0.000009694 0.000004092 0.000002627 14 1 0.000001890 0.000000013 0.000008899 15 6 -0.000015004 0.000024398 -0.000051263 16 1 0.000011027 -0.000006079 0.000003020 17 1 -0.000004756 -0.000000022 0.000007302 18 1 -0.000001600 0.000002821 0.000003604 19 8 -0.000013115 0.000087076 0.000030521 20 8 0.000018685 -0.000013745 0.000013588 21 1 -0.000021924 -0.000000345 -0.000001123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092660 RMS 0.000020764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085735 RMS 0.000012713 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= -4.10D-07 DEPred=-2.76D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.42D-02 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00089 0.00293 0.00329 0.00422 0.00749 Eigenvalues --- 0.00828 0.00961 0.01036 0.03964 0.04442 Eigenvalues --- 0.05444 0.05525 0.05584 0.05682 0.05707 Eigenvalues --- 0.05817 0.06943 0.07078 0.07174 0.09708 Eigenvalues --- 0.13001 0.15397 0.15556 0.15818 0.15976 Eigenvalues --- 0.15992 0.16000 0.16009 0.16017 0.16050 Eigenvalues --- 0.16138 0.16183 0.16484 0.17239 0.21203 Eigenvalues --- 0.22695 0.26076 0.28486 0.29167 0.31461 Eigenvalues --- 0.32970 0.33021 0.33240 0.33573 0.33673 Eigenvalues --- 0.34018 0.34090 0.34105 0.34176 0.34315 Eigenvalues --- 0.34384 0.34623 0.34958 0.35854 0.38492 Eigenvalues --- 0.44397 0.55127 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.41274352D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.56232 -0.49453 -0.26541 0.31985 -0.12223 Iteration 1 RMS(Cart)= 0.00123495 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05847 0.00000 -0.00007 0.00005 -0.00002 2.05845 R2 2.05984 -0.00001 -0.00007 0.00001 -0.00006 2.05978 R3 2.06088 0.00000 -0.00007 0.00005 -0.00002 2.06086 R4 2.87882 0.00002 -0.00003 0.00008 0.00005 2.87887 R5 2.89932 0.00002 -0.00008 0.00008 0.00000 2.89932 R6 2.87700 0.00004 0.00013 0.00005 0.00018 2.87718 R7 2.71824 -0.00009 -0.00023 -0.00011 -0.00034 2.71790 R8 2.07037 -0.00001 -0.00002 0.00000 -0.00001 2.07036 R9 2.07731 0.00000 -0.00005 0.00006 0.00001 2.07732 R10 2.80550 0.00002 0.00000 0.00004 0.00004 2.80554 R11 2.04437 0.00000 -0.00002 0.00000 -0.00002 2.04434 R12 2.80370 0.00002 0.00001 0.00004 0.00005 2.80375 R13 2.06746 0.00000 -0.00005 0.00004 -0.00001 2.06746 R14 2.07777 0.00000 -0.00007 0.00003 -0.00003 2.07773 R15 2.05875 -0.00001 -0.00010 0.00004 -0.00007 2.05868 R16 2.05921 -0.00001 -0.00004 0.00001 -0.00003 2.05918 R17 2.05721 0.00000 -0.00006 0.00004 -0.00002 2.05719 R18 2.05899 0.00000 -0.00007 0.00004 -0.00003 2.05896 R19 2.69265 0.00002 -0.00006 0.00016 0.00010 2.69275 R20 1.81742 -0.00002 -0.00017 0.00008 -0.00008 1.81734 A1 1.88386 0.00000 0.00011 -0.00003 0.00008 1.88393 A2 1.90348 0.00000 -0.00006 -0.00002 -0.00007 1.90341 A3 1.93755 -0.00001 -0.00008 -0.00005 -0.00013 1.93742 A4 1.88946 0.00000 0.00003 0.00002 0.00005 1.88951 A5 1.92186 0.00000 0.00003 0.00000 0.00003 1.92189 A6 1.92645 0.00001 -0.00003 0.00009 0.00006 1.92650 A7 1.93316 0.00000 -0.00002 0.00007 0.00005 1.93321 A8 1.93584 0.00001 0.00003 0.00007 0.00009 1.93593 A9 1.92729 -0.00001 0.00008 -0.00008 0.00000 1.92729 A10 1.94767 -0.00001 -0.00021 0.00000 -0.00021 1.94746 A11 1.93100 0.00001 0.00012 0.00000 0.00012 1.93112 A12 1.78419 0.00000 0.00002 -0.00007 -0.00006 1.78413 A13 1.88271 -0.00001 -0.00004 -0.00003 -0.00007 1.88264 A14 1.88096 0.00001 0.00017 0.00008 0.00025 1.88121 A15 2.00865 0.00002 0.00017 0.00001 0.00017 2.00882 A16 1.84058 0.00000 -0.00015 0.00001 -0.00014 1.84045 A17 1.92193 0.00000 0.00001 -0.00004 -0.00003 1.92189 A18 1.92096 -0.00002 -0.00019 -0.00002 -0.00021 1.92075 A19 2.05996 0.00000 0.00006 0.00002 0.00009 2.06004 A20 2.10333 -0.00002 -0.00021 -0.00008 -0.00029 2.10305 A21 2.08402 0.00002 0.00014 0.00006 0.00021 2.08422 A22 1.94603 -0.00001 -0.00003 -0.00004 -0.00007 1.94596 A23 1.94946 -0.00001 -0.00017 0.00001 -0.00016 1.94930 A24 1.95307 0.00001 0.00012 0.00001 0.00013 1.95321 A25 1.85311 0.00000 -0.00003 -0.00001 -0.00004 1.85308 A26 1.88916 0.00000 0.00001 0.00000 0.00000 1.88916 A27 1.86811 0.00000 0.00011 0.00003 0.00014 1.86825 A28 1.91044 -0.00001 -0.00002 -0.00007 -0.00009 1.91036 A29 1.93256 0.00000 -0.00004 0.00000 -0.00003 1.93252 A30 1.93037 0.00000 0.00004 -0.00001 0.00002 1.93039 A31 1.89243 0.00001 -0.00002 0.00006 0.00005 1.89248 A32 1.89609 0.00000 -0.00006 0.00000 -0.00006 1.89603 A33 1.90117 0.00000 0.00010 0.00002 0.00012 1.90129 A34 1.91735 -0.00001 -0.00002 -0.00005 -0.00006 1.91729 A35 1.76947 0.00000 -0.00004 0.00003 -0.00001 1.76946 D1 0.99319 0.00001 0.00100 0.00050 0.00150 0.99469 D2 -3.11729 0.00000 0.00073 0.00060 0.00133 -3.11595 D3 -1.15210 0.00000 0.00081 0.00051 0.00132 -1.15078 D4 -1.09202 0.00001 0.00089 0.00058 0.00148 -1.09054 D5 1.08069 0.00000 0.00062 0.00068 0.00130 1.08199 D6 3.04588 0.00000 0.00070 0.00058 0.00129 3.04717 D7 3.10603 0.00001 0.00086 0.00051 0.00137 3.10740 D8 -1.00445 0.00000 0.00059 0.00061 0.00119 -1.00325 D9 0.96074 0.00000 0.00067 0.00051 0.00118 0.96192 D10 1.04516 0.00000 0.00045 0.00037 0.00081 1.04598 D11 -0.93433 0.00000 0.00055 0.00033 0.00088 -0.93345 D12 -3.08487 0.00001 0.00054 0.00029 0.00084 -3.08403 D13 -1.12080 -0.00001 0.00059 0.00022 0.00081 -1.11999 D14 -3.10029 -0.00001 0.00069 0.00019 0.00088 -3.09941 D15 1.03236 0.00000 0.00068 0.00015 0.00084 1.03319 D16 -3.09488 0.00000 0.00062 0.00031 0.00093 -3.09395 D17 1.20881 0.00000 0.00072 0.00028 0.00100 1.20981 D18 -0.94173 0.00001 0.00072 0.00024 0.00096 -0.94077 D19 -1.09626 0.00000 0.00081 0.00061 0.00141 -1.09485 D20 3.10153 0.00000 0.00086 0.00057 0.00143 3.10296 D21 0.99230 0.00000 0.00074 0.00055 0.00129 0.99359 D22 1.06819 0.00000 0.00064 0.00075 0.00139 1.06958 D23 -1.01720 0.00001 0.00069 0.00071 0.00141 -1.01579 D24 -3.12644 0.00000 0.00057 0.00069 0.00127 -3.12517 D25 3.13239 0.00001 0.00069 0.00071 0.00140 3.13379 D26 1.04700 0.00001 0.00074 0.00068 0.00142 1.04842 D27 -1.06224 0.00000 0.00062 0.00066 0.00128 -1.06096 D28 1.11153 0.00000 0.00033 0.00019 0.00052 1.11205 D29 -1.03502 0.00000 0.00023 0.00015 0.00037 -1.03465 D30 -3.11103 0.00001 0.00041 0.00019 0.00060 -3.11043 D31 0.57661 0.00001 -0.00042 0.00006 -0.00036 0.57626 D32 -2.85117 0.00001 -0.00041 0.00011 -0.00030 -2.85147 D33 2.70879 0.00001 -0.00034 -0.00001 -0.00034 2.70845 D34 -0.71899 0.00001 -0.00033 0.00004 -0.00029 -0.71928 D35 -1.55249 0.00000 -0.00062 -0.00003 -0.00065 -1.55314 D36 1.30291 0.00000 -0.00061 0.00002 -0.00060 1.30232 D37 0.84200 0.00000 0.00106 0.00090 0.00196 0.84396 D38 -1.22827 0.00001 0.00123 0.00093 0.00216 -1.22611 D39 2.96077 0.00000 0.00113 0.00087 0.00200 2.96277 D40 -2.58969 0.00000 0.00105 0.00094 0.00199 -2.58770 D41 1.62323 0.00001 0.00122 0.00097 0.00219 1.62542 D42 -0.47092 0.00000 0.00112 0.00091 0.00204 -0.46888 D43 -1.87672 0.00000 -0.00040 -0.00058 -0.00098 -1.87770 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005613 0.001800 NO RMS Displacement 0.001235 0.001200 NO Predicted change in Energy=-9.739155D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.841807 -0.206064 1.762984 2 6 0 1.774249 0.646684 1.088598 3 1 0 1.527573 1.526274 1.683200 4 1 0 2.746825 0.810565 0.623235 5 6 0 0.708576 0.418068 0.024211 6 6 0 -0.654507 0.138312 0.670495 7 1 0 -0.922234 1.008188 1.280368 8 1 0 -0.525166 -0.689565 1.382035 9 6 0 -1.750200 -0.174853 -0.281083 10 1 0 -1.498471 -0.705789 -1.189419 11 6 0 -3.167313 -0.103782 0.152559 12 1 0 -3.378673 0.830992 0.680266 13 1 0 -3.419346 -0.913964 0.851816 14 1 0 -3.854452 -0.183119 -0.689077 15 6 0 0.640684 1.595393 -0.938816 16 1 0 0.347998 2.492964 -0.394683 17 1 0 -0.094342 1.411779 -1.720550 18 1 0 1.612042 1.769466 -1.400651 19 8 0 1.089875 -0.663614 -0.843627 20 8 0 1.162092 -1.877509 -0.100860 21 1 0 2.112530 -2.018070 -0.058865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089284 0.000000 3 H 1.762414 1.089990 0.000000 4 H 1.775280 1.090561 1.767015 0.000000 5 C 2.167277 1.523432 2.156645 2.160404 0.000000 6 C 2.746581 2.516368 2.777315 3.467451 1.534256 7 H 3.057326 2.727358 2.536185 3.732676 2.141428 8 H 2.445701 2.675626 3.035519 3.678599 2.143048 9 C 4.133001 3.869456 4.182826 4.691703 2.547614 10 H 4.485963 4.210611 4.731911 4.858764 2.758081 11 C 5.262624 5.085116 5.200182 6.002882 3.912967 12 H 5.431498 5.172360 5.055743 6.125797 4.160110 13 H 5.386194 5.428179 5.578348 6.406865 4.415765 14 H 6.201653 5.960787 6.125023 6.803413 4.657406 15 C 3.462321 2.509069 2.768811 2.737113 1.522538 16 H 3.764538 2.764609 2.577495 3.101773 2.147250 17 H 4.301290 3.459525 3.772165 3.731892 2.162481 18 H 3.736857 2.735564 3.094578 2.510645 2.161656 19 O 2.751214 2.432846 3.372245 2.659017 1.438252 20 O 2.594158 2.856763 3.860334 3.203347 2.343287 21 H 2.583756 2.920962 3.992410 2.978047 2.812963 6 7 8 9 10 6 C 0.000000 7 H 1.095585 0.000000 8 H 1.099271 1.746530 0.000000 9 C 1.484627 2.126792 2.128755 0.000000 10 H 2.209992 3.060983 2.749538 1.081820 0.000000 11 C 2.577025 2.747510 2.972490 1.483680 2.224489 12 H 2.810868 2.534880 3.308636 2.141924 3.064731 13 H 2.963865 3.180236 2.950893 2.148440 2.810647 14 H 3.491619 3.727711 3.953497 2.143456 2.464584 15 C 2.527942 2.777103 3.459276 3.046754 3.151861 16 H 2.772005 2.573683 3.748017 3.395967 3.777973 17 H 2.766333 3.139076 3.771907 2.707643 2.595722 18 H 3.476716 3.766956 4.284604 4.042088 3.980804 19 O 2.445101 3.369697 2.750018 2.936217 2.611683 20 O 2.821091 3.818305 2.541068 3.378308 3.104269 21 H 3.583077 4.490164 3.286115 4.285734 4.004942 11 12 13 14 15 11 C 0.000000 12 H 1.094051 0.000000 13 H 1.099489 1.753840 0.000000 14 H 1.089406 1.769149 1.760057 0.000000 15 C 4.310352 4.400110 5.097753 4.840632 0.000000 16 H 4.404540 4.219685 5.230086 4.990859 1.089670 17 H 3.904947 4.109508 4.804352 4.212607 1.088616 18 H 5.363185 5.488003 6.131009 5.848203 1.089554 19 O 4.407885 4.952173 4.823928 4.970023 2.305199 20 O 4.685518 5.344594 4.777613 5.327539 3.610413 21 H 5.620137 6.230311 5.714022 6.274479 3.999720 16 17 18 19 20 16 H 0.000000 17 H 1.767074 0.000000 18 H 1.770093 1.772574 0.000000 19 O 3.273518 2.545313 2.550061 0.000000 20 O 4.455347 3.875749 3.897735 1.424942 0.000000 21 H 4.855490 4.404014 4.049235 1.869820 0.961692 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 -1.841283 0.198204 1.774072 2 6 0 -1.773852 -0.652917 1.097620 3 1 0 -1.524703 -1.533491 1.689729 4 1 0 -2.747127 -0.817155 0.633848 5 6 0 -0.710661 -0.420345 0.031609 6 6 0 0.653317 -0.140073 0.675778 7 1 0 0.923532 -1.010938 1.283137 8 1 0 0.524214 0.686003 1.389450 9 6 0 1.746632 0.176835 -0.277295 10 1 0 1.492302 0.709460 -1.183916 11 6 0 3.164719 0.106840 0.153329 12 1 0 3.378496 -0.828817 0.678489 13 1 0 3.416990 0.915803 0.853910 14 1 0 3.850042 0.189079 -0.689508 15 6 0 -0.643010 -1.595387 -0.934219 16 1 0 -0.347927 -2.493762 -0.392711 17 1 0 0.090170 -1.408937 -1.717014 18 1 0 -1.615045 -1.769825 -1.394489 19 8 0 -1.095277 0.662743 -0.833005 20 8 0 -1.167752 1.874848 -0.087346 21 1 0 -2.118305 2.013934 -0.043117 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7376934 1.3479387 1.1547894 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 412.8244590208 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 = 412.8115445206 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.63D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p11-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000038 -0.000004 0.000157 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -386.795580236 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001974 -0.000006237 0.000004948 2 6 0.000001021 0.000008897 -0.000003727 3 1 -0.000000594 0.000001946 0.000009240 4 1 0.000003256 0.000000677 -0.000001834 5 6 0.000009076 -0.000014766 -0.000016030 6 6 -0.000007866 0.000005653 0.000016008 7 1 -0.000002852 0.000000908 0.000001751 8 1 0.000006089 -0.000005870 -0.000000934 9 6 0.000001286 -0.000000339 -0.000007269 10 1 0.000001309 -0.000001868 -0.000002377 11 6 0.000001551 0.000002287 -0.000001535 12 1 -0.000001709 0.000007607 0.000001152 13 1 -0.000002978 -0.000000923 0.000005787 14 1 -0.000003687 -0.000002168 -0.000004481 15 6 -0.000007749 0.000004760 -0.000000188 16 1 0.000003040 0.000004229 0.000004364 17 1 -0.000003100 -0.000002392 -0.000003140 18 1 0.000005284 -0.000001629 -0.000001918 19 8 0.000005591 0.000003194 0.000001097 20 8 -0.000025392 -0.000003843 0.000000836 21 1 0.000020397 -0.000000122 -0.000001751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025392 RMS 0.000006651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020480 RMS 0.000004017 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= -1.43D-07 DEPred=-9.74D-08 R= 1.47D+00 Trust test= 1.47D+00 RLast= 8.30D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00088 0.00212 0.00329 0.00434 0.00699 Eigenvalues --- 0.00783 0.00966 0.01034 0.03969 0.04426 Eigenvalues --- 0.05454 0.05537 0.05599 0.05699 0.05728 Eigenvalues --- 0.05840 0.06948 0.07076 0.07202 0.09812 Eigenvalues --- 0.13141 0.15326 0.15529 0.15899 0.15983 Eigenvalues --- 0.15993 0.16000 0.16011 0.16043 0.16066 Eigenvalues --- 0.16175 0.16260 0.16707 0.17260 0.21409 Eigenvalues --- 0.22937 0.26073 0.28587 0.29280 0.31341 Eigenvalues --- 0.32989 0.33025 0.33232 0.33575 0.33692 Eigenvalues --- 0.34068 0.34091 0.34128 0.34170 0.34325 Eigenvalues --- 0.34380 0.34869 0.35321 0.35818 0.36861 Eigenvalues --- 0.44972 0.57944 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.15114297D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.36826 -0.42199 -0.01093 0.06259 0.00208 Iteration 1 RMS(Cart)= 0.00069001 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05845 0.00001 0.00000 0.00001 0.00001 2.05846 R2 2.05978 0.00001 -0.00001 0.00002 0.00001 2.05979 R3 2.06086 0.00000 0.00000 0.00000 0.00000 2.06086 R4 2.87887 0.00001 0.00002 0.00002 0.00004 2.87891 R5 2.89932 0.00001 0.00003 0.00002 0.00005 2.89937 R6 2.87718 0.00001 0.00006 0.00000 0.00006 2.87724 R7 2.71790 0.00000 -0.00011 0.00003 -0.00008 2.71782 R8 2.07036 0.00000 -0.00001 0.00001 0.00000 2.07035 R9 2.07732 0.00000 0.00001 0.00000 0.00001 2.07733 R10 2.80554 0.00001 0.00002 0.00001 0.00003 2.80557 R11 2.04434 0.00000 0.00000 0.00000 0.00001 2.04435 R12 2.80375 0.00001 0.00002 0.00001 0.00003 2.80378 R13 2.06746 0.00001 -0.00001 0.00002 0.00001 2.06747 R14 2.07773 0.00001 0.00000 0.00000 0.00001 2.07774 R15 2.05868 0.00001 0.00000 0.00000 0.00000 2.05868 R16 2.05918 0.00000 0.00000 0.00001 0.00001 2.05919 R17 2.05719 0.00001 0.00000 0.00001 0.00001 2.05719 R18 2.05896 0.00001 0.00000 0.00001 0.00000 2.05896 R19 2.69275 0.00000 0.00006 -0.00003 0.00003 2.69278 R20 1.81734 0.00002 -0.00001 0.00002 0.00001 1.81735 A1 1.88393 0.00000 0.00002 -0.00004 -0.00002 1.88391 A2 1.90341 0.00000 -0.00002 0.00001 -0.00001 1.90340 A3 1.93742 0.00000 -0.00005 -0.00002 -0.00007 1.93735 A4 1.88951 0.00000 0.00002 0.00001 0.00003 1.88954 A5 1.92189 0.00001 0.00001 0.00005 0.00006 1.92195 A6 1.92650 0.00000 0.00003 -0.00001 0.00002 1.92652 A7 1.93321 0.00000 0.00002 -0.00004 -0.00003 1.93318 A8 1.93593 0.00000 0.00003 -0.00002 0.00002 1.93595 A9 1.92729 0.00000 -0.00001 0.00005 0.00005 1.92734 A10 1.94746 0.00000 -0.00007 -0.00003 -0.00010 1.94736 A11 1.93112 0.00000 0.00004 0.00003 0.00007 1.93119 A12 1.78413 0.00000 -0.00001 0.00001 0.00000 1.78413 A13 1.88264 0.00000 -0.00001 0.00001 0.00000 1.88264 A14 1.88121 0.00000 0.00005 -0.00003 0.00002 1.88123 A15 2.00882 -0.00001 0.00003 -0.00004 -0.00001 2.00882 A16 1.84045 0.00000 -0.00001 0.00003 0.00002 1.84046 A17 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A18 1.92075 0.00000 -0.00005 0.00002 -0.00002 1.92073 A19 2.06004 0.00000 -0.00001 0.00000 -0.00001 2.06003 A20 2.10305 0.00000 -0.00003 0.00000 -0.00003 2.10301 A21 2.08422 0.00000 0.00003 0.00003 0.00006 2.08428 A22 1.94596 0.00000 -0.00002 0.00000 -0.00002 1.94594 A23 1.94930 0.00000 -0.00003 0.00002 -0.00001 1.94929 A24 1.95321 0.00000 0.00002 0.00000 0.00002 1.95323 A25 1.85308 0.00000 0.00001 -0.00002 -0.00001 1.85307 A26 1.88916 0.00000 0.00001 -0.00001 0.00000 1.88916 A27 1.86825 0.00000 0.00001 0.00001 0.00002 1.86827 A28 1.91036 0.00000 -0.00003 0.00001 -0.00002 1.91034 A29 1.93252 0.00000 -0.00003 0.00001 -0.00002 1.93251 A30 1.93039 0.00000 0.00000 -0.00003 -0.00002 1.93037 A31 1.89248 0.00000 0.00003 0.00002 0.00005 1.89253 A32 1.89603 0.00000 -0.00002 0.00000 -0.00002 1.89600 A33 1.90129 0.00000 0.00005 -0.00001 0.00003 1.90132 A34 1.91729 0.00001 -0.00001 0.00002 0.00001 1.91729 A35 1.76946 -0.00001 -0.00001 -0.00007 -0.00008 1.76938 D1 0.99469 0.00000 0.00051 0.00019 0.00070 0.99540 D2 -3.11595 0.00000 0.00046 0.00011 0.00057 -3.11539 D3 -1.15078 0.00000 0.00046 0.00014 0.00060 -1.15018 D4 -1.09054 0.00000 0.00051 0.00023 0.00074 -1.08980 D5 1.08199 0.00000 0.00046 0.00014 0.00060 1.08260 D6 3.04717 0.00000 0.00046 0.00018 0.00064 3.04780 D7 3.10740 0.00000 0.00047 0.00019 0.00066 3.10805 D8 -1.00325 0.00000 0.00041 0.00011 0.00052 -1.00273 D9 0.96192 0.00000 0.00041 0.00014 0.00055 0.96247 D10 1.04598 0.00000 0.00032 0.00000 0.00031 1.04629 D11 -0.93345 0.00000 0.00031 -0.00003 0.00029 -0.93316 D12 -3.08403 0.00000 0.00032 -0.00002 0.00031 -3.08372 D13 -1.11999 0.00000 0.00031 0.00007 0.00039 -1.11960 D14 -3.09941 0.00000 0.00031 0.00005 0.00036 -3.09905 D15 1.03319 0.00000 0.00032 0.00006 0.00038 1.03357 D16 -3.09395 0.00000 0.00035 0.00006 0.00040 -3.09355 D17 1.20981 0.00000 0.00034 0.00003 0.00038 1.21019 D18 -0.94077 0.00000 0.00035 0.00005 0.00040 -0.94038 D19 -1.09485 0.00000 0.00052 0.00029 0.00081 -1.09404 D20 3.10296 0.00000 0.00053 0.00025 0.00077 3.10374 D21 0.99359 0.00000 0.00048 0.00028 0.00076 0.99435 D22 1.06958 0.00000 0.00052 0.00020 0.00072 1.07030 D23 -1.01579 0.00000 0.00052 0.00016 0.00068 -1.01511 D24 -3.12517 0.00000 0.00048 0.00018 0.00066 -3.12451 D25 3.13379 0.00000 0.00052 0.00023 0.00075 3.13454 D26 1.04842 0.00000 0.00052 0.00019 0.00071 1.04913 D27 -1.06096 0.00000 0.00048 0.00022 0.00070 -1.06026 D28 1.11205 0.00000 0.00017 0.00017 0.00034 1.11238 D29 -1.03465 0.00000 0.00013 0.00016 0.00029 -1.03436 D30 -3.11043 0.00000 0.00020 0.00018 0.00038 -3.11006 D31 0.57626 0.00000 0.00058 0.00015 0.00073 0.57698 D32 -2.85147 0.00000 0.00051 0.00029 0.00080 -2.85067 D33 2.70845 0.00000 0.00058 0.00014 0.00072 2.70917 D34 -0.71928 0.00000 0.00051 0.00028 0.00079 -0.71849 D35 -1.55314 0.00001 0.00053 0.00019 0.00072 -1.55242 D36 1.30232 0.00001 0.00046 0.00033 0.00079 1.30311 D37 0.84396 0.00000 0.00001 0.00049 0.00050 0.84446 D38 -1.22611 0.00000 0.00003 0.00050 0.00053 -1.22558 D39 2.96277 0.00000 0.00003 0.00047 0.00050 2.96327 D40 -2.58770 0.00000 -0.00006 0.00062 0.00056 -2.58714 D41 1.62542 0.00000 -0.00004 0.00063 0.00059 1.62601 D42 -0.46888 0.00000 -0.00005 0.00061 0.00056 -0.46832 D43 -1.87770 0.00000 -0.00027 -0.00006 -0.00033 -1.87803 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002801 0.001800 NO RMS Displacement 0.000690 0.001200 YES Predicted change in Energy=-2.096992D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.842335 -0.206411 1.762562 2 6 0 1.774286 0.646704 1.088679 3 1 0 1.527199 1.525805 1.683839 4 1 0 2.746741 0.811343 0.623330 5 6 0 0.708629 0.418057 0.024255 6 6 0 -0.654444 0.138165 0.670560 7 1 0 -0.922374 1.008129 1.280216 8 1 0 -0.524988 -0.689540 1.382287 9 6 0 -1.750042 -0.175443 -0.281009 10 1 0 -1.498260 -0.707139 -1.188889 11 6 0 -3.167228 -0.103569 0.152321 12 1 0 -3.378489 0.831935 0.678784 13 1 0 -3.419497 -0.912790 0.852611 14 1 0 -3.854266 -0.183876 -0.689307 15 6 0 0.640508 1.595523 -0.938634 16 1 0 0.348471 2.493132 -0.394206 17 1 0 -0.095061 1.412198 -1.719928 18 1 0 1.611652 1.769332 -1.401024 19 8 0 1.090015 -0.663424 -0.843726 20 8 0 1.161969 -1.877514 -0.101225 21 1 0 2.112391 -2.018262 -0.059361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089291 0.000000 3 H 1.762408 1.089994 0.000000 4 H 1.775281 1.090562 1.767036 0.000000 5 C 2.167248 1.523451 2.156706 2.160432 0.000000 6 C 2.746836 2.516380 2.777021 3.467487 1.534281 7 H 3.058004 2.727507 2.536003 3.732644 2.141447 8 H 2.445862 2.675521 3.034824 3.678706 2.143089 9 C 4.133076 3.869478 4.182724 4.691763 2.547644 10 H 4.485685 4.210673 4.732020 4.859009 2.758286 11 C 5.263001 5.085100 5.199813 6.002829 3.912897 12 H 5.432288 5.172371 5.055430 6.125516 4.159836 13 H 5.386452 5.427996 5.577409 6.406848 4.415739 14 H 6.201890 5.960847 6.124949 6.803439 4.657414 15 C 3.462342 2.509125 2.769195 2.736949 1.522571 16 H 3.764414 2.764271 2.577477 3.100886 2.147268 17 H 4.301295 3.459583 3.772302 3.731987 2.162501 18 H 3.736984 2.735939 3.095612 2.510813 2.161669 19 O 2.750924 2.432869 3.372304 2.659311 1.438209 20 O 2.594067 2.857006 3.860366 3.204128 2.343269 21 H 2.583629 2.921362 3.992695 2.979116 2.813040 6 7 8 9 10 6 C 0.000000 7 H 1.095584 0.000000 8 H 1.099277 1.746543 0.000000 9 C 1.484644 2.126805 2.128757 0.000000 10 H 2.210004 3.061089 2.749275 1.081823 0.000000 11 C 2.577031 2.747251 2.972812 1.483697 2.224544 12 H 2.811015 2.534811 3.309422 2.141927 3.064672 13 H 2.963641 3.179371 2.951031 2.148454 2.810901 14 H 3.491677 3.727718 3.953643 2.143487 2.464579 15 C 2.527905 2.776856 3.459273 3.046888 3.152652 16 H 2.772262 2.573707 3.748100 3.396743 3.779375 17 H 2.765955 3.138245 3.771721 2.707407 2.596644 18 H 3.476688 3.766931 4.284635 4.041976 3.981138 19 O 2.445147 3.369707 2.750282 2.936103 2.611555 20 O 2.820988 3.818351 2.541243 3.377748 3.103162 21 H 3.583063 4.490358 3.286278 4.285266 4.003958 11 12 13 14 15 11 C 0.000000 12 H 1.094058 0.000000 13 H 1.099493 1.753843 0.000000 14 H 1.089407 1.769155 1.760071 0.000000 15 C 4.309983 4.399028 5.097435 4.840601 0.000000 16 H 4.404735 4.219136 5.229956 4.991638 1.089674 17 H 3.903982 4.107484 4.803686 4.212037 1.088619 18 H 5.362680 5.486877 6.130670 5.847890 1.089557 19 O 4.407909 4.951935 4.824463 4.969882 2.305191 20 O 4.685415 5.344651 4.778109 5.326995 3.610425 21 H 5.620075 6.230429 5.714503 6.273978 3.999876 16 17 18 19 20 16 H 0.000000 17 H 1.767111 0.000000 18 H 1.770084 1.772601 0.000000 19 O 3.273500 2.545652 2.549703 0.000000 20 O 4.455353 3.875891 3.897586 1.424956 0.000000 21 H 4.855534 4.404360 4.049280 1.869778 0.961699 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 -1.841843 0.198024 1.773692 2 6 0 -1.773910 -0.653260 1.097485 3 1 0 -1.524377 -1.533529 1.689892 4 1 0 -2.747051 -0.818105 0.633647 5 6 0 -0.710701 -0.420345 0.031539 6 6 0 0.653252 -0.140150 0.675853 7 1 0 0.923643 -1.011289 1.282737 8 1 0 0.524023 0.685538 1.389960 9 6 0 1.746503 0.177479 -0.277081 10 1 0 1.492152 0.711141 -1.183090 11 6 0 3.164650 0.106535 0.153247 12 1 0 3.378301 -0.830012 0.676884 13 1 0 3.417149 0.914319 0.855113 14 1 0 3.849896 0.189992 -0.689534 15 6 0 -0.642806 -1.595237 -0.934507 16 1 0 -0.348397 -2.493818 -0.392968 17 1 0 0.090944 -1.408846 -1.716786 18 1 0 -1.614617 -1.769257 -1.395413 19 8 0 -1.095366 0.662809 -0.832901 20 8 0 -1.167587 1.874885 -0.087140 21 1 0 -2.118124 2.014155 -0.043028 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7375992 1.3480084 1.1548154 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 412.8244058909 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 = 412.8114915198 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.63D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p11-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000115 0.000014 -0.000003 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -386.795580265 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001438 -0.000003122 0.000004830 2 6 0.000000066 -0.000004029 -0.000010825 3 1 -0.000001714 0.000000993 0.000003399 4 1 0.000002958 0.000000336 -0.000001166 5 6 -0.000005618 0.000021540 -0.000007225 6 6 -0.000008890 -0.000005648 0.000010681 7 1 -0.000000520 -0.000000352 -0.000001150 8 1 0.000006618 -0.000003211 -0.000002998 9 6 -0.000000457 0.000002287 0.000001978 10 1 -0.000000340 0.000001555 -0.000000546 11 6 0.000008041 -0.000000528 -0.000004344 12 1 -0.000001936 0.000005384 0.000000487 13 1 -0.000002838 0.000001399 0.000003886 14 1 -0.000001429 -0.000001640 -0.000003439 15 6 -0.000000059 -0.000005002 0.000010507 16 1 0.000000566 0.000002087 0.000001835 17 1 -0.000000429 -0.000001702 -0.000002792 18 1 0.000003609 -0.000001111 -0.000002243 19 8 0.000000937 -0.000006204 -0.000001954 20 8 -0.000009278 0.000002382 -0.000001193 21 1 0.000012151 -0.000005413 0.000002271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021540 RMS 0.000005186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013277 RMS 0.000003012 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= -2.84D-08 DEPred=-2.10D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 3.90D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00085 0.00156 0.00330 0.00447 0.00556 Eigenvalues --- 0.00769 0.00968 0.01075 0.03988 0.04682 Eigenvalues --- 0.05446 0.05561 0.05623 0.05681 0.05714 Eigenvalues --- 0.05916 0.07022 0.07075 0.07220 0.09883 Eigenvalues --- 0.13205 0.15374 0.15850 0.15900 0.15988 Eigenvalues --- 0.16000 0.16004 0.16014 0.16031 0.16070 Eigenvalues --- 0.16151 0.16329 0.16861 0.17304 0.21734 Eigenvalues --- 0.22865 0.26375 0.28652 0.29331 0.31554 Eigenvalues --- 0.32985 0.33029 0.33229 0.33570 0.33671 Eigenvalues --- 0.34080 0.34100 0.34143 0.34206 0.34342 Eigenvalues --- 0.34381 0.34890 0.35259 0.36127 0.37725 Eigenvalues --- 0.45511 0.55744 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.33173125D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.34730 -0.22260 -0.19180 0.05555 0.01155 Iteration 1 RMS(Cart)= 0.00058265 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05846 0.00000 0.00001 0.00001 0.00002 2.05848 R2 2.05979 0.00000 0.00000 0.00000 0.00001 2.05980 R3 2.06086 0.00000 0.00001 0.00000 0.00001 2.06087 R4 2.87891 0.00000 0.00002 -0.00002 0.00001 2.87891 R5 2.89937 0.00000 0.00003 0.00001 0.00004 2.89941 R6 2.87724 -0.00001 0.00003 -0.00002 0.00001 2.87726 R7 2.71782 0.00001 -0.00005 0.00001 -0.00004 2.71778 R8 2.07035 0.00000 0.00000 0.00000 -0.00001 2.07034 R9 2.07733 0.00000 0.00001 -0.00001 0.00001 2.07734 R10 2.80557 0.00000 0.00002 0.00000 0.00001 2.80559 R11 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R12 2.80378 0.00000 0.00002 -0.00001 0.00001 2.80379 R13 2.06747 0.00000 0.00000 0.00001 0.00002 2.06749 R14 2.07774 0.00000 0.00001 0.00000 0.00001 2.07775 R15 2.05868 0.00000 0.00001 0.00000 0.00000 2.05868 R16 2.05919 0.00000 0.00000 0.00000 0.00001 2.05919 R17 2.05719 0.00000 0.00001 0.00000 0.00001 2.05720 R18 2.05896 0.00000 0.00001 0.00001 0.00001 2.05897 R19 2.69278 0.00000 0.00003 -0.00001 0.00002 2.69280 R20 1.81735 0.00001 0.00001 0.00001 0.00002 1.81736 A1 1.88391 0.00000 -0.00001 -0.00002 -0.00003 1.88388 A2 1.90340 0.00000 -0.00001 0.00001 0.00000 1.90341 A3 1.93735 0.00000 -0.00004 0.00000 -0.00004 1.93731 A4 1.88954 0.00000 0.00001 0.00001 0.00002 1.88956 A5 1.92195 0.00000 0.00002 -0.00001 0.00002 1.92196 A6 1.92652 0.00000 0.00002 0.00001 0.00003 1.92655 A7 1.93318 0.00000 0.00000 -0.00001 -0.00001 1.93317 A8 1.93595 0.00000 0.00002 0.00001 0.00002 1.93597 A9 1.92734 0.00000 0.00001 -0.00004 -0.00003 1.92731 A10 1.94736 0.00000 -0.00005 0.00003 -0.00002 1.94734 A11 1.93119 0.00000 0.00003 -0.00001 0.00002 1.93121 A12 1.78413 0.00000 -0.00001 0.00002 0.00001 1.78414 A13 1.88264 0.00000 0.00000 -0.00001 -0.00001 1.88263 A14 1.88123 0.00000 0.00001 -0.00002 -0.00001 1.88122 A15 2.00882 -0.00001 0.00000 -0.00002 -0.00003 2.00879 A16 1.84046 0.00000 0.00001 0.00003 0.00004 1.84050 A17 1.92189 0.00000 -0.00001 0.00000 0.00000 1.92189 A18 1.92073 0.00001 -0.00001 0.00002 0.00001 1.92074 A19 2.06003 0.00000 -0.00001 0.00000 -0.00001 2.06002 A20 2.10301 0.00001 -0.00001 0.00002 0.00001 2.10302 A21 2.08428 0.00000 0.00002 0.00002 0.00005 2.08433 A22 1.94594 0.00000 -0.00001 0.00000 -0.00002 1.94592 A23 1.94929 0.00000 0.00000 0.00002 0.00002 1.94931 A24 1.95323 0.00000 0.00001 0.00000 0.00000 1.95323 A25 1.85307 0.00000 0.00000 -0.00002 -0.00002 1.85305 A26 1.88916 0.00000 0.00000 -0.00001 -0.00001 1.88915 A27 1.86827 0.00000 0.00000 0.00001 0.00002 1.86828 A28 1.91034 0.00000 -0.00002 0.00001 -0.00001 1.91033 A29 1.93251 0.00000 -0.00001 0.00000 -0.00001 1.93250 A30 1.93037 0.00000 -0.00001 -0.00001 -0.00002 1.93035 A31 1.89253 0.00000 0.00003 0.00001 0.00004 1.89257 A32 1.89600 0.00000 -0.00001 0.00000 -0.00001 1.89599 A33 1.90132 0.00000 0.00002 -0.00001 0.00001 1.90133 A34 1.91729 0.00000 0.00000 -0.00001 -0.00001 1.91729 A35 1.76938 0.00001 -0.00002 0.00004 0.00001 1.76939 D1 0.99540 0.00000 0.00036 0.00000 0.00036 0.99576 D2 -3.11539 0.00000 0.00031 0.00004 0.00035 -3.11504 D3 -1.15018 0.00000 0.00032 0.00004 0.00036 -1.14982 D4 -1.08980 0.00000 0.00038 0.00003 0.00041 -1.08939 D5 1.08260 0.00000 0.00033 0.00007 0.00040 1.08299 D6 3.04780 0.00000 0.00034 0.00007 0.00041 3.04821 D7 3.10805 0.00000 0.00034 0.00001 0.00036 3.10841 D8 -1.00273 0.00000 0.00029 0.00005 0.00034 -1.00239 D9 0.96247 0.00000 0.00030 0.00006 0.00035 0.96283 D10 1.04629 0.00000 0.00011 0.00009 0.00019 1.04648 D11 -0.93316 0.00000 0.00009 0.00007 0.00015 -0.93301 D12 -3.08372 0.00000 0.00009 0.00007 0.00016 -3.08356 D13 -1.11960 0.00000 0.00012 0.00006 0.00018 -1.11942 D14 -3.09905 0.00000 0.00010 0.00004 0.00014 -3.09891 D15 1.03357 0.00000 0.00011 0.00005 0.00016 1.03373 D16 -3.09355 0.00000 0.00014 0.00002 0.00016 -3.09339 D17 1.21019 0.00000 0.00012 0.00000 0.00013 1.21031 D18 -0.94038 0.00000 0.00013 0.00001 0.00014 -0.94024 D19 -1.09404 0.00000 0.00042 0.00005 0.00047 -1.09357 D20 3.10374 0.00000 0.00040 0.00003 0.00043 3.10417 D21 0.99435 0.00000 0.00039 0.00005 0.00044 0.99479 D22 1.07030 0.00000 0.00039 0.00007 0.00046 1.07076 D23 -1.01511 0.00000 0.00038 0.00005 0.00042 -1.01469 D24 -3.12451 0.00000 0.00037 0.00007 0.00043 -3.12408 D25 3.13454 0.00000 0.00040 0.00008 0.00049 3.13503 D26 1.04913 0.00000 0.00039 0.00006 0.00045 1.04958 D27 -1.06026 0.00000 0.00038 0.00008 0.00046 -1.05980 D28 1.11238 0.00000 0.00016 -0.00011 0.00005 1.11243 D29 -1.03436 0.00000 0.00013 -0.00007 0.00006 -1.03429 D30 -3.11006 0.00000 0.00018 -0.00011 0.00007 -3.10999 D31 0.57698 0.00000 0.00050 0.00016 0.00066 0.57764 D32 -2.85067 0.00000 0.00051 0.00033 0.00084 -2.84983 D33 2.70917 0.00000 0.00049 0.00013 0.00062 2.70979 D34 -0.71849 0.00000 0.00049 0.00031 0.00080 -0.71769 D35 -1.55242 0.00000 0.00049 0.00018 0.00068 -1.55174 D36 1.30311 0.00001 0.00050 0.00036 0.00086 1.30397 D37 0.84446 0.00000 0.00008 0.00050 0.00057 0.84503 D38 -1.22558 0.00000 0.00008 0.00051 0.00059 -1.22499 D39 2.96327 0.00000 0.00008 0.00048 0.00056 2.96383 D40 -2.58714 0.00000 0.00007 0.00067 0.00075 -2.58639 D41 1.62601 0.00000 0.00008 0.00069 0.00077 1.62678 D42 -0.46832 0.00000 0.00007 0.00066 0.00073 -0.46759 D43 -1.87803 0.00000 -0.00022 0.00003 -0.00019 -1.87822 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002564 0.001800 NO RMS Displacement 0.000583 0.001200 YES Predicted change in Energy=-1.222258D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.842703 -0.206694 1.762240 2 6 0 1.774305 0.646671 1.088694 3 1 0 1.526947 1.525434 1.684246 4 1 0 2.746668 0.811833 0.623330 5 6 0 0.708619 0.418028 0.024292 6 6 0 -0.654404 0.137910 0.670654 7 1 0 -0.922475 1.007860 1.280259 8 1 0 -0.524775 -0.689757 1.382397 9 6 0 -1.749952 -0.175924 -0.280911 10 1 0 -1.498162 -0.708148 -1.188480 11 6 0 -3.167197 -0.103269 0.152111 12 1 0 -3.378352 0.832915 0.677427 13 1 0 -3.419742 -0.911590 0.853345 14 1 0 -3.854121 -0.184435 -0.689529 15 6 0 0.640283 1.595596 -0.938470 16 1 0 0.348622 2.493203 -0.393831 17 1 0 -0.095626 1.412432 -1.719488 18 1 0 1.611280 1.769290 -1.401226 19 8 0 1.090115 -0.663297 -0.843797 20 8 0 1.162187 -1.877470 -0.101419 21 1 0 2.112623 -2.018232 -0.059711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089300 0.000000 3 H 1.762400 1.089997 0.000000 4 H 1.775293 1.090564 1.767056 0.000000 5 C 2.167231 1.523455 2.156723 2.160456 0.000000 6 C 2.746972 2.516391 2.776848 3.467521 1.534302 7 H 3.058376 2.727596 2.535894 3.732639 2.141453 8 H 2.445932 2.675457 3.034427 3.678762 2.143105 9 C 4.133108 3.869479 4.182646 4.691791 2.547646 10 H 4.485486 4.210712 4.732095 4.859174 2.758436 11 C 5.263298 5.085080 5.199529 6.002770 3.912804 12 H 5.432957 5.172397 5.055217 6.125294 4.159572 13 H 5.386678 5.427863 5.576667 6.406848 4.415720 14 H 6.202054 5.960872 6.124897 6.803423 4.657371 15 C 3.462354 2.509154 2.769428 2.736852 1.522578 16 H 3.764355 2.764079 2.577486 3.100362 2.147271 17 H 4.301292 3.459611 3.772388 3.732043 2.162502 18 H 3.737055 2.736156 3.096242 2.510907 2.161667 19 O 2.750691 2.432828 3.372294 2.659443 1.438187 20 O 2.593804 2.856982 3.860234 3.204402 2.343254 21 H 2.583414 2.921472 3.992740 2.979568 2.813121 6 7 8 9 10 6 C 0.000000 7 H 1.095579 0.000000 8 H 1.099279 1.746569 0.000000 9 C 1.484652 2.126808 2.128773 0.000000 10 H 2.210004 3.061171 2.749042 1.081824 0.000000 11 C 2.577049 2.747017 2.973208 1.483701 2.224576 12 H 2.811222 2.534825 3.310349 2.141927 3.064571 13 H 2.963431 3.178504 2.951261 2.148474 2.811211 14 H 3.491733 3.727758 3.953831 2.143495 2.464502 15 C 2.527913 2.776761 3.459281 3.046948 3.153203 16 H 2.772471 2.573812 3.748205 3.397205 3.780307 17 H 2.765758 3.137808 3.771612 2.707244 2.597294 18 H 3.476695 3.766968 4.284647 4.041886 3.981405 19 O 2.445167 3.369703 2.750366 2.936044 2.611512 20 O 2.820967 3.818374 2.541302 3.377578 3.102656 21 H 3.583130 4.490499 3.286395 4.285151 4.003525 11 12 13 14 15 11 C 0.000000 12 H 1.094067 0.000000 13 H 1.099496 1.753841 0.000000 14 H 1.089409 1.769160 1.760086 0.000000 15 C 4.309572 4.397980 5.097096 4.840471 0.000000 16 H 4.404622 4.218350 5.229592 4.992017 1.089677 17 H 3.903176 4.105768 4.803155 4.211542 1.088623 18 H 5.362198 5.485801 6.130366 5.847577 1.089562 19 O 4.407966 4.951764 4.825013 4.969767 2.305191 20 O 4.685684 5.345024 4.778972 5.326875 3.610433 21 H 5.620361 6.230828 5.715365 6.273876 3.999969 16 17 18 19 20 16 H 0.000000 17 H 1.767141 0.000000 18 H 1.770084 1.772615 0.000000 19 O 3.273495 2.545872 2.549474 0.000000 20 O 4.455353 3.876041 3.897440 1.424969 0.000000 21 H 4.855552 4.404620 4.049238 1.869803 0.961708 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 -1.842251 0.197844 1.773363 2 6 0 -1.773877 -0.653572 1.097352 3 1 0 -1.524017 -1.533581 1.690012 4 1 0 -2.746897 -0.818943 0.633440 5 6 0 -0.710627 -0.420395 0.031497 6 6 0 0.653233 -0.139968 0.675957 7 1 0 0.923820 -1.011172 1.282653 8 1 0 0.523742 0.685552 1.390215 9 6 0 1.746435 0.178136 -0.276886 10 1 0 1.492059 0.712455 -1.182501 11 6 0 3.164635 0.106458 0.153162 12 1 0 3.378241 -0.830835 0.675500 13 1 0 3.417326 0.913244 0.856111 14 1 0 3.849785 0.190973 -0.689595 15 6 0 -0.642390 -1.595221 -0.934615 16 1 0 -0.348298 -2.493868 -0.393007 17 1 0 0.091707 -1.408800 -1.716567 18 1 0 -1.614026 -1.769129 -1.395945 19 8 0 -1.095466 0.662716 -0.832881 20 8 0 -1.167928 1.874744 -0.087043 21 1 0 -2.118493 2.013943 -0.043090 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7376727 1.3480127 1.1548158 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 412.8245758356 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 = 412.8116615740 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.63D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p11-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 0.000014 -0.000054 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -386.795580276 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001203 0.000001687 0.000001110 2 6 -0.000001750 -0.000005210 -0.000005172 3 1 -0.000000094 0.000001424 0.000000208 4 1 0.000000502 -0.000000244 -0.000000536 5 6 -0.000005286 0.000028455 0.000003561 6 6 -0.000006135 -0.000006628 0.000003799 7 1 -0.000000313 -0.000001365 -0.000000820 8 1 0.000005675 -0.000000299 -0.000004275 9 6 -0.000000610 0.000002454 0.000006562 10 1 -0.000000895 0.000002746 0.000000307 11 6 0.000007320 -0.000001159 -0.000005572 12 1 -0.000001649 0.000002637 -0.000000292 13 1 -0.000001531 0.000003117 0.000001902 14 1 0.000000373 -0.000000796 -0.000001089 15 6 0.000003951 -0.000008518 0.000012912 16 1 -0.000001446 0.000000165 -0.000000543 17 1 0.000000872 -0.000000387 -0.000001584 18 1 0.000000553 -0.000000872 -0.000000450 19 8 0.000001811 -0.000018999 -0.000006516 20 8 -0.000002768 0.000002761 -0.000004027 21 1 0.000002623 -0.000000970 0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028455 RMS 0.000005555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018872 RMS 0.000003202 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= -1.11D-08 DEPred=-1.22D-08 R= 9.09D-01 Trust test= 9.09D-01 RLast= 3.07D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00083 0.00129 0.00329 0.00453 0.00462 Eigenvalues --- 0.00764 0.00964 0.01072 0.03995 0.04644 Eigenvalues --- 0.05429 0.05533 0.05603 0.05685 0.05721 Eigenvalues --- 0.05892 0.07043 0.07072 0.07183 0.09724 Eigenvalues --- 0.13088 0.15379 0.15685 0.15947 0.15989 Eigenvalues --- 0.15999 0.16003 0.16012 0.16053 0.16074 Eigenvalues --- 0.16199 0.16404 0.17057 0.17330 0.21379 Eigenvalues --- 0.22822 0.26380 0.28454 0.29295 0.31535 Eigenvalues --- 0.32975 0.33024 0.33245 0.33564 0.33648 Eigenvalues --- 0.34061 0.34104 0.34117 0.34190 0.34356 Eigenvalues --- 0.34411 0.34907 0.34996 0.36473 0.39635 Eigenvalues --- 0.45716 0.55259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.31039028D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.88917 -0.72090 -0.37728 0.23774 -0.02873 Iteration 1 RMS(Cart)= 0.00069976 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05848 0.00000 0.00002 -0.00001 0.00001 2.05849 R2 2.05980 0.00000 0.00002 -0.00001 0.00001 2.05981 R3 2.06087 0.00000 0.00001 0.00000 0.00001 2.06087 R4 2.87891 -0.00001 0.00000 0.00000 0.00000 2.87891 R5 2.89941 0.00000 0.00004 0.00000 0.00004 2.89945 R6 2.87726 -0.00001 -0.00001 -0.00002 -0.00003 2.87722 R7 2.71778 0.00002 0.00001 0.00001 0.00002 2.71780 R8 2.07034 0.00000 0.00000 -0.00001 -0.00001 2.07033 R9 2.07734 0.00000 0.00000 0.00000 0.00000 2.07733 R10 2.80559 -0.00001 0.00001 -0.00001 0.00000 2.80559 R11 2.04435 0.00000 0.00001 -0.00001 0.00000 2.04435 R12 2.80379 -0.00001 0.00000 -0.00001 -0.00001 2.80378 R13 2.06749 0.00000 0.00002 0.00001 0.00002 2.06751 R14 2.07775 0.00000 0.00001 -0.00001 0.00000 2.07775 R15 2.05868 0.00000 0.00001 -0.00001 0.00000 2.05869 R16 2.05919 0.00000 0.00001 -0.00001 0.00001 2.05920 R17 2.05720 0.00000 0.00001 0.00000 0.00001 2.05721 R18 2.05897 0.00000 0.00001 0.00000 0.00001 2.05898 R19 2.69280 0.00000 0.00000 -0.00001 -0.00001 2.69280 R20 1.81736 0.00000 0.00003 -0.00001 0.00002 1.81739 A1 1.88388 0.00000 -0.00004 0.00000 -0.00004 1.88385 A2 1.90341 0.00000 0.00001 0.00000 0.00001 1.90342 A3 1.93731 0.00000 -0.00002 0.00001 -0.00001 1.93729 A4 1.88956 0.00000 0.00002 -0.00001 0.00001 1.88957 A5 1.92196 0.00000 0.00002 -0.00001 0.00001 1.92197 A6 1.92655 0.00000 0.00001 0.00001 0.00002 1.92656 A7 1.93317 0.00000 -0.00003 0.00003 0.00000 1.93317 A8 1.93597 0.00000 0.00000 0.00000 0.00000 1.93597 A9 1.92731 0.00000 -0.00002 0.00002 0.00000 1.92731 A10 1.94734 0.00000 0.00001 0.00000 0.00000 1.94735 A11 1.93121 0.00000 0.00001 -0.00002 -0.00001 1.93120 A12 1.78414 0.00000 0.00002 -0.00003 0.00000 1.78414 A13 1.88263 0.00000 0.00000 0.00000 0.00000 1.88263 A14 1.88122 0.00000 -0.00005 0.00000 -0.00005 1.88117 A15 2.00879 -0.00001 -0.00005 0.00000 -0.00006 2.00873 A16 1.84050 0.00000 0.00006 0.00001 0.00007 1.84057 A17 1.92189 0.00000 0.00001 0.00000 0.00000 1.92189 A18 1.92074 0.00001 0.00004 0.00000 0.00004 1.92078 A19 2.06002 0.00000 -0.00002 0.00000 -0.00002 2.06001 A20 2.10302 0.00001 0.00005 0.00001 0.00006 2.10308 A21 2.08433 0.00000 0.00002 0.00003 0.00005 2.08437 A22 1.94592 0.00000 0.00000 0.00000 -0.00001 1.94591 A23 1.94931 0.00000 0.00004 0.00000 0.00004 1.94935 A24 1.95323 0.00000 -0.00001 0.00001 -0.00001 1.95323 A25 1.85305 0.00000 -0.00001 -0.00002 -0.00004 1.85302 A26 1.88915 0.00000 -0.00001 -0.00001 -0.00001 1.88914 A27 1.86828 0.00000 -0.00001 0.00002 0.00002 1.86830 A28 1.91033 0.00000 0.00001 -0.00001 0.00000 1.91033 A29 1.93250 0.00000 -0.00001 0.00000 -0.00001 1.93249 A30 1.93035 0.00000 -0.00002 0.00001 -0.00002 1.93033 A31 1.89257 0.00000 0.00003 -0.00001 0.00003 1.89259 A32 1.89599 0.00000 0.00000 0.00000 0.00000 1.89600 A33 1.90133 0.00000 -0.00001 0.00000 -0.00001 1.90133 A34 1.91729 0.00000 0.00001 0.00001 0.00002 1.91730 A35 1.76939 0.00000 0.00000 0.00000 0.00000 1.76939 D1 0.99576 0.00000 0.00016 -0.00009 0.00006 0.99582 D2 -3.11504 0.00000 0.00015 -0.00008 0.00007 -3.11497 D3 -1.14982 0.00000 0.00017 -0.00010 0.00007 -1.14975 D4 -1.08939 0.00000 0.00021 -0.00010 0.00011 -1.08928 D5 1.08299 0.00000 0.00020 -0.00008 0.00012 1.08311 D6 3.04821 0.00000 0.00022 -0.00010 0.00012 3.04833 D7 3.10841 0.00000 0.00017 -0.00009 0.00008 3.10849 D8 -1.00239 0.00000 0.00016 -0.00007 0.00009 -1.00230 D9 0.96283 0.00000 0.00018 -0.00009 0.00009 0.96292 D10 1.04648 0.00000 0.00011 -0.00011 0.00000 1.04648 D11 -0.93301 0.00000 0.00006 -0.00012 -0.00006 -0.93306 D12 -3.08356 0.00000 0.00008 -0.00012 -0.00004 -3.08360 D13 -1.11942 0.00000 0.00012 -0.00013 -0.00001 -1.11943 D14 -3.09891 0.00000 0.00007 -0.00014 -0.00007 -3.09897 D15 1.03373 0.00000 0.00009 -0.00014 -0.00005 1.03368 D16 -3.09339 0.00000 0.00008 -0.00008 -0.00001 -3.09339 D17 1.21031 0.00000 0.00003 -0.00009 -0.00006 1.21025 D18 -0.94024 0.00000 0.00005 -0.00009 -0.00004 -0.94028 D19 -1.09357 0.00000 0.00028 -0.00009 0.00018 -1.09338 D20 3.10417 0.00000 0.00024 -0.00008 0.00015 3.10433 D21 0.99479 0.00000 0.00027 -0.00009 0.00018 0.99496 D22 1.07076 0.00000 0.00025 -0.00006 0.00019 1.07095 D23 -1.01469 0.00000 0.00021 -0.00005 0.00016 -1.01453 D24 -3.12408 0.00000 0.00024 -0.00006 0.00018 -3.12389 D25 3.13503 0.00000 0.00028 -0.00010 0.00018 3.13521 D26 1.04958 0.00000 0.00024 -0.00009 0.00015 1.04973 D27 -1.05980 0.00000 0.00027 -0.00010 0.00017 -1.05963 D28 1.11243 0.00000 0.00000 0.00010 0.00010 1.11253 D29 -1.03429 0.00000 0.00004 0.00007 0.00011 -1.03419 D30 -3.10999 0.00000 0.00001 0.00010 0.00011 -3.10988 D31 0.57764 0.00000 0.00070 0.00012 0.00082 0.57846 D32 -2.84983 0.00000 0.00086 0.00030 0.00116 -2.84867 D33 2.70979 0.00000 0.00067 0.00012 0.00078 2.71057 D34 -0.71769 0.00000 0.00083 0.00029 0.00113 -0.71656 D35 -1.55174 0.00000 0.00077 0.00013 0.00089 -1.55085 D36 1.30397 0.00001 0.00093 0.00030 0.00123 1.30520 D37 0.84503 0.00000 0.00029 0.00050 0.00080 0.84583 D38 -1.22499 0.00000 0.00029 0.00053 0.00082 -1.22417 D39 2.96383 0.00000 0.00027 0.00050 0.00077 2.96460 D40 -2.58639 0.00000 0.00046 0.00068 0.00113 -2.58526 D41 1.62678 0.00000 0.00045 0.00071 0.00116 1.62794 D42 -0.46759 0.00000 0.00044 0.00067 0.00111 -0.46648 D43 -1.87822 0.00000 -0.00002 0.00002 0.00000 -1.87822 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003112 0.001800 NO RMS Displacement 0.000700 0.001200 YES Predicted change in Energy=-1.027914D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.843021 -0.206789 1.762078 2 6 0 1.774337 0.646688 1.088693 3 1 0 1.526787 1.525255 1.684465 4 1 0 2.746617 0.812213 0.623277 5 6 0 0.708604 0.417947 0.024359 6 6 0 -0.654314 0.137435 0.670818 7 1 0 -0.922521 1.007239 1.280562 8 1 0 -0.524395 -0.690338 1.382383 9 6 0 -1.749838 -0.176463 -0.280754 10 1 0 -1.498081 -0.709155 -1.188056 11 6 0 -3.167153 -0.102783 0.151854 12 1 0 -3.378149 0.834230 0.675780 13 1 0 -3.420118 -0.909994 0.854219 14 1 0 -3.853913 -0.184941 -0.689826 15 6 0 0.639920 1.595603 -0.938241 16 1 0 0.348293 2.493121 -0.393433 17 1 0 -0.096137 1.412431 -1.719125 18 1 0 1.610803 1.769442 -1.401193 19 8 0 1.090254 -0.663197 -0.843908 20 8 0 1.162530 -1.877483 -0.101740 21 1 0 2.113000 -2.018105 -0.060076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089306 0.000000 3 H 1.762386 1.090002 0.000000 4 H 1.775308 1.090568 1.767069 0.000000 5 C 2.167225 1.523456 2.156735 2.160474 0.000000 6 C 2.747002 2.516407 2.776819 3.467552 1.534321 7 H 3.058422 2.727610 2.535861 3.732644 2.141466 8 H 2.445945 2.675456 3.034378 3.678780 2.143085 9 C 4.133124 3.869467 4.182607 4.691787 2.547617 10 H 4.485379 4.210774 4.732208 4.859316 2.758580 11 C 5.263599 5.085047 5.199276 6.002677 3.912659 12 H 5.433634 5.172406 5.055032 6.125030 4.159229 13 H 5.386959 5.427762 5.575985 6.406867 4.415703 14 H 6.202207 5.960868 6.124864 6.803349 4.657263 15 C 3.462339 2.509144 2.769489 2.736825 1.522560 16 H 3.764300 2.763986 2.577455 3.100179 2.147260 17 H 4.301277 3.459608 3.772405 3.732072 2.162486 18 H 3.737071 2.736212 3.096445 2.510944 2.161643 19 O 2.750660 2.432842 3.372322 2.659513 1.438199 20 O 2.593859 2.857076 3.860290 3.204598 2.343277 21 H 2.583409 2.921556 3.992803 2.979789 2.813149 6 7 8 9 10 6 C 0.000000 7 H 1.095574 0.000000 8 H 1.099278 1.746607 0.000000 9 C 1.484652 2.126807 2.128803 0.000000 10 H 2.209993 3.061266 2.748741 1.081822 0.000000 11 C 2.577089 2.746725 2.973817 1.483698 2.224601 12 H 2.811552 2.534916 3.311722 2.141928 3.064405 13 H 2.963176 3.177347 2.951680 2.148503 2.811663 14 H 3.491807 3.727839 3.954133 2.143489 2.464342 15 C 2.527917 2.776775 3.459256 3.046876 3.153627 16 H 2.772563 2.573922 3.748269 3.397283 3.780885 17 H 2.765683 3.137708 3.771525 2.707070 2.597809 18 H 3.476698 3.767027 4.284610 4.041762 3.981712 19 O 2.445184 3.369717 2.750310 2.936014 2.611518 20 O 2.820933 3.818352 2.541191 3.377484 3.102245 21 H 3.583098 4.490480 3.286261 4.285075 4.003199 11 12 13 14 15 11 C 0.000000 12 H 1.094080 0.000000 13 H 1.099499 1.753830 0.000000 14 H 1.089411 1.769165 1.760102 0.000000 15 C 4.308901 4.396548 5.096552 4.840102 0.000000 16 H 4.403909 4.216812 5.228647 4.991833 1.089680 17 H 3.902253 4.103838 4.802563 4.210931 1.088629 18 H 5.361534 5.484348 6.129961 5.847117 1.089568 19 O 4.408074 4.951602 4.825764 4.969634 2.305184 20 O 4.686152 5.345623 4.780225 5.326842 3.610427 21 H 5.620800 6.231374 5.716576 6.273845 4.000003 16 17 18 19 20 16 H 0.000000 17 H 1.767164 0.000000 18 H 1.770092 1.772620 0.000000 19 O 3.273496 2.545930 2.549366 0.000000 20 O 4.455362 3.876044 3.897382 1.424966 0.000000 21 H 4.855562 4.404692 4.049236 1.869807 0.961720 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 -1.842618 0.197131 1.773211 2 6 0 -1.773798 -0.654203 1.097132 3 1 0 -1.523626 -1.534137 1.689783 4 1 0 -2.746693 -0.819968 0.633089 5 6 0 -0.710502 -0.420472 0.031445 6 6 0 0.653186 -0.139607 0.676126 7 1 0 0.924026 -1.010785 1.282736 8 1 0 0.523248 0.685805 1.390425 9 6 0 1.746347 0.178993 -0.276600 10 1 0 1.491949 0.713982 -1.181812 11 6 0 3.164613 0.106402 0.153062 12 1 0 3.378191 -0.831824 0.673762 13 1 0 3.417575 0.911925 0.857363 14 1 0 3.849613 0.192244 -0.689686 15 6 0 -0.641695 -1.595114 -0.934821 16 1 0 -0.347512 -2.493772 -0.393275 17 1 0 0.092549 -1.408359 -1.716563 18 1 0 -1.613174 -1.769197 -1.396428 19 8 0 -1.095638 0.662630 -0.832833 20 8 0 -1.168523 1.874559 -0.086880 21 1 0 -2.119146 2.013453 -0.042968 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7377689 1.3480108 1.1548132 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 412.8247862226 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 = 412.8118719384 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.63D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p11-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000100 0.000020 -0.000094 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -386.795580285 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000634 0.000002909 -0.000001636 2 6 -0.000002686 -0.000008116 0.000000074 3 1 0.000000650 0.000000116 -0.000003836 4 1 -0.000002095 -0.000001383 0.000000419 5 6 -0.000005156 0.000019689 0.000008745 6 6 -0.000000635 -0.000004699 -0.000003223 7 1 0.000000324 -0.000002417 0.000000105 8 1 0.000001632 0.000002029 -0.000003470 9 6 -0.000000856 0.000000416 0.000007016 10 1 -0.000001013 0.000002813 0.000001134 11 6 0.000001756 -0.000000592 -0.000004770 12 1 -0.000000585 -0.000000403 -0.000001243 13 1 0.000000735 0.000004089 -0.000000274 14 1 0.000002152 0.000000401 0.000002097 15 6 0.000006218 -0.000004135 0.000005337 16 1 -0.000001954 -0.000001020 -0.000002467 17 1 0.000002119 0.000000963 0.000001185 18 1 -0.000002209 0.000000541 0.000001122 19 8 -0.000000654 -0.000013232 -0.000005324 20 8 0.000010733 0.000001620 -0.000001434 21 1 -0.000009110 0.000000408 0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019689 RMS 0.000004517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011943 RMS 0.000002466 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= -8.53D-09 DEPred=-1.03D-08 R= 8.30D-01 Trust test= 8.30D-01 RLast= 3.52D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00072 0.00115 0.00324 0.00332 0.00459 Eigenvalues --- 0.00756 0.00954 0.01124 0.04001 0.04597 Eigenvalues --- 0.05438 0.05519 0.05589 0.05699 0.05875 Eigenvalues --- 0.05931 0.07065 0.07098 0.07217 0.09667 Eigenvalues --- 0.12951 0.15354 0.15435 0.15927 0.15994 Eigenvalues --- 0.15999 0.16003 0.16010 0.16072 0.16115 Eigenvalues --- 0.16225 0.16425 0.17094 0.17384 0.20999 Eigenvalues --- 0.23076 0.26548 0.28441 0.29304 0.31349 Eigenvalues --- 0.32982 0.33024 0.33240 0.33562 0.33645 Eigenvalues --- 0.34017 0.34097 0.34108 0.34179 0.34349 Eigenvalues --- 0.34410 0.34751 0.35008 0.36550 0.38003 Eigenvalues --- 0.44720 0.59545 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.41344753D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.13886 -1.09429 -0.64454 0.65918 -0.05922 Iteration 1 RMS(Cart)= 0.00070046 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05849 0.00000 0.00000 -0.00001 0.00000 2.05849 R2 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R3 2.06087 0.00000 0.00001 -0.00001 0.00000 2.06087 R4 2.87891 -0.00001 -0.00002 -0.00001 -0.00002 2.87889 R5 2.89945 0.00000 0.00002 0.00000 0.00001 2.89946 R6 2.87722 -0.00001 -0.00006 0.00003 -0.00004 2.87719 R7 2.71780 0.00001 0.00005 0.00001 0.00006 2.71787 R8 2.07033 0.00000 -0.00001 0.00000 -0.00001 2.07032 R9 2.07733 0.00000 -0.00001 -0.00001 -0.00001 2.07732 R10 2.80559 -0.00001 -0.00002 0.00000 -0.00002 2.80557 R11 2.04435 0.00000 -0.00001 0.00000 -0.00001 2.04434 R12 2.80378 -0.00001 -0.00002 0.00000 -0.00002 2.80376 R13 2.06751 0.00000 0.00002 0.00000 0.00002 2.06753 R14 2.07775 0.00000 0.00000 -0.00001 -0.00001 2.07775 R15 2.05869 0.00000 0.00000 -0.00001 -0.00001 2.05868 R16 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R17 2.05721 0.00000 0.00001 -0.00001 0.00000 2.05721 R18 2.05898 0.00000 0.00001 -0.00001 0.00000 2.05898 R19 2.69280 0.00000 -0.00002 -0.00001 -0.00002 2.69277 R20 1.81739 -0.00001 0.00001 -0.00001 0.00000 1.81739 A1 1.88385 0.00000 -0.00002 0.00002 0.00000 1.88384 A2 1.90342 0.00000 0.00002 -0.00001 0.00001 1.90343 A3 1.93729 0.00000 0.00002 0.00001 0.00003 1.93732 A4 1.88957 0.00000 0.00000 -0.00001 -0.00001 1.88956 A5 1.92197 0.00000 -0.00002 0.00001 -0.00001 1.92196 A6 1.92656 0.00000 0.00002 -0.00003 -0.00001 1.92655 A7 1.93317 0.00000 0.00002 -0.00002 0.00000 1.93317 A8 1.93597 0.00000 0.00000 0.00000 0.00000 1.93597 A9 1.92731 0.00000 -0.00003 0.00001 -0.00002 1.92729 A10 1.94735 0.00000 0.00005 -0.00002 0.00003 1.94738 A11 1.93120 0.00000 -0.00005 0.00002 -0.00002 1.93118 A12 1.78414 0.00000 0.00000 0.00001 0.00001 1.78415 A13 1.88263 0.00000 0.00000 0.00001 0.00001 1.88264 A14 1.88117 0.00000 -0.00005 0.00000 -0.00006 1.88111 A15 2.00873 0.00000 -0.00005 0.00002 -0.00003 2.00870 A16 1.84057 0.00000 0.00006 -0.00002 0.00004 1.84061 A17 1.92189 0.00000 0.00000 0.00000 0.00001 1.92190 A18 1.92078 0.00000 0.00005 -0.00001 0.00004 1.92082 A19 2.06001 0.00000 -0.00001 0.00000 -0.00001 2.06000 A20 2.10308 0.00000 0.00007 -0.00001 0.00006 2.10314 A21 2.08437 0.00000 0.00003 0.00002 0.00005 2.08442 A22 1.94591 0.00000 0.00000 0.00000 0.00000 1.94591 A23 1.94935 0.00000 0.00004 -0.00001 0.00003 1.94939 A24 1.95323 0.00000 -0.00001 0.00001 0.00000 1.95322 A25 1.85302 0.00000 -0.00004 -0.00001 -0.00005 1.85297 A26 1.88914 0.00000 -0.00001 0.00000 -0.00002 1.88912 A27 1.86830 0.00000 0.00002 0.00001 0.00004 1.86834 A28 1.91033 0.00000 0.00001 0.00001 0.00002 1.91035 A29 1.93249 0.00000 0.00000 -0.00001 -0.00001 1.93248 A30 1.93033 0.00000 0.00000 0.00001 0.00001 1.93034 A31 1.89259 0.00000 0.00000 -0.00002 -0.00001 1.89258 A32 1.89600 0.00000 0.00001 -0.00001 0.00000 1.89600 A33 1.90133 0.00000 -0.00002 0.00001 -0.00001 1.90131 A34 1.91730 0.00000 0.00001 0.00000 0.00001 1.91731 A35 1.76939 0.00000 0.00005 -0.00004 0.00001 1.76940 D1 0.99582 0.00000 -0.00025 -0.00004 -0.00028 0.99554 D2 -3.11497 0.00000 -0.00016 -0.00007 -0.00024 -3.11521 D3 -1.14975 0.00000 -0.00018 -0.00006 -0.00024 -1.14999 D4 -1.08928 0.00000 -0.00021 -0.00007 -0.00029 -1.08957 D5 1.08311 0.00000 -0.00013 -0.00011 -0.00024 1.08287 D6 3.04833 0.00000 -0.00015 -0.00009 -0.00024 3.04809 D7 3.10849 0.00000 -0.00020 -0.00006 -0.00026 3.10823 D8 -1.00230 0.00000 -0.00012 -0.00009 -0.00022 -1.00252 D9 0.96292 0.00000 -0.00014 -0.00007 -0.00022 0.96271 D10 1.04648 0.00000 -0.00014 -0.00006 -0.00020 1.04628 D11 -0.93306 0.00000 -0.00018 -0.00004 -0.00022 -0.93328 D12 -3.08360 0.00000 -0.00017 -0.00003 -0.00020 -3.08380 D13 -1.11943 0.00000 -0.00019 -0.00003 -0.00022 -1.11965 D14 -3.09897 0.00000 -0.00023 -0.00001 -0.00024 -3.09922 D15 1.03368 0.00000 -0.00022 0.00000 -0.00023 1.03346 D16 -3.09339 0.00000 -0.00019 -0.00005 -0.00024 -3.09363 D17 1.21025 0.00000 -0.00023 -0.00003 -0.00026 1.20999 D18 -0.94028 0.00000 -0.00022 -0.00003 -0.00024 -0.94052 D19 -1.09338 0.00000 -0.00017 -0.00010 -0.00027 -1.09365 D20 3.10433 0.00000 -0.00018 -0.00008 -0.00027 3.10406 D21 0.99496 0.00000 -0.00016 -0.00009 -0.00025 0.99471 D22 1.07095 0.00000 -0.00011 -0.00014 -0.00025 1.07070 D23 -1.01453 0.00000 -0.00012 -0.00012 -0.00024 -1.01477 D24 -3.12389 0.00000 -0.00009 -0.00013 -0.00023 -3.12412 D25 3.13521 0.00000 -0.00014 -0.00011 -0.00026 3.13496 D26 1.04973 0.00000 -0.00015 -0.00009 -0.00025 1.04948 D27 -1.05963 0.00000 -0.00013 -0.00011 -0.00023 -1.05986 D28 1.11253 0.00000 -0.00005 -0.00017 -0.00023 1.11230 D29 -1.03419 0.00000 -0.00003 -0.00017 -0.00020 -1.03438 D30 -3.10988 0.00000 -0.00006 -0.00017 -0.00023 -3.11011 D31 0.57846 0.00000 0.00051 0.00013 0.00063 0.57910 D32 -2.84867 0.00000 0.00086 0.00018 0.00104 -2.84763 D33 2.71057 0.00000 0.00047 0.00016 0.00063 2.71120 D34 -0.71656 0.00000 0.00083 0.00021 0.00104 -0.71553 D35 -1.55085 0.00000 0.00057 0.00013 0.00070 -1.55014 D36 1.30520 0.00000 0.00093 0.00018 0.00111 1.30631 D37 0.84583 0.00000 0.00075 0.00027 0.00102 0.84685 D38 -1.22417 0.00000 0.00077 0.00029 0.00106 -1.22310 D39 2.96460 0.00000 0.00072 0.00027 0.00099 2.96560 D40 -2.58526 0.00000 0.00111 0.00032 0.00143 -2.58383 D41 1.62794 0.00000 0.00113 0.00034 0.00147 1.62940 D42 -0.46648 0.00000 0.00108 0.00032 0.00140 -0.46508 D43 -1.87822 0.00000 0.00013 0.00010 0.00023 -1.87799 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003085 0.001800 NO RMS Displacement 0.000700 0.001200 YES Predicted change in Energy=-7.195287D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.843070 -0.206808 1.762110 2 6 0 1.774314 0.646619 1.088671 3 1 0 1.526759 1.525216 1.684401 4 1 0 2.746560 0.812164 0.623194 5 6 0 0.708548 0.417804 0.024402 6 6 0 -0.654257 0.136896 0.670939 7 1 0 -0.922516 1.006458 1.280995 8 1 0 -0.524082 -0.691103 1.382184 9 6 0 -1.749820 -0.176831 -0.280630 10 1 0 -1.498164 -0.709708 -1.187846 11 6 0 -3.167167 -0.102234 0.151681 12 1 0 -3.378027 0.835571 0.674266 13 1 0 -3.420423 -0.908362 0.855180 14 1 0 -3.853828 -0.185401 -0.689974 15 6 0 0.639565 1.595546 -0.938041 16 1 0 0.347541 2.492899 -0.393171 17 1 0 -0.096330 1.412207 -1.719040 18 1 0 1.610436 1.769790 -1.400865 19 8 0 1.090366 -0.663194 -0.844029 20 8 0 1.163233 -1.877488 -0.101954 21 1 0 2.113769 -2.017684 -0.060338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089305 0.000000 3 H 1.762384 1.090004 0.000000 4 H 1.775311 1.090567 1.767064 0.000000 5 C 2.167236 1.523445 2.156717 2.160455 0.000000 6 C 2.746894 2.516402 2.776935 3.467538 1.534326 7 H 3.058096 2.727521 2.535902 3.732636 2.141474 8 H 2.445873 2.675495 3.034692 3.678719 2.143041 9 C 4.133103 3.869442 4.182617 4.691742 2.547589 10 H 4.485420 4.210851 4.732319 4.859387 2.758696 11 C 5.263733 5.084974 5.199112 6.002550 3.912519 12 H 5.434134 5.172432 5.054989 6.124844 4.158960 13 H 5.386934 5.427502 5.575349 6.406692 4.415576 14 H 6.202243 5.960857 6.124915 6.803283 4.657194 15 C 3.462329 2.509119 2.769343 2.736890 1.522541 16 H 3.764341 2.764107 2.577454 3.100509 2.147257 17 H 4.301266 3.459577 3.772346 3.732041 2.162465 18 H 3.737040 2.736084 3.096075 2.510904 2.161632 19 O 2.750784 2.432843 3.372319 2.659399 1.438233 20 O 2.593856 2.856944 3.860260 3.204215 2.343303 21 H 2.583383 2.921295 3.992597 2.979209 2.813082 6 7 8 9 10 6 C 0.000000 7 H 1.095568 0.000000 8 H 1.099271 1.746625 0.000000 9 C 1.484644 2.126800 2.128817 0.000000 10 H 2.209977 3.061335 2.748497 1.081817 0.000000 11 C 2.577116 2.746453 2.974357 1.483687 2.224618 12 H 2.811953 2.535124 3.313138 2.141925 3.064185 13 H 2.962800 3.176065 2.951902 2.148515 2.812205 14 H 3.491878 3.727980 3.954337 2.143475 2.464128 15 C 2.527934 2.776913 3.459231 3.046747 3.153804 16 H 2.772486 2.573983 3.748263 3.396917 3.780850 17 H 2.765809 3.138061 3.771535 2.707045 2.598043 18 H 3.476715 3.767080 4.284567 4.041729 3.982044 19 O 2.445196 3.369742 2.750136 2.936090 2.611678 20 O 2.821060 3.818382 2.541104 3.377875 3.102564 21 H 3.583148 4.490394 3.286175 4.285392 4.003515 11 12 13 14 15 11 C 0.000000 12 H 1.094091 0.000000 13 H 1.099496 1.753804 0.000000 14 H 1.089406 1.769158 1.760118 0.000000 15 C 4.308266 4.395240 5.095949 4.839823 0.000000 16 H 4.402812 4.214975 5.227285 4.991281 1.089680 17 H 3.901687 4.102433 4.802212 4.210714 1.088629 18 H 5.361003 5.483037 6.129582 5.846906 1.089567 19 O 4.408254 4.951571 4.826452 4.969615 2.305205 20 O 4.687026 5.346611 4.781758 5.327272 3.610434 21 H 5.621581 6.232217 5.718046 6.274226 3.999884 16 17 18 19 20 16 H 0.000000 17 H 1.767157 0.000000 18 H 1.770095 1.772611 0.000000 19 O 3.273528 2.545817 2.549500 0.000000 20 O 4.455383 3.876024 3.897409 1.424954 0.000000 21 H 4.855481 4.404541 4.049113 1.869804 0.961720 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 -1.842695 0.196315 1.773252 2 6 0 -1.773566 -0.654836 1.096976 3 1 0 -1.523170 -1.534834 1.689441 4 1 0 -2.746373 -0.820798 0.632824 5 6 0 -0.710277 -0.420570 0.031416 6 6 0 0.653210 -0.139059 0.676252 7 1 0 0.924320 -1.010028 1.283033 8 1 0 0.522783 0.686424 1.390369 9 6 0 1.746346 0.179819 -0.276396 10 1 0 1.491926 0.715079 -1.181435 11 6 0 3.164656 0.106613 0.152982 12 1 0 3.378334 -0.832433 0.672184 13 1 0 3.417687 0.910997 0.858555 14 1 0 3.849549 0.193787 -0.689708 15 6 0 -0.640840 -1.595116 -0.934891 16 1 0 -0.346036 -2.493622 -0.393430 17 1 0 0.093207 -1.407867 -1.716701 18 1 0 -1.612252 -1.769782 -1.396421 19 8 0 -1.095849 0.662432 -0.832850 20 8 0 -1.169659 1.874221 -0.086785 21 1 0 -2.120385 2.012432 -0.042918 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7379842 1.3479273 1.1547743 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 412.8238903721 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 = 412.8109759482 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.63D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p11-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 0.000013 -0.000147 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -386.795580286 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000873 0.000002337 -0.000002714 2 6 -0.000001234 -0.000003136 0.000005606 3 1 0.000001218 -0.000000658 -0.000004079 4 1 -0.000000488 -0.000001113 0.000000612 5 6 0.000000821 0.000001435 0.000007070 6 6 0.000002646 -0.000000480 -0.000007147 7 1 0.000000572 -0.000001864 0.000000931 8 1 -0.000001090 0.000000376 -0.000000271 9 6 -0.000000364 -0.000000787 0.000002261 10 1 -0.000000346 0.000000634 0.000000489 11 6 -0.000003416 0.000000698 -0.000001570 12 1 0.000000537 -0.000000976 -0.000001044 13 1 0.000001502 0.000002243 -0.000000890 14 1 0.000001434 0.000001151 0.000002298 15 6 0.000004370 -0.000000042 -0.000002550 16 1 -0.000001297 -0.000001659 -0.000001361 17 1 0.000001061 0.000000863 0.000001567 18 1 -0.000001754 0.000000607 0.000001518 19 8 -0.000004648 0.000001938 -0.000001504 20 8 0.000008561 -0.000001236 0.000000384 21 1 -0.000008958 -0.000000333 0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008958 RMS 0.000002700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008407 RMS 0.000001549 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= -1.25D-09 DEPred=-7.20D-09 R= 1.74D-01 Trust test= 1.74D-01 RLast= 3.98D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00069 0.00109 0.00215 0.00330 0.00464 Eigenvalues --- 0.00752 0.00961 0.01127 0.04006 0.04604 Eigenvalues --- 0.05453 0.05534 0.05589 0.05699 0.05837 Eigenvalues --- 0.06016 0.07063 0.07162 0.07347 0.09816 Eigenvalues --- 0.13076 0.15372 0.15467 0.15942 0.15998 Eigenvalues --- 0.16000 0.16008 0.16022 0.16088 0.16111 Eigenvalues --- 0.16238 0.16445 0.17189 0.17342 0.21298 Eigenvalues --- 0.23232 0.26569 0.28660 0.29467 0.31415 Eigenvalues --- 0.32997 0.33034 0.33253 0.33569 0.33667 Eigenvalues --- 0.34089 0.34095 0.34157 0.34177 0.34348 Eigenvalues --- 0.34416 0.34796 0.35276 0.36402 0.37146 Eigenvalues --- 0.45001 0.59741 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.81148614D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.23061 -0.04591 -0.48279 0.26053 0.03756 Iteration 1 RMS(Cart)= 0.00020451 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05849 0.00000 0.00000 0.00000 -0.00001 2.05848 R2 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R3 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R4 2.87889 0.00000 -0.00001 0.00000 -0.00001 2.87889 R5 2.89946 0.00000 0.00000 -0.00001 -0.00001 2.89945 R6 2.87719 0.00000 -0.00002 0.00001 -0.00001 2.87718 R7 2.71787 0.00000 0.00003 -0.00002 0.00001 2.71788 R8 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 R9 2.07732 0.00000 -0.00001 0.00000 0.00000 2.07732 R10 2.80557 0.00000 -0.00001 0.00000 -0.00001 2.80556 R11 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R12 2.80376 0.00000 -0.00001 0.00000 -0.00001 2.80376 R13 2.06753 0.00000 0.00000 0.00000 0.00000 2.06754 R14 2.07775 0.00000 0.00000 0.00000 -0.00001 2.07774 R15 2.05868 0.00000 0.00000 -0.00001 -0.00001 2.05867 R16 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R17 2.05721 0.00000 0.00000 0.00000 0.00000 2.05721 R18 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 R19 2.69277 0.00000 -0.00001 0.00001 0.00000 2.69277 R20 1.81739 -0.00001 0.00000 -0.00001 -0.00001 1.81738 A1 1.88384 0.00000 0.00000 0.00002 0.00002 1.88386 A2 1.90343 0.00000 0.00000 -0.00001 0.00000 1.90343 A3 1.93732 0.00000 0.00002 0.00000 0.00002 1.93735 A4 1.88956 0.00000 -0.00001 0.00000 -0.00001 1.88955 A5 1.92196 0.00000 -0.00001 -0.00001 -0.00002 1.92194 A6 1.92655 0.00000 -0.00001 0.00000 -0.00001 1.92654 A7 1.93317 0.00000 0.00000 0.00001 0.00001 1.93318 A8 1.93597 0.00000 -0.00001 0.00000 0.00000 1.93597 A9 1.92729 0.00000 0.00000 0.00001 0.00001 1.92730 A10 1.94738 0.00000 0.00002 0.00000 0.00002 1.94740 A11 1.93118 0.00000 -0.00002 -0.00002 -0.00003 1.93114 A12 1.78415 0.00000 0.00000 0.00000 0.00000 1.78415 A13 1.88264 0.00000 0.00001 0.00000 0.00001 1.88265 A14 1.88111 0.00000 -0.00002 0.00000 -0.00002 1.88110 A15 2.00870 0.00000 -0.00001 0.00002 0.00001 2.00871 A16 1.84061 0.00000 0.00001 -0.00001 0.00000 1.84061 A17 1.92190 0.00000 0.00000 0.00000 0.00001 1.92191 A18 1.92082 0.00000 0.00001 -0.00002 0.00000 1.92082 A19 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 A20 2.10314 0.00000 0.00002 -0.00002 0.00001 2.10315 A21 2.08442 0.00000 0.00000 0.00001 0.00002 2.08444 A22 1.94591 0.00000 0.00000 -0.00001 0.00000 1.94591 A23 1.94939 0.00000 0.00001 -0.00001 0.00000 1.94939 A24 1.95322 0.00000 0.00000 0.00001 0.00001 1.95323 A25 1.85297 0.00000 -0.00001 0.00000 -0.00002 1.85295 A26 1.88912 0.00000 0.00000 0.00000 0.00000 1.88912 A27 1.86834 0.00000 0.00001 0.00001 0.00002 1.86836 A28 1.91035 0.00000 0.00001 0.00000 0.00000 1.91036 A29 1.93248 0.00000 0.00000 -0.00001 -0.00001 1.93248 A30 1.93034 0.00000 0.00001 0.00001 0.00001 1.93035 A31 1.89258 0.00000 -0.00001 -0.00001 -0.00002 1.89256 A32 1.89600 0.00000 0.00001 0.00000 0.00001 1.89601 A33 1.90131 0.00000 -0.00001 0.00001 0.00000 1.90131 A34 1.91731 0.00000 0.00001 -0.00001 0.00000 1.91731 A35 1.76940 0.00000 0.00000 0.00002 0.00002 1.76942 D1 0.99554 0.00000 -0.00019 -0.00005 -0.00024 0.99530 D2 -3.11521 0.00000 -0.00017 -0.00005 -0.00021 -3.11542 D3 -1.14999 0.00000 -0.00017 -0.00004 -0.00021 -1.15020 D4 -1.08957 0.00000 -0.00020 -0.00007 -0.00027 -1.08983 D5 1.08287 0.00000 -0.00018 -0.00006 -0.00024 1.08263 D6 3.04809 0.00000 -0.00018 -0.00006 -0.00024 3.04785 D7 3.10823 0.00000 -0.00018 -0.00006 -0.00023 3.10800 D8 -1.00252 0.00000 -0.00016 -0.00005 -0.00021 -1.00272 D9 0.96271 0.00000 -0.00016 -0.00005 -0.00020 0.96250 D10 1.04628 0.00000 -0.00012 -0.00001 -0.00012 1.04616 D11 -0.93328 0.00000 -0.00012 0.00000 -0.00011 -0.93340 D12 -3.08380 0.00000 -0.00011 0.00001 -0.00010 -3.08390 D13 -1.11965 0.00000 -0.00012 -0.00002 -0.00014 -1.11979 D14 -3.09922 0.00000 -0.00013 -0.00001 -0.00013 -3.09935 D15 1.03346 0.00000 -0.00012 0.00000 -0.00012 1.03333 D16 -3.09363 0.00000 -0.00012 -0.00001 -0.00013 -3.09376 D17 1.20999 0.00000 -0.00012 0.00000 -0.00012 1.20987 D18 -0.94052 0.00000 -0.00012 0.00001 -0.00011 -0.94063 D19 -1.09365 0.00000 -0.00020 -0.00008 -0.00028 -1.09393 D20 3.10406 0.00000 -0.00019 -0.00006 -0.00025 3.10381 D21 0.99471 0.00000 -0.00018 -0.00007 -0.00026 0.99446 D22 1.07070 0.00000 -0.00019 -0.00007 -0.00025 1.07045 D23 -1.01477 0.00000 -0.00018 -0.00005 -0.00023 -1.01500 D24 -3.12412 0.00000 -0.00017 -0.00006 -0.00023 -3.12435 D25 3.13496 0.00000 -0.00020 -0.00009 -0.00028 3.13467 D26 1.04948 0.00000 -0.00019 -0.00007 -0.00026 1.04922 D27 -1.05986 0.00000 -0.00018 -0.00008 -0.00027 -1.06013 D28 1.11230 0.00000 -0.00006 0.00005 -0.00001 1.11229 D29 -1.03438 0.00000 -0.00006 0.00005 -0.00001 -1.03439 D30 -3.11011 0.00000 -0.00007 0.00005 -0.00001 -3.11013 D31 0.57910 0.00000 0.00007 0.00006 0.00013 0.57922 D32 -2.84763 0.00000 0.00017 0.00005 0.00022 -2.84741 D33 2.71120 0.00000 0.00008 0.00007 0.00015 2.71135 D34 -0.71553 0.00000 0.00018 0.00007 0.00024 -0.71528 D35 -1.55014 0.00000 0.00010 0.00005 0.00015 -1.55000 D36 1.30631 0.00000 0.00020 0.00005 0.00024 1.30656 D37 0.84685 0.00000 0.00019 0.00015 0.00035 0.84719 D38 -1.22310 0.00000 0.00020 0.00017 0.00037 -1.22274 D39 2.96560 0.00000 0.00019 0.00015 0.00034 2.96594 D40 -2.58383 0.00000 0.00029 0.00015 0.00044 -2.58339 D41 1.62940 0.00000 0.00030 0.00016 0.00046 1.62987 D42 -0.46508 0.00000 0.00029 0.00015 0.00044 -0.46465 D43 -1.87799 0.00000 0.00012 -0.00005 0.00007 -1.87792 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000748 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-1.975527D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0893 -DE/DX = 0.0 ! ! R2 R(2,3) 1.09 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0906 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5234 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5343 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5225 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4382 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0956 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0993 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4846 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0818 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4837 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0941 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0995 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0894 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0897 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0886 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0896 -DE/DX = 0.0 ! ! R19 R(19,20) 1.425 -DE/DX = 0.0 ! ! R20 R(20,21) 0.9617 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.9361 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.0583 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.0004 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.2637 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.1202 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3834 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.7625 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.9232 -DE/DX = 0.0 ! ! A9 A(2,5,19) 110.4256 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.5767 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.6483 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.2243 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.8674 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.7799 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.0902 -DE/DX = 0.0 ! ! A16 A(7,6,8) 105.4593 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.1168 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0547 -DE/DX = 0.0 ! ! A19 A(6,9,10) 118.0294 -DE/DX = 0.0 ! ! A20 A(6,9,11) 120.5011 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.4285 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.4925 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.6916 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.9115 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.1672 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.2387 -DE/DX = 0.0 ! ! A27 A(13,11,14) 107.0479 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.4552 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.7232 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.6003 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.4368 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.6328 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.9373 -DE/DX = 0.0 ! ! A34 A(5,19,20) 109.854 -DE/DX = 0.0 ! ! A35 A(19,20,21) 101.3792 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 57.0403 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -178.4882 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -65.8893 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -62.4276 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 62.0439 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 174.6428 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 178.0886 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -57.4399 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 55.159 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 59.9476 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -53.4733 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -176.6886 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -64.1511 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -177.572 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 59.2127 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -177.2519 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 69.3272 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -53.8881 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -62.6618 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 177.8495 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 56.9929 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 61.3465 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -58.1422 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -178.9989 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.6197 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 60.131 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.7256 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 63.7304 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -59.2658 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -178.1965 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 33.1797 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -163.1573 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) 155.3403 -DE/DX = 0.0 ! ! D34 D(7,6,9,11) -40.9967 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) -88.8167 -DE/DX = 0.0 ! ! D36 D(8,6,9,11) 74.8463 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 48.5209 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -70.0786 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) 169.9161 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -148.0426 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 93.3579 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) -26.6473 -DE/DX = 0.0 ! ! D43 D(5,19,20,21) -107.6009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.843070 -0.206808 1.762110 2 6 0 1.774314 0.646619 1.088671 3 1 0 1.526759 1.525216 1.684401 4 1 0 2.746560 0.812164 0.623194 5 6 0 0.708548 0.417804 0.024402 6 6 0 -0.654257 0.136896 0.670939 7 1 0 -0.922516 1.006458 1.280995 8 1 0 -0.524082 -0.691103 1.382184 9 6 0 -1.749820 -0.176831 -0.280630 10 1 0 -1.498164 -0.709708 -1.187846 11 6 0 -3.167167 -0.102234 0.151681 12 1 0 -3.378027 0.835571 0.674266 13 1 0 -3.420423 -0.908362 0.855180 14 1 0 -3.853828 -0.185401 -0.689974 15 6 0 0.639565 1.595546 -0.938041 16 1 0 0.347541 2.492899 -0.393171 17 1 0 -0.096330 1.412207 -1.719040 18 1 0 1.610436 1.769790 -1.400865 19 8 0 1.090366 -0.663194 -0.844029 20 8 0 1.163233 -1.877488 -0.101954 21 1 0 2.113769 -2.017684 -0.060338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089305 0.000000 3 H 1.762384 1.090004 0.000000 4 H 1.775311 1.090567 1.767064 0.000000 5 C 2.167236 1.523445 2.156717 2.160455 0.000000 6 C 2.746894 2.516402 2.776935 3.467538 1.534326 7 H 3.058096 2.727521 2.535902 3.732636 2.141474 8 H 2.445873 2.675495 3.034692 3.678719 2.143041 9 C 4.133103 3.869442 4.182617 4.691742 2.547589 10 H 4.485420 4.210851 4.732319 4.859387 2.758696 11 C 5.263733 5.084974 5.199112 6.002550 3.912519 12 H 5.434134 5.172432 5.054989 6.124844 4.158960 13 H 5.386934 5.427502 5.575349 6.406692 4.415576 14 H 6.202243 5.960857 6.124915 6.803283 4.657194 15 C 3.462329 2.509119 2.769343 2.736890 1.522541 16 H 3.764341 2.764107 2.577454 3.100509 2.147257 17 H 4.301266 3.459577 3.772346 3.732041 2.162465 18 H 3.737040 2.736084 3.096075 2.510904 2.161632 19 O 2.750784 2.432843 3.372319 2.659399 1.438233 20 O 2.593856 2.856944 3.860260 3.204215 2.343303 21 H 2.583383 2.921295 3.992597 2.979209 2.813082 6 7 8 9 10 6 C 0.000000 7 H 1.095568 0.000000 8 H 1.099271 1.746625 0.000000 9 C 1.484644 2.126800 2.128817 0.000000 10 H 2.209977 3.061335 2.748497 1.081817 0.000000 11 C 2.577116 2.746453 2.974357 1.483687 2.224618 12 H 2.811953 2.535124 3.313138 2.141925 3.064185 13 H 2.962800 3.176065 2.951902 2.148515 2.812205 14 H 3.491878 3.727980 3.954337 2.143475 2.464128 15 C 2.527934 2.776913 3.459231 3.046747 3.153804 16 H 2.772486 2.573983 3.748263 3.396917 3.780850 17 H 2.765809 3.138061 3.771535 2.707045 2.598043 18 H 3.476715 3.767080 4.284567 4.041729 3.982044 19 O 2.445196 3.369742 2.750136 2.936090 2.611678 20 O 2.821060 3.818382 2.541104 3.377875 3.102564 21 H 3.583148 4.490394 3.286175 4.285392 4.003515 11 12 13 14 15 11 C 0.000000 12 H 1.094091 0.000000 13 H 1.099496 1.753804 0.000000 14 H 1.089406 1.769158 1.760118 0.000000 15 C 4.308266 4.395240 5.095949 4.839823 0.000000 16 H 4.402812 4.214975 5.227285 4.991281 1.089680 17 H 3.901687 4.102433 4.802212 4.210714 1.088629 18 H 5.361003 5.483037 6.129582 5.846906 1.089567 19 O 4.408254 4.951571 4.826452 4.969615 2.305205 20 O 4.687026 5.346611 4.781758 5.327272 3.610434 21 H 5.621581 6.232217 5.718046 6.274226 3.999884 16 17 18 19 20 16 H 0.000000 17 H 1.767157 0.000000 18 H 1.770095 1.772611 0.000000 19 O 3.273528 2.545817 2.549500 0.000000 20 O 4.455383 3.876024 3.897409 1.424954 0.000000 21 H 4.855481 4.404541 4.049113 1.869804 0.961720 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 -1.842695 0.196315 1.773252 2 6 0 -1.773566 -0.654836 1.096976 3 1 0 -1.523170 -1.534834 1.689441 4 1 0 -2.746373 -0.820798 0.632824 5 6 0 -0.710277 -0.420570 0.031416 6 6 0 0.653210 -0.139059 0.676252 7 1 0 0.924320 -1.010028 1.283033 8 1 0 0.522783 0.686424 1.390369 9 6 0 1.746346 0.179819 -0.276396 10 1 0 1.491926 0.715079 -1.181435 11 6 0 3.164656 0.106613 0.152982 12 1 0 3.378334 -0.832433 0.672184 13 1 0 3.417687 0.910997 0.858555 14 1 0 3.849549 0.193787 -0.689708 15 6 0 -0.640840 -1.595116 -0.934891 16 1 0 -0.346036 -2.493622 -0.393430 17 1 0 0.093207 -1.407867 -1.716701 18 1 0 -1.612252 -1.769782 -1.396421 19 8 0 -1.095849 0.662432 -0.832850 20 8 0 -1.169659 1.874221 -0.086785 21 1 0 -2.120385 2.012432 -0.042918 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7379842 1.3479273 1.1547743 ********************************************************************** 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 -- -19.30588 -19.30559 -10.34762 -10.28244 -10.28006 Alpha occ. eigenvalues -- -10.27633 -10.27505 -10.27338 -1.23041 -1.01928 Alpha occ. eigenvalues -- -0.90036 -0.86091 -0.79437 -0.78779 -0.67972 Alpha occ. eigenvalues -- -0.65827 -0.60967 -0.57192 -0.55480 -0.54068 Alpha occ. eigenvalues -- -0.52358 -0.50141 -0.49179 -0.47577 -0.47538 Alpha occ. eigenvalues -- -0.46323 -0.45112 -0.43673 -0.42546 -0.41517 Alpha occ. eigenvalues -- -0.38087 -0.35110 -0.25943 Alpha virt. eigenvalues -- 0.02884 0.03394 0.03740 0.03941 0.05339 Alpha virt. eigenvalues -- 0.05373 0.05441 0.06119 0.06332 0.07452 Alpha virt. eigenvalues -- 0.07861 0.08086 0.08261 0.10213 0.10636 Alpha virt. eigenvalues -- 0.11155 0.11512 0.12057 0.12377 0.12726 Alpha virt. eigenvalues -- 0.13073 0.13677 0.13852 0.14401 0.14510 Alpha virt. eigenvalues -- 0.14905 0.15053 0.15919 0.16185 0.17176 Alpha virt. eigenvalues -- 0.17569 0.17722 0.18294 0.18703 0.19463 Alpha virt. eigenvalues -- 0.20241 0.20748 0.20895 0.21744 0.23023 Alpha virt. eigenvalues -- 0.23318 0.23418 0.23939 0.24669 0.24865 Alpha virt. eigenvalues -- 0.25103 0.25689 0.26567 0.26746 0.27234 Alpha virt. eigenvalues -- 0.27935 0.28685 0.29178 0.29984 0.30080 Alpha virt. eigenvalues -- 0.30604 0.31441 0.31723 0.32219 0.33265 Alpha virt. eigenvalues -- 0.33760 0.33784 0.34364 0.34848 0.35035 Alpha virt. eigenvalues -- 0.35880 0.36091 0.36461 0.37150 0.37337 Alpha virt. eigenvalues -- 0.37714 0.37990 0.38307 0.38736 0.39053 Alpha virt. eigenvalues -- 0.39367 0.39548 0.40152 0.40751 0.41212 Alpha virt. eigenvalues -- 0.41630 0.42107 0.42224 0.42896 0.43714 Alpha virt. eigenvalues -- 0.44031 0.44577 0.45020 0.45609 0.45809 Alpha virt. eigenvalues -- 0.46068 0.46898 0.47485 0.47867 0.48409 Alpha virt. eigenvalues -- 0.48901 0.49085 0.49335 0.49617 0.49845 Alpha virt. eigenvalues -- 0.50097 0.50439 0.50787 0.51710 0.52337 Alpha virt. eigenvalues -- 0.52874 0.53841 0.54449 0.54500 0.55052 Alpha virt. eigenvalues -- 0.56465 0.56514 0.56814 0.58075 0.58293 Alpha virt. eigenvalues -- 0.58640 0.59129 0.59553 0.60843 0.61263 Alpha virt. eigenvalues -- 0.61755 0.62288 0.62488 0.63782 0.64192 Alpha virt. eigenvalues -- 0.65642 0.66054 0.67314 0.67561 0.68635 Alpha virt. eigenvalues -- 0.69210 0.69294 0.70195 0.70878 0.72035 Alpha virt. eigenvalues -- 0.73077 0.73940 0.74255 0.75108 0.75762 Alpha virt. eigenvalues -- 0.76336 0.77050 0.77238 0.77873 0.78363 Alpha virt. eigenvalues -- 0.78650 0.79606 0.79799 0.80562 0.81529 Alpha virt. eigenvalues -- 0.81581 0.82115 0.82951 0.83544 0.83845 Alpha virt. eigenvalues -- 0.84805 0.86055 0.86460 0.87237 0.87825 Alpha virt. eigenvalues -- 0.88234 0.88574 0.88847 0.89591 0.90507 Alpha virt. eigenvalues -- 0.91008 0.91431 0.92082 0.92190 0.93473 Alpha virt. eigenvalues -- 0.93676 0.94414 0.95219 0.95443 0.96183 Alpha virt. eigenvalues -- 0.96894 0.97025 0.98314 0.98630 0.98923 Alpha virt. eigenvalues -- 1.00107 1.00298 1.00530 1.01398 1.01759 Alpha virt. eigenvalues -- 1.03030 1.03915 1.04731 1.05000 1.05614 Alpha virt. eigenvalues -- 1.06471 1.07201 1.08070 1.08343 1.08633 Alpha virt. eigenvalues -- 1.09596 1.10120 1.10989 1.11167 1.12457 Alpha virt. eigenvalues -- 1.12961 1.13533 1.13851 1.14650 1.15343 Alpha virt. eigenvalues -- 1.16123 1.16302 1.17021 1.17654 1.18151 Alpha virt. eigenvalues -- 1.18529 1.20278 1.21006 1.21756 1.22623 Alpha virt. eigenvalues -- 1.23159 1.23572 1.23952 1.24719 1.25484 Alpha virt. eigenvalues -- 1.25721 1.26244 1.27186 1.28365 1.29750 Alpha virt. eigenvalues -- 1.30794 1.31059 1.31531 1.32817 1.33607 Alpha virt. eigenvalues -- 1.34524 1.35089 1.36684 1.37567 1.38390 Alpha virt. eigenvalues -- 1.39413 1.40155 1.41108 1.41837 1.42523 Alpha virt. eigenvalues -- 1.42667 1.43725 1.44350 1.44558 1.45578 Alpha virt. eigenvalues -- 1.46715 1.47757 1.48004 1.49138 1.49824 Alpha virt. eigenvalues -- 1.50633 1.51137 1.52101 1.52303 1.52814 Alpha virt. eigenvalues -- 1.53129 1.54128 1.55077 1.55986 1.56340 Alpha virt. eigenvalues -- 1.57235 1.57653 1.58219 1.58583 1.59340 Alpha virt. eigenvalues -- 1.60199 1.60546 1.60767 1.61502 1.62188 Alpha virt. eigenvalues -- 1.62840 1.63838 1.64415 1.65276 1.65568 Alpha virt. eigenvalues -- 1.66511 1.67299 1.67642 1.68676 1.69575 Alpha virt. eigenvalues -- 1.70216 1.71471 1.72023 1.72158 1.72883 Alpha virt. eigenvalues -- 1.73466 1.74284 1.75679 1.77052 1.77965 Alpha virt. eigenvalues -- 1.78730 1.79034 1.79881 1.80749 1.82367 Alpha virt. eigenvalues -- 1.82649 1.83180 1.83849 1.84890 1.86290 Alpha virt. eigenvalues -- 1.86634 1.87452 1.88471 1.88583 1.90132 Alpha virt. eigenvalues -- 1.91584 1.92088 1.93411 1.93879 1.94260 Alpha virt. eigenvalues -- 1.95553 1.96905 1.97456 1.97912 1.99386 Alpha virt. eigenvalues -- 1.99724 2.01628 2.02238 2.03690 2.03883 Alpha virt. eigenvalues -- 2.04858 2.06814 2.08161 2.09116 2.10119 Alpha virt. eigenvalues -- 2.11166 2.11918 2.12577 2.13892 2.14696 Alpha virt. eigenvalues -- 2.15490 2.15958 2.17454 2.18057 2.18837 Alpha virt. eigenvalues -- 2.19447 2.20785 2.22253 2.22596 2.24067 Alpha virt. eigenvalues -- 2.24659 2.25441 2.26163 2.28222 2.29602 Alpha virt. eigenvalues -- 2.30590 2.32407 2.33278 2.34803 2.35641 Alpha virt. eigenvalues -- 2.36893 2.38140 2.39692 2.40680 2.42066 Alpha virt. eigenvalues -- 2.44454 2.44728 2.45830 2.47049 2.49009 Alpha virt. eigenvalues -- 2.49980 2.53336 2.54900 2.57500 2.59805 Alpha virt. eigenvalues -- 2.61225 2.64776 2.65778 2.68699 2.72708 Alpha virt. eigenvalues -- 2.75050 2.75885 2.77962 2.79114 2.80958 Alpha virt. eigenvalues -- 2.83253 2.87801 2.90469 2.92018 2.94352 Alpha virt. eigenvalues -- 2.97543 2.98621 3.01747 3.05333 3.07616 Alpha virt. eigenvalues -- 3.08570 3.10131 3.14611 3.15483 3.15900 Alpha virt. eigenvalues -- 3.18887 3.20611 3.21924 3.25144 3.25251 Alpha virt. eigenvalues -- 3.27276 3.28354 3.30439 3.33011 3.33719 Alpha virt. eigenvalues -- 3.34258 3.35982 3.38353 3.39217 3.39483 Alpha virt. eigenvalues -- 3.41683 3.42801 3.43710 3.45168 3.45967 Alpha virt. eigenvalues -- 3.46115 3.47881 3.48535 3.49491 3.51175 Alpha virt. eigenvalues -- 3.51900 3.52820 3.53134 3.55724 3.56265 Alpha virt. eigenvalues -- 3.57141 3.58060 3.59063 3.59385 3.61475 Alpha virt. eigenvalues -- 3.62610 3.63544 3.64633 3.65162 3.66073 Alpha virt. eigenvalues -- 3.68128 3.68981 3.70403 3.70933 3.71826 Alpha virt. eigenvalues -- 3.73503 3.74639 3.75461 3.75763 3.77493 Alpha virt. eigenvalues -- 3.79039 3.80248 3.81314 3.81722 3.82036 Alpha virt. eigenvalues -- 3.83120 3.84340 3.85768 3.87148 3.88406 Alpha virt. eigenvalues -- 3.89015 3.91689 3.92121 3.92654 3.94198 Alpha virt. eigenvalues -- 3.95233 3.97036 3.97788 3.98968 3.99302 Alpha virt. eigenvalues -- 4.01134 4.02318 4.03073 4.04566 4.05873 Alpha virt. eigenvalues -- 4.07016 4.08821 4.09000 4.11072 4.11968 Alpha virt. eigenvalues -- 4.12713 4.14509 4.15588 4.17669 4.18697 Alpha virt. eigenvalues -- 4.19628 4.20844 4.21890 4.22416 4.23799 Alpha virt. eigenvalues -- 4.25165 4.25360 4.26822 4.28704 4.31738 Alpha virt. eigenvalues -- 4.33785 4.33926 4.37589 4.39340 4.40585 Alpha virt. eigenvalues -- 4.41693 4.42306 4.44290 4.45471 4.46111 Alpha virt. eigenvalues -- 4.47652 4.48515 4.52179 4.52918 4.53366 Alpha virt. eigenvalues -- 4.55399 4.55932 4.57109 4.58116 4.59151 Alpha virt. eigenvalues -- 4.59867 4.61470 4.62534 4.64708 4.66114 Alpha virt. eigenvalues -- 4.66918 4.69548 4.69972 4.71249 4.72673 Alpha virt. eigenvalues -- 4.74789 4.75270 4.76090 4.77974 4.78644 Alpha virt. eigenvalues -- 4.79709 4.81479 4.84142 4.84908 4.88535 Alpha virt. eigenvalues -- 4.89472 4.91469 4.92377 4.94021 4.94996 Alpha virt. eigenvalues -- 4.98263 4.99302 5.02018 5.03159 5.04278 Alpha virt. eigenvalues -- 5.05560 5.06453 5.08514 5.09968 5.10456 Alpha virt. eigenvalues -- 5.12701 5.14449 5.15336 5.16631 5.17696 Alpha virt. eigenvalues -- 5.19114 5.20923 5.22264 5.23185 5.25300 Alpha virt. eigenvalues -- 5.26297 5.27604 5.28744 5.29751 5.30597 Alpha virt. eigenvalues -- 5.32767 5.33927 5.34132 5.37390 5.38896 Alpha virt. eigenvalues -- 5.40401 5.41849 5.43384 5.46602 5.48485 Alpha virt. eigenvalues -- 5.50500 5.52088 5.55761 5.57680 5.59530 Alpha virt. eigenvalues -- 5.61280 5.61842 5.65540 5.66438 5.70423 Alpha virt. eigenvalues -- 5.76132 5.78051 5.83756 5.84903 5.88028 Alpha virt. eigenvalues -- 5.90481 5.92389 5.93983 5.96454 5.97403 Alpha virt. eigenvalues -- 6.01295 6.03359 6.04067 6.07149 6.08204 Alpha virt. eigenvalues -- 6.12161 6.13919 6.24611 6.32955 6.36984 Alpha virt. eigenvalues -- 6.39237 6.39950 6.47862 6.51600 6.54484 Alpha virt. eigenvalues -- 6.55783 6.58753 6.61274 6.64880 6.69630 Alpha virt. eigenvalues -- 6.72696 6.73495 6.75560 6.80262 6.86799 Alpha virt. eigenvalues -- 6.94704 6.95649 7.00182 7.03451 7.04640 Alpha virt. eigenvalues -- 7.13603 7.16216 7.23010 7.34512 7.42767 Alpha virt. eigenvalues -- 7.54563 7.65611 7.79377 7.88358 8.26347 Alpha virt. eigenvalues -- 8.43242 15.51727 15.83579 16.51247 17.15567 Alpha virt. eigenvalues -- 17.68329 18.08767 18.84395 19.75696 Beta occ. eigenvalues -- -19.30589 -19.30557 -10.34742 -10.28082 -10.27634 Beta occ. eigenvalues -- -10.27493 -10.27415 -10.27125 -1.23038 -1.01904 Beta occ. eigenvalues -- -0.89251 -0.84984 -0.79404 -0.78550 -0.67005 Beta occ. eigenvalues -- -0.64592 -0.60732 -0.56832 -0.55286 -0.53866 Beta occ. eigenvalues -- -0.51466 -0.49236 -0.48693 -0.47546 -0.47115 Beta occ. eigenvalues -- -0.46283 -0.44681 -0.43142 -0.42302 -0.41090 Beta occ. eigenvalues -- -0.38015 -0.35061 Beta virt. eigenvalues -- 0.02859 0.03084 0.03724 0.03980 0.04104 Beta virt. eigenvalues -- 0.05466 0.05702 0.05879 0.06396 0.06512 Beta virt. eigenvalues -- 0.07644 0.08125 0.08424 0.08628 0.10323 Beta virt. eigenvalues -- 0.10724 0.11307 0.11699 0.12188 0.12453 Beta virt. eigenvalues -- 0.12820 0.13329 0.13856 0.14045 0.14530 Beta virt. eigenvalues -- 0.14697 0.15113 0.15197 0.16043 0.16425 Beta virt. eigenvalues -- 0.17439 0.17700 0.17849 0.18604 0.18910 Beta virt. eigenvalues -- 0.19595 0.20416 0.20871 0.21010 0.21868 Beta virt. eigenvalues -- 0.23148 0.23440 0.23614 0.24124 0.24868 Beta virt. eigenvalues -- 0.24997 0.25316 0.25809 0.26681 0.26925 Beta virt. eigenvalues -- 0.27475 0.28021 0.28846 0.29412 0.30095 Beta virt. eigenvalues -- 0.30325 0.31026 0.31596 0.31872 0.32321 Beta virt. eigenvalues -- 0.33372 0.33775 0.33913 0.34530 0.35022 Beta virt. eigenvalues -- 0.35131 0.35980 0.36505 0.36640 0.37254 Beta virt. eigenvalues -- 0.37414 0.37927 0.38173 0.38510 0.38800 Beta virt. eigenvalues -- 0.39199 0.39633 0.39715 0.40474 0.40779 Beta virt. eigenvalues -- 0.41594 0.41755 0.42239 0.42340 0.42990 Beta virt. eigenvalues -- 0.43775 0.44113 0.44748 0.45067 0.45707 Beta virt. eigenvalues -- 0.45947 0.46134 0.47023 0.47567 0.47966 Beta virt. eigenvalues -- 0.48665 0.49034 0.49165 0.49391 0.49953 Beta virt. eigenvalues -- 0.50089 0.50252 0.50563 0.50907 0.51765 Beta virt. eigenvalues -- 0.52396 0.52924 0.53938 0.54423 0.54665 Beta virt. eigenvalues -- 0.55279 0.56488 0.56708 0.56843 0.58103 Beta virt. eigenvalues -- 0.58448 0.58709 0.59376 0.59646 0.61014 Beta virt. eigenvalues -- 0.61328 0.61802 0.62298 0.62504 0.63812 Beta virt. eigenvalues -- 0.64241 0.65625 0.66135 0.67360 0.67731 Beta virt. eigenvalues -- 0.68710 0.69239 0.69464 0.70304 0.70879 Beta virt. eigenvalues -- 0.72136 0.73121 0.73871 0.74424 0.75178 Beta virt. eigenvalues -- 0.75808 0.76458 0.77070 0.77325 0.78266 Beta virt. eigenvalues -- 0.78401 0.78662 0.79675 0.79844 0.80671 Beta virt. eigenvalues -- 0.81546 0.81733 0.82262 0.82985 0.83526 Beta virt. eigenvalues -- 0.83885 0.84813 0.86189 0.86534 0.87246 Beta virt. eigenvalues -- 0.87939 0.88275 0.88706 0.88898 0.89599 Beta virt. eigenvalues -- 0.90538 0.91039 0.91492 0.92091 0.92278 Beta virt. eigenvalues -- 0.93522 0.93730 0.94529 0.95284 0.95541 Beta virt. eigenvalues -- 0.96356 0.97036 0.97127 0.98437 0.98646 Beta virt. eigenvalues -- 0.99115 1.00178 1.00431 1.00587 1.01422 Beta virt. eigenvalues -- 1.01954 1.03264 1.03873 1.04751 1.05153 Beta virt. eigenvalues -- 1.05681 1.06573 1.07252 1.08128 1.08402 Beta virt. eigenvalues -- 1.08632 1.09625 1.10199 1.11033 1.11262 Beta virt. eigenvalues -- 1.12439 1.13011 1.13583 1.14035 1.14624 Beta virt. eigenvalues -- 1.15372 1.16134 1.16280 1.17075 1.17700 Beta virt. eigenvalues -- 1.18214 1.18627 1.20347 1.20966 1.21818 Beta virt. eigenvalues -- 1.22742 1.23188 1.23621 1.23995 1.24738 Beta virt. eigenvalues -- 1.25489 1.25930 1.26244 1.27205 1.28366 Beta virt. eigenvalues -- 1.29791 1.30871 1.31043 1.31581 1.32825 Beta virt. eigenvalues -- 1.33691 1.34577 1.35138 1.36823 1.37565 Beta virt. eigenvalues -- 1.38571 1.39501 1.40280 1.41294 1.41826 Beta virt. eigenvalues -- 1.42501 1.42725 1.43791 1.44347 1.44546 Beta virt. eigenvalues -- 1.45602 1.46735 1.47800 1.48048 1.49207 Beta virt. eigenvalues -- 1.50019 1.50701 1.51315 1.52128 1.52316 Beta virt. eigenvalues -- 1.52818 1.53180 1.54170 1.55414 1.56112 Beta virt. eigenvalues -- 1.56441 1.57304 1.57750 1.58409 1.58659 Beta virt. eigenvalues -- 1.59387 1.60322 1.60671 1.60965 1.61707 Beta virt. eigenvalues -- 1.62205 1.62919 1.63931 1.64484 1.65349 Beta virt. eigenvalues -- 1.65788 1.66573 1.67459 1.67799 1.68751 Beta virt. eigenvalues -- 1.69732 1.70295 1.71596 1.72058 1.72418 Beta virt. eigenvalues -- 1.73032 1.73551 1.74950 1.75770 1.77104 Beta virt. eigenvalues -- 1.78055 1.78803 1.79190 1.79943 1.80834 Beta virt. eigenvalues -- 1.82494 1.82786 1.83385 1.84158 1.85050 Beta virt. eigenvalues -- 1.86346 1.86733 1.87752 1.88626 1.88768 Beta virt. eigenvalues -- 1.90217 1.91656 1.92262 1.93673 1.93972 Beta virt. eigenvalues -- 1.94424 1.95666 1.97147 1.97616 1.97962 Beta virt. eigenvalues -- 1.99536 1.99887 2.01708 2.02312 2.03891 Beta virt. eigenvalues -- 2.04033 2.04975 2.06883 2.08325 2.09239 Beta virt. eigenvalues -- 2.10208 2.11264 2.12073 2.12996 2.13991 Beta virt. eigenvalues -- 2.14827 2.15675 2.16174 2.17515 2.18326 Beta virt. eigenvalues -- 2.18956 2.19584 2.20983 2.22499 2.22715 Beta virt. eigenvalues -- 2.24242 2.24829 2.25546 2.26367 2.28354 Beta virt. eigenvalues -- 2.29936 2.30659 2.32502 2.33388 2.35095 Beta virt. eigenvalues -- 2.35828 2.37000 2.38334 2.39913 2.40797 Beta virt. eigenvalues -- 2.42179 2.44578 2.44908 2.46022 2.47223 Beta virt. eigenvalues -- 2.49313 2.50118 2.53440 2.55016 2.57552 Beta virt. eigenvalues -- 2.59955 2.61351 2.64932 2.65878 2.69080 Beta virt. eigenvalues -- 2.72776 2.75131 2.76060 2.78047 2.79157 Beta virt. eigenvalues -- 2.81137 2.83337 2.88035 2.90736 2.92393 Beta virt. eigenvalues -- 2.94523 2.97982 2.99183 3.01983 3.05634 Beta virt. eigenvalues -- 3.08030 3.08732 3.12273 3.14871 3.16481 Beta virt. eigenvalues -- 3.16624 3.18930 3.20738 3.22504 3.25252 Beta virt. eigenvalues -- 3.25496 3.27726 3.28603 3.30862 3.33420 Beta virt. eigenvalues -- 3.34528 3.34693 3.36420 3.38836 3.39753 Beta virt. eigenvalues -- 3.40142 3.41799 3.43076 3.44217 3.45836 Beta virt. eigenvalues -- 3.46125 3.46604 3.48074 3.49231 3.49839 Beta virt. eigenvalues -- 3.51318 3.52373 3.53297 3.53625 3.56277 Beta virt. eigenvalues -- 3.56566 3.57412 3.58418 3.59430 3.59658 Beta virt. eigenvalues -- 3.61954 3.63048 3.63680 3.64760 3.65447 Beta virt. eigenvalues -- 3.66438 3.68450 3.69373 3.70928 3.71515 Beta virt. eigenvalues -- 3.72592 3.73924 3.75360 3.75744 3.75984 Beta virt. eigenvalues -- 3.78022 3.79192 3.80577 3.81502 3.82468 Beta virt. eigenvalues -- 3.82704 3.83607 3.85060 3.86404 3.87525 Beta virt. eigenvalues -- 3.88794 3.89384 3.92036 3.92527 3.92945 Beta virt. eigenvalues -- 3.94498 3.95764 3.97552 3.97986 3.99429 Beta virt. eigenvalues -- 3.99822 4.01348 4.02577 4.03671 4.04802 Beta virt. eigenvalues -- 4.06186 4.07519 4.09019 4.09225 4.11333 Beta virt. eigenvalues -- 4.12199 4.13306 4.14865 4.15913 4.18131 Beta virt. eigenvalues -- 4.19171 4.20126 4.21033 4.22163 4.22836 Beta virt. eigenvalues -- 4.24058 4.25324 4.25499 4.27164 4.29315 Beta virt. eigenvalues -- 4.31931 4.34067 4.34209 4.38032 4.39477 Beta virt. eigenvalues -- 4.41138 4.41897 4.42672 4.44606 4.45640 Beta virt. eigenvalues -- 4.46411 4.47857 4.48623 4.52576 4.53188 Beta virt. eigenvalues -- 4.53908 4.55639 4.56108 4.57298 4.58399 Beta virt. eigenvalues -- 4.59357 4.60263 4.61818 4.62885 4.64821 Beta virt. eigenvalues -- 4.66232 4.67295 4.69762 4.70067 4.71534 Beta virt. eigenvalues -- 4.72923 4.75231 4.75383 4.76329 4.78405 Beta virt. eigenvalues -- 4.78897 4.79857 4.81648 4.84522 4.85031 Beta virt. eigenvalues -- 4.88670 4.89684 4.91593 4.92511 4.94400 Beta virt. eigenvalues -- 4.95273 4.98661 4.99554 5.02315 5.03505 Beta virt. eigenvalues -- 5.04534 5.05711 5.06715 5.08598 5.10405 Beta virt. eigenvalues -- 5.11304 5.13061 5.14601 5.15491 5.16861 Beta virt. eigenvalues -- 5.17809 5.19368 5.21170 5.22484 5.23611 Beta virt. eigenvalues -- 5.25498 5.26971 5.27746 5.28848 5.30066 Beta virt. eigenvalues -- 5.30894 5.32974 5.34069 5.34261 5.37633 Beta virt. eigenvalues -- 5.39178 5.40607 5.42106 5.43490 5.46716 Beta virt. eigenvalues -- 5.48727 5.50647 5.52303 5.56138 5.57772 Beta virt. eigenvalues -- 5.59798 5.61447 5.62076 5.65707 5.66636 Beta virt. eigenvalues -- 5.70533 5.76675 5.78389 5.83802 5.85004 Beta virt. eigenvalues -- 5.88325 5.90606 5.92632 5.94147 5.96512 Beta virt. eigenvalues -- 5.97465 6.01663 6.03675 6.04435 6.07299 Beta virt. eigenvalues -- 6.08395 6.12314 6.13962 6.24647 6.33063 Beta virt. eigenvalues -- 6.37370 6.39336 6.40185 6.47889 6.51870 Beta virt. eigenvalues -- 6.54559 6.55847 6.58781 6.61297 6.64898 Beta virt. eigenvalues -- 6.69668 6.72701 6.73618 6.75579 6.80268 Beta virt. eigenvalues -- 6.86808 6.94707 6.95654 7.00192 7.03453 Beta virt. eigenvalues -- 7.04647 7.13610 7.16221 7.23014 7.34517 Beta virt. eigenvalues -- 7.42773 7.54566 7.65610 7.79377 7.88358 Beta virt. eigenvalues -- 8.26346 8.43246 15.51726 15.83593 16.52669 Beta virt. eigenvalues -- 17.15606 17.68460 18.08773 18.84629 19.75970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.397371 0.464475 0.007739 -0.018666 -0.107205 -0.048813 2 C 0.464475 7.165537 0.466376 0.433523 -0.673887 0.129327 3 H 0.007739 0.466376 0.381377 0.000568 0.004492 -0.016006 4 H -0.018666 0.433523 0.000568 0.415113 -0.029939 0.001565 5 C -0.107205 -0.673887 0.004492 -0.029939 6.231926 -0.191213 6 C -0.048813 0.129327 -0.016006 0.001565 -0.191213 6.118863 7 H -0.002509 -0.037267 -0.005444 -0.001574 -0.017928 0.320565 8 H -0.027458 -0.089492 -0.008756 -0.001946 -0.078939 0.452132 9 C 0.008787 -0.036164 0.005537 -0.004059 0.123497 -0.261943 10 H -0.000401 -0.002969 0.001865 0.000142 0.030221 -0.018598 11 C 0.000991 -0.001299 -0.000411 0.000922 -0.044645 0.003061 12 H -0.000029 -0.000719 0.000115 0.000089 -0.001424 -0.009952 13 H 0.000235 0.000850 0.000020 0.000076 -0.004612 -0.007725 14 H 0.000030 0.000925 -0.000044 0.000030 -0.003447 0.008257 15 C 0.015593 -0.149636 -0.027577 -0.035029 -0.732027 -0.076400 16 H -0.004216 -0.031488 -0.009717 0.002270 -0.045643 0.001744 17 H 0.003038 0.022965 0.003089 -0.002976 -0.092418 -0.056700 18 H 0.000843 -0.052896 -0.006442 -0.017512 -0.104091 -0.000966 19 O 0.006523 0.032597 -0.012590 -0.004115 -0.520271 0.089911 20 O 0.021663 -0.035600 -0.006850 -0.003021 -0.077252 -0.096396 21 H 0.002730 -0.005323 0.000756 0.000519 0.034062 0.011172 7 8 9 10 11 12 1 H -0.002509 -0.027458 0.008787 -0.000401 0.000991 -0.000029 2 C -0.037267 -0.089492 -0.036164 -0.002969 -0.001299 -0.000719 3 H -0.005444 -0.008756 0.005537 0.001865 -0.000411 0.000115 4 H -0.001574 -0.001946 -0.004059 0.000142 0.000922 0.000089 5 C -0.017928 -0.078939 0.123497 0.030221 -0.044645 -0.001424 6 C 0.320565 0.452132 -0.261943 -0.018598 0.003061 -0.009952 7 H 0.527993 0.000271 -0.087141 -0.008639 0.025182 -0.003416 8 H 0.000271 0.480917 -0.129424 -0.003155 -0.016154 -0.001354 9 C -0.087141 -0.129424 7.121047 0.186184 -0.211017 -0.013130 10 H -0.008639 -0.003155 0.186184 0.493189 -0.047403 0.004084 11 C 0.025182 -0.016154 -0.211017 -0.047403 6.142784 0.399924 12 H -0.003416 -0.001354 -0.013130 0.004084 0.399924 0.358835 13 H 0.000037 -0.001237 -0.029343 -0.003970 0.406166 0.014591 14 H -0.000098 0.001017 -0.028746 -0.009191 0.404795 -0.007844 15 C 0.036540 0.019613 -0.036359 -0.042163 0.006630 0.001193 16 H 0.006093 0.008868 -0.018739 -0.000655 0.000281 0.000360 17 H 0.006522 -0.003576 -0.013131 -0.000999 0.000888 -0.000491 18 H 0.000598 0.002173 0.025730 -0.003729 -0.001076 -0.000018 19 O -0.008872 0.018604 0.024994 0.012134 -0.002060 0.000475 20 O 0.011466 0.021540 0.001118 -0.018560 -0.001160 -0.000272 21 H -0.001953 -0.003565 0.000859 0.000922 0.000629 0.000002 13 14 15 16 17 18 1 H 0.000235 0.000030 0.015593 -0.004216 0.003038 0.000843 2 C 0.000850 0.000925 -0.149636 -0.031488 0.022965 -0.052896 3 H 0.000020 -0.000044 -0.027577 -0.009717 0.003089 -0.006442 4 H 0.000076 0.000030 -0.035029 0.002270 -0.002976 -0.017512 5 C -0.004612 -0.003447 -0.732027 -0.045643 -0.092418 -0.104091 6 C -0.007725 0.008257 -0.076400 0.001744 -0.056700 -0.000966 7 H 0.000037 -0.000098 0.036540 0.006093 0.006522 0.000598 8 H -0.001237 0.001017 0.019613 0.008868 -0.003576 0.002173 9 C -0.029343 -0.028746 -0.036359 -0.018739 -0.013131 0.025730 10 H -0.003970 -0.009191 -0.042163 -0.000655 -0.000999 -0.003729 11 C 0.406166 0.404795 0.006630 0.000281 0.000888 -0.001076 12 H 0.014591 -0.007844 0.001193 0.000360 -0.000491 -0.000018 13 H 0.350246 -0.004992 0.000227 0.000054 -0.000128 0.000025 14 H -0.004992 0.348658 0.001202 -0.000159 0.000802 -0.000165 15 C 0.000227 0.001202 6.841494 0.449999 0.406479 0.459850 16 H 0.000054 -0.000159 0.449999 0.375942 -0.012172 -0.003862 17 H -0.000128 0.000802 0.406479 -0.012172 0.422497 -0.013092 18 H 0.000025 -0.000165 0.459850 -0.003862 -0.013092 0.440931 19 O 0.000038 0.000077 0.105816 -0.000945 0.041060 0.025019 20 O 0.001369 -0.000333 0.034474 0.003931 -0.004244 0.000028 21 H -0.000147 0.000094 -0.008582 -0.000097 -0.001648 -0.000556 19 20 21 1 H 0.006523 0.021663 0.002730 2 C 0.032597 -0.035600 -0.005323 3 H -0.012590 -0.006850 0.000756 4 H -0.004115 -0.003021 0.000519 5 C -0.520271 -0.077252 0.034062 6 C 0.089911 -0.096396 0.011172 7 H -0.008872 0.011466 -0.001953 8 H 0.018604 0.021540 -0.003565 9 C 0.024994 0.001118 0.000859 10 H 0.012134 -0.018560 0.000922 11 C -0.002060 -0.001160 0.000629 12 H 0.000475 -0.000272 0.000002 13 H 0.000038 0.001369 -0.000147 14 H 0.000077 -0.000333 0.000094 15 C 0.105816 0.034474 -0.008582 16 H -0.000945 0.003931 -0.000097 17 H 0.041060 -0.004244 -0.001648 18 H 0.025019 0.000028 -0.000556 19 O 8.977725 -0.182673 0.018465 20 O -0.182673 8.533374 0.137258 21 H 0.018465 0.137258 0.679035 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000738 -0.004362 -0.001044 0.002314 0.004693 -0.001039 2 C -0.004362 0.012732 -0.000648 0.003430 -0.003451 0.000288 3 H -0.001044 -0.000648 -0.000121 0.000524 0.001215 -0.000888 4 H 0.002314 0.003430 0.000524 -0.006218 -0.003191 0.001861 5 C 0.004693 -0.003451 0.001215 -0.003191 0.032478 -0.011657 6 C -0.001039 0.000288 -0.000888 0.001861 -0.011657 -0.052339 7 H -0.001626 -0.000574 -0.000599 0.000918 -0.008984 0.020082 8 H 0.001765 -0.000653 0.000574 -0.000748 -0.002861 0.011042 9 C -0.000318 -0.007250 -0.000238 0.000196 0.034810 -0.054272 10 H -0.000061 -0.001043 -0.000093 -0.000001 0.008295 0.009657 11 C 0.000224 0.001127 0.000124 -0.000221 -0.001281 0.030866 12 H 0.000006 -0.000080 -0.000034 -0.000013 0.001116 0.005298 13 H -0.000016 0.000056 0.000057 -0.000020 -0.000242 0.002473 14 H 0.000041 0.000089 -0.000022 -0.000006 -0.000660 0.001727 15 C -0.001483 0.000533 0.000175 0.001033 -0.023324 0.012200 16 H 0.000223 0.001385 0.000414 -0.000568 -0.002237 0.000543 17 H -0.000176 0.000885 0.000075 -0.000395 -0.003835 0.004124 18 H 0.000395 -0.002739 0.000000 0.000482 0.006088 -0.007196 19 O -0.000329 -0.000066 -0.000095 0.000839 -0.002422 0.001612 20 O 0.000520 -0.000329 -0.000113 -0.000079 0.000433 0.001090 21 H -0.000175 -0.000188 0.000074 -0.000166 0.000240 0.000177 7 8 9 10 11 12 1 H -0.001626 0.001765 -0.000318 -0.000061 0.000224 0.000006 2 C -0.000574 -0.000653 -0.007250 -0.001043 0.001127 -0.000080 3 H -0.000599 0.000574 -0.000238 -0.000093 0.000124 -0.000034 4 H 0.000918 -0.000748 0.000196 -0.000001 -0.000221 -0.000013 5 C -0.008984 -0.002861 0.034810 0.008295 -0.001281 0.001116 6 C 0.020082 0.011042 -0.054272 0.009657 0.030866 0.005298 7 H 0.035982 -0.000751 -0.056459 0.001574 0.003347 0.000361 8 H -0.000751 0.024831 0.033020 0.000750 0.001693 0.001058 9 C -0.056459 0.033020 1.339672 -0.066556 -0.099378 -0.018405 10 H 0.001574 0.000750 -0.066556 -0.070237 0.011586 0.000468 11 C 0.003347 0.001693 -0.099378 0.011586 -0.045285 0.004521 12 H 0.000361 0.001058 -0.018405 0.000468 0.004521 0.007965 13 H -0.000970 -0.000460 -0.009014 0.001413 0.018104 -0.000677 14 H 0.000786 -0.000344 -0.001279 -0.001278 0.002506 0.003159 15 C 0.008839 -0.000122 -0.031690 -0.007141 0.000304 -0.000476 16 H 0.000187 -0.000451 0.002397 0.000093 -0.000709 -0.000057 17 H 0.002060 -0.000536 -0.013454 -0.001719 0.000688 0.000061 18 H -0.002231 0.000469 0.013623 0.000318 -0.000733 0.000001 19 O -0.000381 0.000548 -0.002921 0.002214 0.000474 0.000079 20 O 0.000397 -0.000977 -0.001816 -0.000933 -0.000586 -0.000050 21 H -0.000107 -0.000041 0.000150 0.000112 0.000014 0.000006 13 14 15 16 17 18 1 H -0.000016 0.000041 -0.001483 0.000223 -0.000176 0.000395 2 C 0.000056 0.000089 0.000533 0.001385 0.000885 -0.002739 3 H 0.000057 -0.000022 0.000175 0.000414 0.000075 0.000000 4 H -0.000020 -0.000006 0.001033 -0.000568 -0.000395 0.000482 5 C -0.000242 -0.000660 -0.023324 -0.002237 -0.003835 0.006088 6 C 0.002473 0.001727 0.012200 0.000543 0.004124 -0.007196 7 H -0.000970 0.000786 0.008839 0.000187 0.002060 -0.002231 8 H -0.000460 -0.000344 -0.000122 -0.000451 -0.000536 0.000469 9 C -0.009014 -0.001279 -0.031690 0.002397 -0.013454 0.013623 10 H 0.001413 -0.001278 -0.007141 0.000093 -0.001719 0.000318 11 C 0.018104 0.002506 0.000304 -0.000709 0.000688 -0.000733 12 H -0.000677 0.003159 -0.000476 -0.000057 0.000061 0.000001 13 H 0.037221 -0.005139 -0.000637 0.000014 -0.000489 0.000069 14 H -0.005139 0.007647 0.001143 -0.000063 0.000641 -0.000101 15 C -0.000637 0.001143 0.063073 0.002581 0.008625 -0.017638 16 H 0.000014 -0.000063 0.002581 -0.001045 -0.000468 -0.001676 17 H -0.000489 0.000641 0.008625 -0.000468 -0.002763 -0.004452 18 H 0.000069 -0.000101 -0.017638 -0.001676 -0.004452 0.016864 19 O 0.000004 -0.000077 -0.001680 0.000075 -0.000957 0.000130 20 O -0.000013 0.000014 0.000205 0.000046 -0.000119 0.000043 21 H 0.000017 -0.000017 -0.000360 -0.000014 -0.000082 0.000119 19 20 21 1 H -0.000329 0.000520 -0.000175 2 C -0.000066 -0.000329 -0.000188 3 H -0.000095 -0.000113 0.000074 4 H 0.000839 -0.000079 -0.000166 5 C -0.002422 0.000433 0.000240 6 C 0.001612 0.001090 0.000177 7 H -0.000381 0.000397 -0.000107 8 H 0.000548 -0.000977 -0.000041 9 C -0.002921 -0.001816 0.000150 10 H 0.002214 -0.000933 0.000112 11 C 0.000474 -0.000586 0.000014 12 H 0.000079 -0.000050 0.000006 13 H 0.000004 -0.000013 0.000017 14 H -0.000077 0.000014 -0.000017 15 C -0.001680 0.000205 -0.000360 16 H 0.000075 0.000046 -0.000014 17 H -0.000957 -0.000119 -0.000082 18 H 0.000130 0.000043 0.000119 19 O 0.000262 0.000443 -0.000028 20 O 0.000443 -0.000182 0.001680 21 H -0.000028 0.001680 -0.001418 Mulliken charges and spin densities: 1 2 1 H 0.279278 -0.001184 2 C -1.599835 -0.000859 3 H 0.221905 -0.000662 4 H 0.264019 -0.000029 5 C 2.300742 0.025222 6 C -0.351886 -0.024351 7 H 0.239572 0.001849 8 H 0.359920 0.067805 9 C -0.628557 1.060817 10 H 0.431688 -0.112580 11 C -1.067026 -0.072614 12 H 0.258982 0.004307 13 H 0.278222 0.041749 14 H 0.289130 0.008765 15 C -1.271338 0.014158 16 H 0.278149 0.000670 17 H 0.294233 -0.012286 18 H 0.249207 0.001833 19 O -0.621910 -0.002276 20 O -0.339861 -0.000325 21 H 0.135365 -0.000008 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.834633 -0.002734 5 C 2.300742 0.025222 6 C 0.247606 0.045303 9 C -0.196870 0.948237 11 C -0.240692 -0.017794 15 C -0.449748 0.004375 19 O -0.621910 -0.002276 20 O -0.204495 -0.000334 Electronic spatial extent (au): = 1182.3407 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9023 Y= -0.9477 Z= 1.1813 Tot= 1.7629 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.1802 YY= -50.8901 ZZ= -52.1030 XY= -1.8302 XZ= -1.0397 YZ= 0.6552 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5442 YY= -1.1657 ZZ= -2.3786 XY= -1.8302 XZ= -1.0397 YZ= 0.6552 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.8458 YYY= 8.9537 ZZZ= -3.1654 XYY= -11.0402 XXY= 14.6104 XXZ= -1.4643 XZZ= -1.1344 YZZ= 2.6444 YYZ= 1.9337 XYZ= -2.5379 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -926.5740 YYYY= -375.6768 ZZZZ= -245.5292 XXXY= -38.7847 XXXZ= 0.7828 YYYX= -31.7998 YYYZ= -3.5088 ZZZX= 0.1482 ZZZY= -1.5768 XXYY= -199.9793 XXZZ= -202.0065 YYZZ= -102.1335 XXYZ= 0.4799 YYXZ= 2.5750 ZZXY= -1.7709 N-N= 4.128109759482D+02 E-N=-1.728307024421D+03 KE= 3.844621247153D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.02463 0.00879 0.00822 2 C(13) -0.00127 -1.42917 -0.50996 -0.47672 3 H(1) 0.00004 0.17480 0.06237 0.05831 4 H(1) -0.00008 -0.33573 -0.11980 -0.11199 5 C(13) 0.00831 9.34663 3.33511 3.11770 6 C(13) -0.02625 -29.51533 -10.53180 -9.84525 7 H(1) 0.00827 36.97722 13.19439 12.33427 8 H(1) 0.02620 117.09345 41.78185 39.05817 9 C(13) 0.04396 49.41628 17.63296 16.48350 10 H(1) -0.01265 -56.53015 -20.17136 -18.85643 11 C(13) -0.02649 -29.77992 -10.62621 -9.93351 12 H(1) 0.01169 52.24852 18.64357 17.42823 13 H(1) 0.02831 126.55860 45.15925 42.21541 14 H(1) 0.00332 14.82750 5.29082 4.94592 15 C(13) 0.00147 1.64759 0.58790 0.54958 16 H(1) -0.00004 -0.18150 -0.06476 -0.06054 17 H(1) 0.00057 2.55291 0.91094 0.85156 18 H(1) 0.00001 0.04190 0.01495 0.01398 19 O(17) -0.00037 0.22163 0.07908 0.07393 20 O(17) 0.00018 -0.10821 -0.03861 -0.03610 21 H(1) -0.00003 -0.11571 -0.04129 -0.03860 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003294 -0.002172 -0.001122 2 Atom 0.003012 -0.001369 -0.001643 3 Atom 0.001640 -0.000969 -0.000671 4 Atom 0.002469 -0.001227 -0.001243 5 Atom 0.020740 -0.012034 -0.008706 6 Atom 0.002951 -0.004686 0.001735 7 Atom -0.004538 -0.002760 0.007299 8 Atom 0.000560 -0.006544 0.005984 9 Atom -0.558447 0.798039 -0.239592 10 Atom -0.066135 0.018652 0.047483 11 Atom 0.010339 -0.003307 -0.007032 12 Atom 0.007173 -0.005296 -0.001877 13 Atom 0.007533 -0.005677 -0.001857 14 Atom 0.016635 -0.007366 -0.009269 15 Atom 0.007689 -0.006830 -0.000859 16 Atom 0.000891 0.002743 -0.003634 17 Atom 0.005188 -0.003108 -0.002080 18 Atom 0.003026 -0.001635 -0.001391 19 Atom 0.011419 -0.005038 -0.006381 20 Atom 0.002557 -0.003160 0.000604 21 Atom 0.002598 -0.000889 -0.001709 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000472 -0.002280 0.000209 2 Atom 0.000578 -0.001974 0.000693 3 Atom 0.001924 -0.002073 -0.000963 4 Atom 0.000784 -0.000712 0.000081 5 Atom 0.002045 0.004267 -0.000422 6 Atom -0.000040 -0.016211 0.003451 7 Atom 0.006231 -0.007827 -0.009842 8 Atom -0.000508 -0.011574 0.004360 9 Atom -0.008035 -0.003058 0.652030 10 Atom -0.015713 0.029753 -0.027464 11 Atom 0.001944 0.010436 0.006496 12 Atom -0.008524 0.009438 -0.005294 13 Atom 0.004969 0.009496 0.005061 14 Atom 0.001401 -0.003856 -0.000035 15 Atom 0.007017 -0.006162 0.000418 16 Atom 0.005277 -0.000083 -0.000415 17 Atom 0.009724 0.006519 0.005749 18 Atom 0.002595 0.001714 0.000995 19 Atom -0.001457 0.000697 0.000698 20 Atom -0.003782 0.000939 0.000678 21 Atom -0.002032 -0.000006 0.000011 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0025 -1.344 -0.480 -0.448 -0.2923 0.7530 -0.5896 1 H(1) Bbb -0.0018 -0.940 -0.335 -0.313 0.2587 0.6558 0.7092 Bcc 0.0043 2.283 0.815 0.762 0.9207 0.0548 -0.3865 Baa -0.0029 -0.383 -0.137 -0.128 0.3199 -0.4993 0.8052 2 C(13) Bbb -0.0009 -0.120 -0.043 -0.040 0.1190 0.8643 0.4887 Bcc 0.0038 0.504 0.180 0.168 0.9399 0.0606 -0.3359 Baa -0.0020 -1.090 -0.389 -0.364 -0.5918 0.6972 -0.4046 3 H(1) Bbb -0.0018 -0.948 -0.338 -0.316 0.1504 0.5886 0.7943 Bcc 0.0038 2.039 0.727 0.680 0.7919 0.4092 -0.4532 Baa -0.0016 -0.849 -0.303 -0.283 -0.2522 0.6925 -0.6759 4 H(1) Bbb -0.0012 -0.616 -0.220 -0.205 -0.0098 0.6966 0.7173 Bcc 0.0027 1.465 0.523 0.489 0.9676 0.1875 -0.1689 Baa -0.0123 -1.652 -0.590 -0.551 -0.0883 0.9719 0.2180 5 C(13) Bbb -0.0091 -1.227 -0.438 -0.409 -0.1223 -0.2278 0.9660 Bcc 0.0215 2.880 1.028 0.961 0.9886 0.0586 0.1390 Baa -0.0145 -1.947 -0.695 -0.649 0.6591 -0.2470 0.7104 6 C(13) Bbb -0.0043 -0.579 -0.206 -0.193 0.2452 0.9635 0.1075 Bcc 0.0188 2.525 0.901 0.842 0.7110 -0.1033 -0.6956 Baa -0.0100 -5.337 -1.904 -1.780 -0.6746 0.7299 0.1100 7 H(1) Bbb -0.0078 -4.136 -1.476 -1.380 0.6154 0.4738 0.6299 Bcc 0.0178 9.473 3.380 3.160 -0.4076 -0.4927 0.7689 Baa -0.0103 -5.489 -1.958 -1.831 -0.5794 0.5839 -0.5686 8 H(1) Bbb -0.0055 -2.936 -1.048 -0.979 0.5514 0.7946 0.2540 Bcc 0.0158 8.425 3.006 2.810 -0.6002 0.1664 0.7824 Baa -0.5586 -74.960 -26.748 -25.004 0.9873 0.0734 -0.1406 9 C(13) Bbb -0.5539 -74.330 -26.523 -24.794 0.1586 -0.4281 0.8897 Bcc 1.1125 149.290 53.270 49.798 -0.0051 0.9007 0.4344 Baa -0.0743 -39.662 -14.152 -13.230 0.9715 0.1008 -0.2146 10 H(1) Bbb 0.0021 1.117 0.399 0.373 0.0225 0.8618 0.5067 Bcc 0.0722 38.545 13.754 12.857 0.2360 -0.4971 0.8350 Baa -0.0144 -1.930 -0.689 -0.644 -0.3205 -0.4367 0.8406 11 C(13) Bbb -0.0019 -0.260 -0.093 -0.087 -0.3936 0.8686 0.3012 Bcc 0.0163 2.190 0.781 0.731 0.8616 0.2343 0.4502 Baa -0.0097 -5.180 -1.848 -1.728 0.3561 0.9150 0.1894 12 H(1) Bbb -0.0078 -4.171 -1.488 -1.391 -0.5217 0.0266 0.8527 Bcc 0.0175 9.351 3.337 3.119 0.7752 -0.4025 0.4869 Baa -0.0094 -5.032 -1.796 -1.679 -0.1879 -0.6915 0.6975 13 H(1) Bbb -0.0062 -3.328 -1.187 -1.110 -0.5753 0.6531 0.4924 Bcc 0.0157 8.360 2.983 2.789 0.7961 0.3087 0.5205 Baa -0.0098 -5.252 -1.874 -1.752 0.1474 -0.0694 0.9866 14 H(1) Bbb -0.0074 -3.966 -1.415 -1.323 -0.0456 0.9960 0.0769 Bcc 0.0173 9.217 3.289 3.075 0.9880 0.0564 -0.1436 Baa -0.0106 -1.416 -0.505 -0.472 -0.4308 0.8473 -0.3105 15 C(13) Bbb -0.0023 -0.306 -0.109 -0.102 0.2307 0.4361 0.8698 Bcc 0.0128 1.722 0.615 0.575 0.8724 0.3031 -0.3833 Baa -0.0038 -2.029 -0.724 -0.677 -0.4508 0.4134 0.7911 16 H(1) Bbb -0.0034 -1.806 -0.644 -0.602 0.6200 -0.4926 0.6107 Bcc 0.0072 3.835 1.368 1.279 0.6422 0.7658 -0.0343 Baa -0.0099 -5.264 -1.878 -1.756 -0.4391 0.8582 -0.2659 17 H(1) Bbb -0.0059 -3.153 -1.125 -1.052 -0.5101 0.0055 0.8601 Bcc 0.0158 8.417 3.003 2.808 0.7396 0.5134 0.4353 Baa -0.0028 -1.516 -0.541 -0.506 -0.3374 0.9134 -0.2277 18 H(1) Bbb -0.0020 -1.050 -0.375 -0.350 -0.3670 0.0951 0.9254 Bcc 0.0048 2.566 0.916 0.856 0.8669 0.3958 0.3031 Baa -0.0068 0.489 0.175 0.163 -0.0686 -0.4237 0.9032 19 O(17) Bbb -0.0048 0.348 0.124 0.116 0.0626 0.9017 0.4277 Bcc 0.0116 -0.837 -0.299 -0.279 0.9957 -0.0859 0.0353 Baa -0.0052 0.378 0.135 0.126 0.4474 0.8772 -0.1742 20 O(17) Bbb 0.0007 -0.051 -0.018 -0.017 -0.0485 0.2183 0.9747 Bcc 0.0045 -0.327 -0.117 -0.109 0.8930 -0.4276 0.1402 Baa -0.0018 -0.973 -0.347 -0.325 0.4165 0.9067 -0.0669 21 H(1) Bbb -0.0017 -0.911 -0.325 -0.304 0.0297 0.0600 0.9978 Bcc 0.0035 1.884 0.672 0.629 0.9087 -0.4175 -0.0019 --------------------------------------------------------------------------------- 1\1\GINC-NODE353\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\04-Jul-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M011\\0,2\H,1.84306963 02,-0.2068081574,1.7621103688\C,1.7743143267,0.6466189301,1.0886709597 \H,1.5267594913,1.5252155719,1.6844005517\H,2.7465596986,0.8121643171, 0.6231936641\C,0.7085478,0.4178036595,0.0244017514\C,-0.6542571769,0.1 368958503,0.6709391226\H,-0.9225163464,1.0064577745,1.2809954964\H,-0. 52408214,-0.6911026503,1.382184071\C,-1.7498201273,-0.17683105,-0.2806 301135\H,-1.4981640492,-0.7097076878,-1.187846032\C,-3.1671665041,-0.1 02234417,0.1516812004\H,-3.3780270429,0.8355711258,0.6742659068\H,-3.4 204230313,-0.9083616888,0.8551801991\H,-3.853827753,-0.1854006509,-0.6 899743757\C,0.6395646225,1.595545723,-0.9380408909\H,0.3475413351,2.49 28986367,-0.3931710903\H,-0.0963302826,1.4122073066,-1.7190396519\H,1. 6104355864,1.7697896051,-1.4008647113\O,1.0903664364,-0.6631944997,-0. 8440287756\O,1.1632327696,-1.8774882595,-0.1019543081\H,2.1137687571,- 2.0176844394,-0.0603383425\\Version=EM64L-G09RevD.01\State=2-A\HF=-386 .7955803\S2=0.754721\S2-1=0.\S2A=0.750017\RMSD=5.180e-09\RMSF=2.700e-0 6\Dipole=0.3565967,0.3706893,0.4652494\Quadrupole=2.6326557,-0.85826,- 1.7743957,-1.3708334,0.7593646,-0.4831088\PG=C01 [X(C6H13O2)]\\@ YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 4 days 18 hours 28 minutes 10.6 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 4 19:20:15 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-p11-avtz.chk" ---- M011 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.8430696302,-0.2068081574,1.7621103688 C,0,1.7743143267,0.6466189301,1.0886709597 H,0,1.5267594913,1.5252155719,1.6844005517 H,0,2.7465596986,0.8121643171,0.6231936641 C,0,0.7085478,0.4178036595,0.0244017514 C,0,-0.6542571769,0.1368958503,0.6709391226 H,0,-0.9225163464,1.0064577745,1.2809954964 H,0,-0.52408214,-0.6911026503,1.382184071 C,0,-1.7498201273,-0.17683105,-0.2806301135 H,0,-1.4981640492,-0.7097076878,-1.187846032 C,0,-3.1671665041,-0.102234417,0.1516812004 H,0,-3.3780270429,0.8355711258,0.6742659068 H,0,-3.4204230313,-0.9083616888,0.8551801991 H,0,-3.853827753,-0.1854006509,-0.6899743757 C,0,0.6395646225,1.595545723,-0.9380408909 H,0,0.3475413351,2.4928986367,-0.3931710903 H,0,-0.0963302826,1.4122073066,-1.7190396519 H,0,1.6104355864,1.7697896051,-1.4008647113 O,0,1.0903664364,-0.6631944997,-0.8440287756 O,0,1.1632327696,-1.8774882595,-0.1019543081 H,0,2.1137687571,-2.0176844394,-0.0603383425 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0893 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.09 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0906 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5234 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5343 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5225 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4382 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0956 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0993 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.4846 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0818 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4837 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0941 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0995 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0894 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0897 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0886 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0896 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.425 calculate D2E/DX2 analytically ! ! R20 R(20,21) 0.9617 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 107.9361 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.0583 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.0004 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.2637 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.1202 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.3834 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.7625 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.9232 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 110.4256 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.5767 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 110.6483 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 102.2243 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.8674 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.7799 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.0902 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 105.4593 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 110.1168 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 110.0547 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 118.0294 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 120.5011 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 119.4285 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.4925 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.6916 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 111.9115 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 106.1672 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.2387 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 107.0479 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.4552 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 110.7232 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 110.6003 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.4368 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.6328 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.9373 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 109.854 calculate D2E/DX2 analytically ! ! A35 A(19,20,21) 101.3792 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 57.0403 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -178.4882 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -65.8893 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -62.4276 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 62.0439 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 174.6428 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 178.0886 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -57.4399 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 55.159 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 59.9476 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -53.4733 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -176.6886 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -64.1511 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -177.572 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 59.2127 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -177.2519 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 69.3272 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -53.8881 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -62.6618 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 177.8495 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 56.9929 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 61.3465 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -58.1422 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -178.9989 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 179.6197 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 60.131 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -60.7256 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 63.7304 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -59.2658 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -178.1965 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 33.1797 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -163.1573 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,10) 155.3403 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,11) -40.9967 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,10) -88.8167 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,11) 74.8463 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 48.5209 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) -70.0786 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) 169.9161 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) -148.0426 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) 93.3579 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,14) -26.6473 calculate D2E/DX2 analytically ! ! D43 D(5,19,20,21) -107.6009 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.843070 -0.206808 1.762110 2 6 0 1.774314 0.646619 1.088671 3 1 0 1.526759 1.525216 1.684401 4 1 0 2.746560 0.812164 0.623194 5 6 0 0.708548 0.417804 0.024402 6 6 0 -0.654257 0.136896 0.670939 7 1 0 -0.922516 1.006458 1.280995 8 1 0 -0.524082 -0.691103 1.382184 9 6 0 -1.749820 -0.176831 -0.280630 10 1 0 -1.498164 -0.709708 -1.187846 11 6 0 -3.167167 -0.102234 0.151681 12 1 0 -3.378027 0.835571 0.674266 13 1 0 -3.420423 -0.908362 0.855180 14 1 0 -3.853828 -0.185401 -0.689974 15 6 0 0.639565 1.595546 -0.938041 16 1 0 0.347541 2.492899 -0.393171 17 1 0 -0.096330 1.412207 -1.719040 18 1 0 1.610436 1.769790 -1.400865 19 8 0 1.090366 -0.663194 -0.844029 20 8 0 1.163233 -1.877488 -0.101954 21 1 0 2.113769 -2.017684 -0.060338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089305 0.000000 3 H 1.762384 1.090004 0.000000 4 H 1.775311 1.090567 1.767064 0.000000 5 C 2.167236 1.523445 2.156717 2.160455 0.000000 6 C 2.746894 2.516402 2.776935 3.467538 1.534326 7 H 3.058096 2.727521 2.535902 3.732636 2.141474 8 H 2.445873 2.675495 3.034692 3.678719 2.143041 9 C 4.133103 3.869442 4.182617 4.691742 2.547589 10 H 4.485420 4.210851 4.732319 4.859387 2.758696 11 C 5.263733 5.084974 5.199112 6.002550 3.912519 12 H 5.434134 5.172432 5.054989 6.124844 4.158960 13 H 5.386934 5.427502 5.575349 6.406692 4.415576 14 H 6.202243 5.960857 6.124915 6.803283 4.657194 15 C 3.462329 2.509119 2.769343 2.736890 1.522541 16 H 3.764341 2.764107 2.577454 3.100509 2.147257 17 H 4.301266 3.459577 3.772346 3.732041 2.162465 18 H 3.737040 2.736084 3.096075 2.510904 2.161632 19 O 2.750784 2.432843 3.372319 2.659399 1.438233 20 O 2.593856 2.856944 3.860260 3.204215 2.343303 21 H 2.583383 2.921295 3.992597 2.979209 2.813082 6 7 8 9 10 6 C 0.000000 7 H 1.095568 0.000000 8 H 1.099271 1.746625 0.000000 9 C 1.484644 2.126800 2.128817 0.000000 10 H 2.209977 3.061335 2.748497 1.081817 0.000000 11 C 2.577116 2.746453 2.974357 1.483687 2.224618 12 H 2.811953 2.535124 3.313138 2.141925 3.064185 13 H 2.962800 3.176065 2.951902 2.148515 2.812205 14 H 3.491878 3.727980 3.954337 2.143475 2.464128 15 C 2.527934 2.776913 3.459231 3.046747 3.153804 16 H 2.772486 2.573983 3.748263 3.396917 3.780850 17 H 2.765809 3.138061 3.771535 2.707045 2.598043 18 H 3.476715 3.767080 4.284567 4.041729 3.982044 19 O 2.445196 3.369742 2.750136 2.936090 2.611678 20 O 2.821060 3.818382 2.541104 3.377875 3.102564 21 H 3.583148 4.490394 3.286175 4.285392 4.003515 11 12 13 14 15 11 C 0.000000 12 H 1.094091 0.000000 13 H 1.099496 1.753804 0.000000 14 H 1.089406 1.769158 1.760118 0.000000 15 C 4.308266 4.395240 5.095949 4.839823 0.000000 16 H 4.402812 4.214975 5.227285 4.991281 1.089680 17 H 3.901687 4.102433 4.802212 4.210714 1.088629 18 H 5.361003 5.483037 6.129582 5.846906 1.089567 19 O 4.408254 4.951571 4.826452 4.969615 2.305205 20 O 4.687026 5.346611 4.781758 5.327272 3.610434 21 H 5.621581 6.232217 5.718046 6.274226 3.999884 16 17 18 19 20 16 H 0.000000 17 H 1.767157 0.000000 18 H 1.770095 1.772611 0.000000 19 O 3.273528 2.545817 2.549500 0.000000 20 O 4.455383 3.876024 3.897409 1.424954 0.000000 21 H 4.855481 4.404541 4.049113 1.869804 0.961720 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 -1.842695 0.196315 1.773252 2 6 0 -1.773566 -0.654836 1.096976 3 1 0 -1.523170 -1.534834 1.689441 4 1 0 -2.746373 -0.820798 0.632824 5 6 0 -0.710277 -0.420570 0.031416 6 6 0 0.653210 -0.139059 0.676252 7 1 0 0.924320 -1.010028 1.283033 8 1 0 0.522783 0.686424 1.390369 9 6 0 1.746346 0.179819 -0.276396 10 1 0 1.491926 0.715079 -1.181435 11 6 0 3.164656 0.106613 0.152982 12 1 0 3.378334 -0.832433 0.672184 13 1 0 3.417687 0.910997 0.858555 14 1 0 3.849549 0.193787 -0.689708 15 6 0 -0.640840 -1.595116 -0.934891 16 1 0 -0.346036 -2.493622 -0.393430 17 1 0 0.093207 -1.407867 -1.716701 18 1 0 -1.612252 -1.769782 -1.396421 19 8 0 -1.095849 0.662432 -0.832850 20 8 0 -1.169659 1.874221 -0.086785 21 1 0 -2.120385 2.012432 -0.042918 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7379842 1.3479273 1.1547743 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 412.8238903721 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 = 412.8109759482 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.63D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p11-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -386.795580286 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 0.12593838D+03 **** Warning!!: The largest beta MO coefficient is 0.12512898D+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= 6.41D+01 9.40D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.25D-14 1.52D-09 XBig12= 6.47D+00 2.12D-01. 63 vectors produced by pass 2 Test12= 6.25D-14 1.52D-09 XBig12= 2.77D-01 5.03D-02. 63 vectors produced by pass 3 Test12= 6.25D-14 1.52D-09 XBig12= 3.97D-03 8.42D-03. 63 vectors produced by pass 4 Test12= 6.25D-14 1.52D-09 XBig12= 4.25D-05 6.77D-04. 63 vectors produced by pass 5 Test12= 6.25D-14 1.52D-09 XBig12= 3.38D-07 5.35D-05. 63 vectors produced by pass 6 Test12= 6.25D-14 1.52D-09 XBig12= 3.34D-09 4.88D-06. 40 vectors produced by pass 7 Test12= 6.25D-14 1.52D-09 XBig12= 3.50D-11 4.69D-07. 4 vectors produced by pass 8 Test12= 6.25D-14 1.52D-09 XBig12= 3.50D-13 3.88D-08. 3 vectors produced by pass 9 Test12= 6.25D-14 1.52D-09 XBig12= 2.01D-14 7.67D-09. 1 vectors produced by pass 10 Test12= 6.25D-14 1.52D-09 XBig12= 7.19D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 489 with 66 vectors. Isotropic polarizability for W= 0.000000 86.01 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 -- -19.30588 -19.30559 -10.34762 -10.28244 -10.28006 Alpha occ. eigenvalues -- -10.27633 -10.27505 -10.27338 -1.23041 -1.01928 Alpha occ. eigenvalues -- -0.90036 -0.86091 -0.79437 -0.78779 -0.67973 Alpha occ. eigenvalues -- -0.65827 -0.60967 -0.57192 -0.55480 -0.54068 Alpha occ. eigenvalues -- -0.52358 -0.50141 -0.49179 -0.47577 -0.47538 Alpha occ. eigenvalues -- -0.46323 -0.45112 -0.43673 -0.42546 -0.41517 Alpha occ. eigenvalues -- -0.38087 -0.35110 -0.25943 Alpha virt. eigenvalues -- 0.02884 0.03394 0.03740 0.03941 0.05339 Alpha virt. eigenvalues -- 0.05373 0.05441 0.06119 0.06332 0.07452 Alpha virt. eigenvalues -- 0.07861 0.08086 0.08261 0.10213 0.10636 Alpha virt. eigenvalues -- 0.11155 0.11512 0.12057 0.12377 0.12726 Alpha virt. eigenvalues -- 0.13073 0.13677 0.13852 0.14401 0.14510 Alpha virt. eigenvalues -- 0.14905 0.15053 0.15919 0.16185 0.17176 Alpha virt. eigenvalues -- 0.17569 0.17722 0.18294 0.18703 0.19463 Alpha virt. eigenvalues -- 0.20241 0.20748 0.20895 0.21744 0.23023 Alpha virt. eigenvalues -- 0.23318 0.23418 0.23939 0.24669 0.24865 Alpha virt. eigenvalues -- 0.25103 0.25689 0.26567 0.26746 0.27234 Alpha virt. eigenvalues -- 0.27935 0.28685 0.29178 0.29984 0.30080 Alpha virt. eigenvalues -- 0.30604 0.31441 0.31723 0.32219 0.33265 Alpha virt. eigenvalues -- 0.33760 0.33784 0.34364 0.34848 0.35035 Alpha virt. eigenvalues -- 0.35880 0.36091 0.36461 0.37150 0.37337 Alpha virt. eigenvalues -- 0.37714 0.37990 0.38307 0.38736 0.39053 Alpha virt. eigenvalues -- 0.39367 0.39548 0.40152 0.40751 0.41212 Alpha virt. eigenvalues -- 0.41630 0.42107 0.42224 0.42896 0.43714 Alpha virt. eigenvalues -- 0.44031 0.44577 0.45020 0.45609 0.45809 Alpha virt. eigenvalues -- 0.46068 0.46898 0.47485 0.47867 0.48409 Alpha virt. eigenvalues -- 0.48901 0.49085 0.49335 0.49617 0.49845 Alpha virt. eigenvalues -- 0.50097 0.50439 0.50787 0.51710 0.52337 Alpha virt. eigenvalues -- 0.52874 0.53841 0.54449 0.54500 0.55052 Alpha virt. eigenvalues -- 0.56465 0.56514 0.56814 0.58075 0.58293 Alpha virt. eigenvalues -- 0.58640 0.59129 0.59553 0.60843 0.61263 Alpha virt. eigenvalues -- 0.61755 0.62288 0.62488 0.63782 0.64192 Alpha virt. eigenvalues -- 0.65642 0.66054 0.67314 0.67561 0.68635 Alpha virt. eigenvalues -- 0.69210 0.69294 0.70195 0.70878 0.72035 Alpha virt. eigenvalues -- 0.73077 0.73940 0.74255 0.75108 0.75762 Alpha virt. eigenvalues -- 0.76336 0.77050 0.77238 0.77873 0.78363 Alpha virt. eigenvalues -- 0.78650 0.79606 0.79799 0.80562 0.81529 Alpha virt. eigenvalues -- 0.81581 0.82115 0.82951 0.83544 0.83845 Alpha virt. eigenvalues -- 0.84805 0.86055 0.86460 0.87237 0.87825 Alpha virt. eigenvalues -- 0.88234 0.88574 0.88847 0.89591 0.90507 Alpha virt. eigenvalues -- 0.91008 0.91431 0.92082 0.92190 0.93473 Alpha virt. eigenvalues -- 0.93676 0.94414 0.95219 0.95443 0.96183 Alpha virt. eigenvalues -- 0.96894 0.97025 0.98314 0.98630 0.98923 Alpha virt. eigenvalues -- 1.00107 1.00298 1.00530 1.01398 1.01759 Alpha virt. eigenvalues -- 1.03030 1.03915 1.04731 1.05000 1.05614 Alpha virt. eigenvalues -- 1.06471 1.07201 1.08070 1.08343 1.08633 Alpha virt. eigenvalues -- 1.09596 1.10120 1.10989 1.11167 1.12457 Alpha virt. eigenvalues -- 1.12961 1.13533 1.13851 1.14650 1.15343 Alpha virt. eigenvalues -- 1.16123 1.16302 1.17021 1.17654 1.18151 Alpha virt. eigenvalues -- 1.18529 1.20278 1.21006 1.21756 1.22623 Alpha virt. eigenvalues -- 1.23159 1.23572 1.23952 1.24719 1.25484 Alpha virt. eigenvalues -- 1.25721 1.26244 1.27186 1.28365 1.29750 Alpha virt. eigenvalues -- 1.30794 1.31059 1.31531 1.32817 1.33607 Alpha virt. eigenvalues -- 1.34524 1.35089 1.36684 1.37567 1.38390 Alpha virt. eigenvalues -- 1.39413 1.40155 1.41108 1.41837 1.42523 Alpha virt. eigenvalues -- 1.42667 1.43725 1.44350 1.44558 1.45578 Alpha virt. eigenvalues -- 1.46715 1.47757 1.48004 1.49138 1.49824 Alpha virt. eigenvalues -- 1.50633 1.51137 1.52101 1.52303 1.52814 Alpha virt. eigenvalues -- 1.53129 1.54128 1.55077 1.55986 1.56340 Alpha virt. eigenvalues -- 1.57235 1.57653 1.58219 1.58583 1.59340 Alpha virt. eigenvalues -- 1.60199 1.60546 1.60767 1.61502 1.62188 Alpha virt. eigenvalues -- 1.62840 1.63838 1.64415 1.65276 1.65568 Alpha virt. eigenvalues -- 1.66511 1.67299 1.67642 1.68676 1.69575 Alpha virt. eigenvalues -- 1.70216 1.71471 1.72023 1.72158 1.72883 Alpha virt. eigenvalues -- 1.73466 1.74284 1.75679 1.77052 1.77965 Alpha virt. eigenvalues -- 1.78730 1.79034 1.79881 1.80749 1.82367 Alpha virt. eigenvalues -- 1.82649 1.83180 1.83849 1.84890 1.86290 Alpha virt. eigenvalues -- 1.86634 1.87452 1.88471 1.88583 1.90132 Alpha virt. eigenvalues -- 1.91584 1.92088 1.93411 1.93879 1.94260 Alpha virt. eigenvalues -- 1.95553 1.96905 1.97456 1.97912 1.99386 Alpha virt. eigenvalues -- 1.99724 2.01628 2.02238 2.03690 2.03883 Alpha virt. eigenvalues -- 2.04858 2.06814 2.08161 2.09116 2.10119 Alpha virt. eigenvalues -- 2.11166 2.11918 2.12577 2.13892 2.14696 Alpha virt. eigenvalues -- 2.15490 2.15958 2.17454 2.18057 2.18837 Alpha virt. eigenvalues -- 2.19447 2.20785 2.22253 2.22596 2.24067 Alpha virt. eigenvalues -- 2.24659 2.25441 2.26163 2.28222 2.29602 Alpha virt. eigenvalues -- 2.30590 2.32407 2.33278 2.34803 2.35641 Alpha virt. eigenvalues -- 2.36893 2.38140 2.39692 2.40680 2.42066 Alpha virt. eigenvalues -- 2.44454 2.44728 2.45830 2.47049 2.49009 Alpha virt. eigenvalues -- 2.49980 2.53336 2.54900 2.57500 2.59805 Alpha virt. eigenvalues -- 2.61225 2.64776 2.65778 2.68699 2.72708 Alpha virt. eigenvalues -- 2.75050 2.75885 2.77962 2.79114 2.80958 Alpha virt. eigenvalues -- 2.83253 2.87801 2.90469 2.92018 2.94352 Alpha virt. eigenvalues -- 2.97543 2.98621 3.01747 3.05333 3.07616 Alpha virt. eigenvalues -- 3.08570 3.10131 3.14611 3.15483 3.15900 Alpha virt. eigenvalues -- 3.18887 3.20611 3.21924 3.25144 3.25251 Alpha virt. eigenvalues -- 3.27276 3.28354 3.30439 3.33011 3.33719 Alpha virt. eigenvalues -- 3.34258 3.35982 3.38353 3.39217 3.39483 Alpha virt. eigenvalues -- 3.41683 3.42801 3.43710 3.45168 3.45967 Alpha virt. eigenvalues -- 3.46115 3.47881 3.48535 3.49491 3.51175 Alpha virt. eigenvalues -- 3.51900 3.52820 3.53134 3.55724 3.56265 Alpha virt. eigenvalues -- 3.57141 3.58060 3.59063 3.59385 3.61475 Alpha virt. eigenvalues -- 3.62610 3.63544 3.64633 3.65162 3.66073 Alpha virt. eigenvalues -- 3.68128 3.68981 3.70403 3.70933 3.71826 Alpha virt. eigenvalues -- 3.73503 3.74639 3.75461 3.75763 3.77493 Alpha virt. eigenvalues -- 3.79039 3.80248 3.81314 3.81722 3.82036 Alpha virt. eigenvalues -- 3.83120 3.84340 3.85768 3.87148 3.88406 Alpha virt. eigenvalues -- 3.89015 3.91689 3.92121 3.92654 3.94198 Alpha virt. eigenvalues -- 3.95233 3.97036 3.97788 3.98968 3.99302 Alpha virt. eigenvalues -- 4.01134 4.02318 4.03073 4.04566 4.05873 Alpha virt. eigenvalues -- 4.07016 4.08821 4.09000 4.11072 4.11968 Alpha virt. eigenvalues -- 4.12713 4.14509 4.15588 4.17669 4.18697 Alpha virt. eigenvalues -- 4.19628 4.20844 4.21890 4.22416 4.23799 Alpha virt. eigenvalues -- 4.25165 4.25360 4.26822 4.28704 4.31738 Alpha virt. eigenvalues -- 4.33785 4.33926 4.37589 4.39340 4.40585 Alpha virt. eigenvalues -- 4.41693 4.42306 4.44290 4.45471 4.46111 Alpha virt. eigenvalues -- 4.47652 4.48515 4.52179 4.52918 4.53366 Alpha virt. eigenvalues -- 4.55399 4.55932 4.57109 4.58116 4.59151 Alpha virt. eigenvalues -- 4.59867 4.61470 4.62534 4.64708 4.66114 Alpha virt. eigenvalues -- 4.66918 4.69548 4.69972 4.71249 4.72673 Alpha virt. eigenvalues -- 4.74789 4.75270 4.76090 4.77974 4.78644 Alpha virt. eigenvalues -- 4.79709 4.81479 4.84142 4.84908 4.88535 Alpha virt. eigenvalues -- 4.89472 4.91469 4.92377 4.94021 4.94996 Alpha virt. eigenvalues -- 4.98263 4.99302 5.02018 5.03159 5.04278 Alpha virt. eigenvalues -- 5.05560 5.06453 5.08514 5.09968 5.10456 Alpha virt. eigenvalues -- 5.12701 5.14449 5.15336 5.16631 5.17696 Alpha virt. eigenvalues -- 5.19114 5.20923 5.22264 5.23185 5.25300 Alpha virt. eigenvalues -- 5.26297 5.27604 5.28744 5.29751 5.30597 Alpha virt. eigenvalues -- 5.32767 5.33927 5.34132 5.37390 5.38896 Alpha virt. eigenvalues -- 5.40401 5.41849 5.43384 5.46602 5.48485 Alpha virt. eigenvalues -- 5.50500 5.52088 5.55761 5.57680 5.59530 Alpha virt. eigenvalues -- 5.61280 5.61842 5.65540 5.66438 5.70423 Alpha virt. eigenvalues -- 5.76132 5.78051 5.83756 5.84903 5.88028 Alpha virt. eigenvalues -- 5.90481 5.92388 5.93983 5.96454 5.97403 Alpha virt. eigenvalues -- 6.01295 6.03359 6.04067 6.07149 6.08204 Alpha virt. eigenvalues -- 6.12161 6.13919 6.24611 6.32955 6.36984 Alpha virt. eigenvalues -- 6.39237 6.39950 6.47862 6.51600 6.54484 Alpha virt. eigenvalues -- 6.55783 6.58753 6.61274 6.64880 6.69630 Alpha virt. eigenvalues -- 6.72696 6.73495 6.75560 6.80262 6.86799 Alpha virt. eigenvalues -- 6.94704 6.95649 7.00182 7.03451 7.04640 Alpha virt. eigenvalues -- 7.13603 7.16216 7.23010 7.34512 7.42767 Alpha virt. eigenvalues -- 7.54563 7.65611 7.79377 7.88357 8.26347 Alpha virt. eigenvalues -- 8.43242 15.51727 15.83579 16.51247 17.15567 Alpha virt. eigenvalues -- 17.68329 18.08767 18.84395 19.75696 Beta occ. eigenvalues -- -19.30589 -19.30557 -10.34742 -10.28082 -10.27634 Beta occ. eigenvalues -- -10.27493 -10.27415 -10.27125 -1.23038 -1.01904 Beta occ. eigenvalues -- -0.89251 -0.84984 -0.79404 -0.78550 -0.67005 Beta occ. eigenvalues -- -0.64592 -0.60732 -0.56832 -0.55286 -0.53866 Beta occ. eigenvalues -- -0.51466 -0.49236 -0.48693 -0.47546 -0.47115 Beta occ. eigenvalues -- -0.46283 -0.44681 -0.43142 -0.42302 -0.41090 Beta occ. eigenvalues -- -0.38015 -0.35061 Beta virt. eigenvalues -- 0.02859 0.03084 0.03724 0.03980 0.04104 Beta virt. eigenvalues -- 0.05466 0.05702 0.05879 0.06396 0.06512 Beta virt. eigenvalues -- 0.07644 0.08125 0.08424 0.08628 0.10323 Beta virt. eigenvalues -- 0.10724 0.11307 0.11699 0.12188 0.12453 Beta virt. eigenvalues -- 0.12820 0.13329 0.13856 0.14045 0.14530 Beta virt. eigenvalues -- 0.14697 0.15113 0.15197 0.16043 0.16425 Beta virt. eigenvalues -- 0.17439 0.17700 0.17849 0.18604 0.18910 Beta virt. eigenvalues -- 0.19595 0.20416 0.20871 0.21010 0.21868 Beta virt. eigenvalues -- 0.23148 0.23440 0.23614 0.24124 0.24868 Beta virt. eigenvalues -- 0.24997 0.25316 0.25809 0.26681 0.26925 Beta virt. eigenvalues -- 0.27475 0.28021 0.28846 0.29412 0.30095 Beta virt. eigenvalues -- 0.30325 0.31026 0.31596 0.31872 0.32321 Beta virt. eigenvalues -- 0.33372 0.33775 0.33913 0.34530 0.35022 Beta virt. eigenvalues -- 0.35131 0.35980 0.36505 0.36640 0.37254 Beta virt. eigenvalues -- 0.37414 0.37927 0.38173 0.38510 0.38800 Beta virt. eigenvalues -- 0.39199 0.39633 0.39715 0.40474 0.40779 Beta virt. eigenvalues -- 0.41594 0.41755 0.42239 0.42340 0.42990 Beta virt. eigenvalues -- 0.43775 0.44113 0.44748 0.45067 0.45707 Beta virt. eigenvalues -- 0.45947 0.46134 0.47023 0.47567 0.47966 Beta virt. eigenvalues -- 0.48665 0.49034 0.49165 0.49391 0.49953 Beta virt. eigenvalues -- 0.50089 0.50252 0.50563 0.50907 0.51765 Beta virt. eigenvalues -- 0.52396 0.52924 0.53938 0.54423 0.54665 Beta virt. eigenvalues -- 0.55279 0.56488 0.56708 0.56843 0.58103 Beta virt. eigenvalues -- 0.58448 0.58709 0.59376 0.59646 0.61014 Beta virt. eigenvalues -- 0.61328 0.61802 0.62298 0.62504 0.63812 Beta virt. eigenvalues -- 0.64241 0.65625 0.66135 0.67360 0.67731 Beta virt. eigenvalues -- 0.68710 0.69239 0.69464 0.70304 0.70879 Beta virt. eigenvalues -- 0.72136 0.73121 0.73871 0.74424 0.75178 Beta virt. eigenvalues -- 0.75808 0.76458 0.77070 0.77325 0.78266 Beta virt. eigenvalues -- 0.78401 0.78662 0.79675 0.79844 0.80671 Beta virt. eigenvalues -- 0.81546 0.81733 0.82262 0.82985 0.83526 Beta virt. eigenvalues -- 0.83885 0.84813 0.86189 0.86534 0.87246 Beta virt. eigenvalues -- 0.87939 0.88275 0.88706 0.88898 0.89599 Beta virt. eigenvalues -- 0.90538 0.91039 0.91492 0.92091 0.92278 Beta virt. eigenvalues -- 0.93522 0.93730 0.94529 0.95284 0.95541 Beta virt. eigenvalues -- 0.96356 0.97036 0.97127 0.98437 0.98646 Beta virt. eigenvalues -- 0.99115 1.00178 1.00431 1.00587 1.01422 Beta virt. eigenvalues -- 1.01954 1.03264 1.03873 1.04751 1.05153 Beta virt. eigenvalues -- 1.05681 1.06573 1.07252 1.08128 1.08402 Beta virt. eigenvalues -- 1.08632 1.09625 1.10199 1.11033 1.11262 Beta virt. eigenvalues -- 1.12439 1.13011 1.13583 1.14035 1.14624 Beta virt. eigenvalues -- 1.15372 1.16134 1.16280 1.17075 1.17700 Beta virt. eigenvalues -- 1.18214 1.18627 1.20347 1.20966 1.21818 Beta virt. eigenvalues -- 1.22742 1.23188 1.23621 1.23995 1.24738 Beta virt. eigenvalues -- 1.25489 1.25930 1.26244 1.27205 1.28366 Beta virt. eigenvalues -- 1.29791 1.30871 1.31043 1.31581 1.32825 Beta virt. eigenvalues -- 1.33691 1.34577 1.35138 1.36823 1.37565 Beta virt. eigenvalues -- 1.38571 1.39501 1.40280 1.41294 1.41826 Beta virt. eigenvalues -- 1.42501 1.42725 1.43791 1.44347 1.44546 Beta virt. eigenvalues -- 1.45602 1.46735 1.47800 1.48048 1.49207 Beta virt. eigenvalues -- 1.50019 1.50701 1.51315 1.52128 1.52316 Beta virt. eigenvalues -- 1.52818 1.53180 1.54170 1.55414 1.56112 Beta virt. eigenvalues -- 1.56441 1.57304 1.57750 1.58409 1.58659 Beta virt. eigenvalues -- 1.59387 1.60322 1.60671 1.60965 1.61707 Beta virt. eigenvalues -- 1.62205 1.62919 1.63931 1.64484 1.65349 Beta virt. eigenvalues -- 1.65788 1.66573 1.67459 1.67799 1.68751 Beta virt. eigenvalues -- 1.69732 1.70295 1.71596 1.72058 1.72418 Beta virt. eigenvalues -- 1.73032 1.73551 1.74950 1.75770 1.77104 Beta virt. eigenvalues -- 1.78055 1.78803 1.79190 1.79943 1.80834 Beta virt. eigenvalues -- 1.82494 1.82786 1.83385 1.84158 1.85050 Beta virt. eigenvalues -- 1.86346 1.86733 1.87752 1.88626 1.88768 Beta virt. eigenvalues -- 1.90217 1.91656 1.92262 1.93673 1.93972 Beta virt. eigenvalues -- 1.94424 1.95666 1.97147 1.97616 1.97962 Beta virt. eigenvalues -- 1.99536 1.99887 2.01708 2.02312 2.03891 Beta virt. eigenvalues -- 2.04033 2.04975 2.06883 2.08325 2.09239 Beta virt. eigenvalues -- 2.10208 2.11264 2.12073 2.12996 2.13991 Beta virt. eigenvalues -- 2.14827 2.15675 2.16174 2.17515 2.18326 Beta virt. eigenvalues -- 2.18956 2.19584 2.20983 2.22499 2.22715 Beta virt. eigenvalues -- 2.24242 2.24829 2.25546 2.26367 2.28354 Beta virt. eigenvalues -- 2.29936 2.30659 2.32502 2.33388 2.35095 Beta virt. eigenvalues -- 2.35828 2.37000 2.38334 2.39913 2.40797 Beta virt. eigenvalues -- 2.42179 2.44578 2.44908 2.46022 2.47223 Beta virt. eigenvalues -- 2.49313 2.50118 2.53440 2.55016 2.57552 Beta virt. eigenvalues -- 2.59955 2.61351 2.64932 2.65878 2.69080 Beta virt. eigenvalues -- 2.72776 2.75131 2.76060 2.78047 2.79157 Beta virt. eigenvalues -- 2.81137 2.83337 2.88035 2.90736 2.92393 Beta virt. eigenvalues -- 2.94523 2.97982 2.99183 3.01983 3.05634 Beta virt. eigenvalues -- 3.08030 3.08732 3.12273 3.14871 3.16481 Beta virt. eigenvalues -- 3.16624 3.18930 3.20738 3.22504 3.25252 Beta virt. eigenvalues -- 3.25496 3.27726 3.28603 3.30862 3.33420 Beta virt. eigenvalues -- 3.34528 3.34693 3.36420 3.38836 3.39753 Beta virt. eigenvalues -- 3.40142 3.41799 3.43076 3.44217 3.45836 Beta virt. eigenvalues -- 3.46125 3.46604 3.48074 3.49231 3.49839 Beta virt. eigenvalues -- 3.51318 3.52373 3.53297 3.53625 3.56277 Beta virt. eigenvalues -- 3.56566 3.57412 3.58418 3.59430 3.59658 Beta virt. eigenvalues -- 3.61954 3.63048 3.63680 3.64760 3.65447 Beta virt. eigenvalues -- 3.66438 3.68450 3.69373 3.70928 3.71515 Beta virt. eigenvalues -- 3.72592 3.73924 3.75360 3.75744 3.75984 Beta virt. eigenvalues -- 3.78022 3.79192 3.80577 3.81502 3.82468 Beta virt. eigenvalues -- 3.82704 3.83607 3.85060 3.86404 3.87525 Beta virt. eigenvalues -- 3.88794 3.89384 3.92036 3.92527 3.92945 Beta virt. eigenvalues -- 3.94498 3.95764 3.97552 3.97986 3.99429 Beta virt. eigenvalues -- 3.99822 4.01348 4.02577 4.03671 4.04802 Beta virt. eigenvalues -- 4.06186 4.07519 4.09019 4.09225 4.11333 Beta virt. eigenvalues -- 4.12199 4.13306 4.14865 4.15913 4.18131 Beta virt. eigenvalues -- 4.19171 4.20126 4.21033 4.22163 4.22836 Beta virt. eigenvalues -- 4.24058 4.25324 4.25499 4.27164 4.29315 Beta virt. eigenvalues -- 4.31931 4.34067 4.34209 4.38032 4.39477 Beta virt. eigenvalues -- 4.41138 4.41897 4.42672 4.44606 4.45640 Beta virt. eigenvalues -- 4.46411 4.47857 4.48623 4.52576 4.53188 Beta virt. eigenvalues -- 4.53908 4.55639 4.56108 4.57298 4.58399 Beta virt. eigenvalues -- 4.59357 4.60263 4.61818 4.62885 4.64821 Beta virt. eigenvalues -- 4.66232 4.67295 4.69762 4.70067 4.71534 Beta virt. eigenvalues -- 4.72923 4.75231 4.75383 4.76329 4.78405 Beta virt. eigenvalues -- 4.78897 4.79857 4.81648 4.84522 4.85031 Beta virt. eigenvalues -- 4.88670 4.89684 4.91593 4.92511 4.94400 Beta virt. eigenvalues -- 4.95273 4.98661 4.99554 5.02315 5.03505 Beta virt. eigenvalues -- 5.04534 5.05711 5.06715 5.08598 5.10405 Beta virt. eigenvalues -- 5.11304 5.13061 5.14601 5.15491 5.16861 Beta virt. eigenvalues -- 5.17809 5.19368 5.21170 5.22484 5.23611 Beta virt. eigenvalues -- 5.25498 5.26971 5.27746 5.28848 5.30066 Beta virt. eigenvalues -- 5.30894 5.32974 5.34069 5.34261 5.37633 Beta virt. eigenvalues -- 5.39178 5.40607 5.42106 5.43490 5.46716 Beta virt. eigenvalues -- 5.48727 5.50647 5.52303 5.56138 5.57772 Beta virt. eigenvalues -- 5.59798 5.61447 5.62076 5.65707 5.66636 Beta virt. eigenvalues -- 5.70533 5.76675 5.78389 5.83802 5.85004 Beta virt. eigenvalues -- 5.88325 5.90606 5.92632 5.94147 5.96512 Beta virt. eigenvalues -- 5.97465 6.01663 6.03675 6.04435 6.07299 Beta virt. eigenvalues -- 6.08395 6.12314 6.13962 6.24647 6.33063 Beta virt. eigenvalues -- 6.37370 6.39336 6.40185 6.47889 6.51870 Beta virt. eigenvalues -- 6.54559 6.55847 6.58781 6.61297 6.64898 Beta virt. eigenvalues -- 6.69668 6.72701 6.73618 6.75579 6.80268 Beta virt. eigenvalues -- 6.86808 6.94708 6.95654 7.00192 7.03453 Beta virt. eigenvalues -- 7.04647 7.13610 7.16221 7.23014 7.34517 Beta virt. eigenvalues -- 7.42773 7.54566 7.65610 7.79377 7.88358 Beta virt. eigenvalues -- 8.26346 8.43246 15.51726 15.83593 16.52669 Beta virt. eigenvalues -- 17.15606 17.68460 18.08773 18.84629 19.75970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.397372 0.464475 0.007739 -0.018666 -0.107205 -0.048813 2 C 0.464475 7.165537 0.466377 0.433523 -0.673886 0.129327 3 H 0.007739 0.466377 0.381377 0.000568 0.004492 -0.016006 4 H -0.018666 0.433523 0.000568 0.415113 -0.029939 0.001565 5 C -0.107205 -0.673886 0.004492 -0.029939 6.231926 -0.191213 6 C -0.048813 0.129327 -0.016006 0.001565 -0.191213 6.118863 7 H -0.002509 -0.037267 -0.005444 -0.001574 -0.017928 0.320565 8 H -0.027458 -0.089492 -0.008756 -0.001946 -0.078939 0.452131 9 C 0.008787 -0.036164 0.005537 -0.004059 0.123497 -0.261943 10 H -0.000401 -0.002969 0.001865 0.000142 0.030221 -0.018597 11 C 0.000991 -0.001299 -0.000411 0.000922 -0.044645 0.003061 12 H -0.000029 -0.000719 0.000115 0.000089 -0.001424 -0.009952 13 H 0.000235 0.000850 0.000020 0.000076 -0.004612 -0.007725 14 H 0.000030 0.000925 -0.000044 0.000030 -0.003447 0.008257 15 C 0.015593 -0.149636 -0.027577 -0.035029 -0.732027 -0.076400 16 H -0.004216 -0.031488 -0.009717 0.002270 -0.045642 0.001744 17 H 0.003038 0.022965 0.003089 -0.002976 -0.092418 -0.056700 18 H 0.000843 -0.052896 -0.006442 -0.017512 -0.104091 -0.000966 19 O 0.006523 0.032597 -0.012590 -0.004115 -0.520271 0.089911 20 O 0.021663 -0.035600 -0.006850 -0.003021 -0.077252 -0.096396 21 H 0.002730 -0.005323 0.000756 0.000519 0.034062 0.011172 7 8 9 10 11 12 1 H -0.002509 -0.027458 0.008787 -0.000401 0.000991 -0.000029 2 C -0.037267 -0.089492 -0.036164 -0.002969 -0.001299 -0.000719 3 H -0.005444 -0.008756 0.005537 0.001865 -0.000411 0.000115 4 H -0.001574 -0.001946 -0.004059 0.000142 0.000922 0.000089 5 C -0.017928 -0.078939 0.123497 0.030221 -0.044645 -0.001424 6 C 0.320565 0.452131 -0.261943 -0.018597 0.003061 -0.009952 7 H 0.527993 0.000271 -0.087141 -0.008639 0.025182 -0.003416 8 H 0.000271 0.480917 -0.129424 -0.003155 -0.016154 -0.001354 9 C -0.087141 -0.129424 7.121048 0.186184 -0.211017 -0.013130 10 H -0.008639 -0.003155 0.186184 0.493189 -0.047403 0.004084 11 C 0.025182 -0.016154 -0.211017 -0.047403 6.142783 0.399924 12 H -0.003416 -0.001354 -0.013130 0.004084 0.399924 0.358835 13 H 0.000037 -0.001237 -0.029343 -0.003970 0.406166 0.014591 14 H -0.000098 0.001017 -0.028746 -0.009191 0.404795 -0.007844 15 C 0.036540 0.019613 -0.036359 -0.042163 0.006629 0.001193 16 H 0.006093 0.008868 -0.018739 -0.000655 0.000281 0.000360 17 H 0.006522 -0.003576 -0.013131 -0.000999 0.000888 -0.000491 18 H 0.000598 0.002173 0.025730 -0.003729 -0.001076 -0.000018 19 O -0.008872 0.018604 0.024994 0.012134 -0.002060 0.000475 20 O 0.011466 0.021540 0.001118 -0.018560 -0.001160 -0.000272 21 H -0.001953 -0.003565 0.000859 0.000922 0.000629 0.000002 13 14 15 16 17 18 1 H 0.000235 0.000030 0.015593 -0.004216 0.003038 0.000843 2 C 0.000850 0.000925 -0.149636 -0.031488 0.022965 -0.052896 3 H 0.000020 -0.000044 -0.027577 -0.009717 0.003089 -0.006442 4 H 0.000076 0.000030 -0.035029 0.002270 -0.002976 -0.017512 5 C -0.004612 -0.003447 -0.732027 -0.045642 -0.092418 -0.104091 6 C -0.007725 0.008257 -0.076400 0.001744 -0.056700 -0.000966 7 H 0.000037 -0.000098 0.036540 0.006093 0.006522 0.000598 8 H -0.001237 0.001017 0.019613 0.008868 -0.003576 0.002173 9 C -0.029343 -0.028746 -0.036359 -0.018739 -0.013131 0.025730 10 H -0.003970 -0.009191 -0.042163 -0.000655 -0.000999 -0.003729 11 C 0.406166 0.404795 0.006629 0.000281 0.000888 -0.001076 12 H 0.014591 -0.007844 0.001193 0.000360 -0.000491 -0.000018 13 H 0.350246 -0.004992 0.000227 0.000054 -0.000128 0.000025 14 H -0.004992 0.348658 0.001202 -0.000159 0.000802 -0.000165 15 C 0.000227 0.001202 6.841493 0.449999 0.406479 0.459850 16 H 0.000054 -0.000159 0.449999 0.375942 -0.012172 -0.003862 17 H -0.000128 0.000802 0.406479 -0.012172 0.422497 -0.013092 18 H 0.000025 -0.000165 0.459850 -0.003862 -0.013092 0.440931 19 O 0.000038 0.000077 0.105816 -0.000945 0.041060 0.025019 20 O 0.001369 -0.000333 0.034474 0.003931 -0.004244 0.000028 21 H -0.000147 0.000094 -0.008582 -0.000097 -0.001648 -0.000556 19 20 21 1 H 0.006523 0.021663 0.002730 2 C 0.032597 -0.035600 -0.005323 3 H -0.012590 -0.006850 0.000756 4 H -0.004115 -0.003021 0.000519 5 C -0.520271 -0.077252 0.034062 6 C 0.089911 -0.096396 0.011172 7 H -0.008872 0.011466 -0.001953 8 H 0.018604 0.021540 -0.003565 9 C 0.024994 0.001118 0.000859 10 H 0.012134 -0.018560 0.000922 11 C -0.002060 -0.001160 0.000629 12 H 0.000475 -0.000272 0.000002 13 H 0.000038 0.001369 -0.000147 14 H 0.000077 -0.000333 0.000094 15 C 0.105816 0.034474 -0.008582 16 H -0.000945 0.003931 -0.000097 17 H 0.041060 -0.004244 -0.001648 18 H 0.025019 0.000028 -0.000556 19 O 8.977726 -0.182673 0.018465 20 O -0.182673 8.533373 0.137258 21 H 0.018465 0.137258 0.679035 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000738 -0.004362 -0.001044 0.002314 0.004693 -0.001039 2 C -0.004362 0.012732 -0.000648 0.003430 -0.003451 0.000288 3 H -0.001044 -0.000648 -0.000121 0.000524 0.001215 -0.000888 4 H 0.002314 0.003430 0.000524 -0.006218 -0.003191 0.001861 5 C 0.004693 -0.003451 0.001215 -0.003191 0.032479 -0.011657 6 C -0.001039 0.000288 -0.000888 0.001861 -0.011657 -0.052339 7 H -0.001626 -0.000574 -0.000599 0.000918 -0.008984 0.020082 8 H 0.001765 -0.000653 0.000574 -0.000748 -0.002861 0.011042 9 C -0.000318 -0.007250 -0.000238 0.000196 0.034810 -0.054273 10 H -0.000061 -0.001043 -0.000093 -0.000001 0.008295 0.009657 11 C 0.000224 0.001127 0.000124 -0.000221 -0.001281 0.030866 12 H 0.000006 -0.000080 -0.000034 -0.000013 0.001116 0.005298 13 H -0.000016 0.000056 0.000057 -0.000020 -0.000242 0.002473 14 H 0.000041 0.000089 -0.000022 -0.000006 -0.000660 0.001727 15 C -0.001483 0.000533 0.000175 0.001033 -0.023324 0.012200 16 H 0.000223 0.001385 0.000414 -0.000568 -0.002237 0.000543 17 H -0.000176 0.000885 0.000075 -0.000395 -0.003835 0.004124 18 H 0.000395 -0.002739 0.000000 0.000482 0.006088 -0.007196 19 O -0.000329 -0.000066 -0.000095 0.000839 -0.002422 0.001612 20 O 0.000520 -0.000329 -0.000113 -0.000079 0.000433 0.001090 21 H -0.000175 -0.000188 0.000074 -0.000166 0.000240 0.000177 7 8 9 10 11 12 1 H -0.001626 0.001765 -0.000318 -0.000061 0.000224 0.000006 2 C -0.000574 -0.000653 -0.007250 -0.001043 0.001127 -0.000080 3 H -0.000599 0.000574 -0.000238 -0.000093 0.000124 -0.000034 4 H 0.000918 -0.000748 0.000196 -0.000001 -0.000221 -0.000013 5 C -0.008984 -0.002861 0.034810 0.008295 -0.001281 0.001116 6 C 0.020082 0.011042 -0.054273 0.009657 0.030866 0.005298 7 H 0.035982 -0.000751 -0.056458 0.001574 0.003347 0.000361 8 H -0.000751 0.024831 0.033020 0.000750 0.001693 0.001058 9 C -0.056458 0.033020 1.339673 -0.066556 -0.099378 -0.018405 10 H 0.001574 0.000750 -0.066556 -0.070237 0.011586 0.000468 11 C 0.003347 0.001693 -0.099378 0.011586 -0.045285 0.004521 12 H 0.000361 0.001058 -0.018405 0.000468 0.004521 0.007965 13 H -0.000970 -0.000460 -0.009014 0.001413 0.018104 -0.000677 14 H 0.000786 -0.000344 -0.001279 -0.001278 0.002506 0.003159 15 C 0.008839 -0.000122 -0.031690 -0.007141 0.000304 -0.000476 16 H 0.000187 -0.000451 0.002397 0.000093 -0.000709 -0.000057 17 H 0.002060 -0.000536 -0.013454 -0.001719 0.000688 0.000061 18 H -0.002231 0.000469 0.013623 0.000318 -0.000733 0.000001 19 O -0.000381 0.000548 -0.002921 0.002214 0.000474 0.000079 20 O 0.000397 -0.000977 -0.001816 -0.000933 -0.000586 -0.000050 21 H -0.000107 -0.000041 0.000150 0.000112 0.000014 0.000006 13 14 15 16 17 18 1 H -0.000016 0.000041 -0.001483 0.000223 -0.000176 0.000395 2 C 0.000056 0.000089 0.000533 0.001385 0.000885 -0.002739 3 H 0.000057 -0.000022 0.000175 0.000414 0.000075 0.000000 4 H -0.000020 -0.000006 0.001033 -0.000568 -0.000395 0.000482 5 C -0.000242 -0.000660 -0.023324 -0.002237 -0.003835 0.006088 6 C 0.002473 0.001727 0.012200 0.000543 0.004124 -0.007196 7 H -0.000970 0.000786 0.008839 0.000187 0.002060 -0.002231 8 H -0.000460 -0.000344 -0.000122 -0.000451 -0.000536 0.000469 9 C -0.009014 -0.001279 -0.031690 0.002397 -0.013454 0.013623 10 H 0.001413 -0.001278 -0.007141 0.000093 -0.001719 0.000318 11 C 0.018104 0.002506 0.000304 -0.000709 0.000688 -0.000733 12 H -0.000677 0.003159 -0.000476 -0.000057 0.000061 0.000001 13 H 0.037221 -0.005139 -0.000637 0.000014 -0.000489 0.000069 14 H -0.005139 0.007647 0.001143 -0.000063 0.000641 -0.000101 15 C -0.000637 0.001143 0.063073 0.002581 0.008625 -0.017638 16 H 0.000014 -0.000063 0.002581 -0.001045 -0.000468 -0.001676 17 H -0.000489 0.000641 0.008625 -0.000468 -0.002763 -0.004452 18 H 0.000069 -0.000101 -0.017638 -0.001676 -0.004452 0.016864 19 O 0.000004 -0.000077 -0.001680 0.000075 -0.000957 0.000130 20 O -0.000013 0.000014 0.000205 0.000046 -0.000119 0.000043 21 H 0.000017 -0.000017 -0.000360 -0.000014 -0.000082 0.000119 19 20 21 1 H -0.000329 0.000520 -0.000175 2 C -0.000066 -0.000329 -0.000188 3 H -0.000095 -0.000113 0.000074 4 H 0.000839 -0.000079 -0.000166 5 C -0.002422 0.000433 0.000240 6 C 0.001612 0.001090 0.000177 7 H -0.000381 0.000397 -0.000107 8 H 0.000548 -0.000977 -0.000041 9 C -0.002921 -0.001816 0.000150 10 H 0.002214 -0.000933 0.000112 11 C 0.000474 -0.000586 0.000014 12 H 0.000079 -0.000050 0.000006 13 H 0.000004 -0.000013 0.000017 14 H -0.000077 0.000014 -0.000017 15 C -0.001680 0.000205 -0.000360 16 H 0.000075 0.000046 -0.000014 17 H -0.000957 -0.000119 -0.000082 18 H 0.000130 0.000043 0.000119 19 O 0.000262 0.000443 -0.000029 20 O 0.000443 -0.000182 0.001681 21 H -0.000029 0.001681 -0.001418 Mulliken charges and spin densities: 1 2 1 H 0.279278 -0.001184 2 C -1.599835 -0.000859 3 H 0.221905 -0.000662 4 H 0.264019 -0.000029 5 C 2.300742 0.025222 6 C -0.351886 -0.024351 7 H 0.239572 0.001849 8 H 0.359920 0.067805 9 C -0.628558 1.060817 10 H 0.431688 -0.112580 11 C -1.067025 -0.072614 12 H 0.258982 0.004307 13 H 0.278221 0.041749 14 H 0.289130 0.008765 15 C -1.271337 0.014158 16 H 0.278149 0.000670 17 H 0.294233 -0.012286 18 H 0.249207 0.001833 19 O -0.621911 -0.002276 20 O -0.339860 -0.000325 21 H 0.135365 -0.000008 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.834633 -0.002734 5 C 2.300742 0.025222 6 C 0.247607 0.045303 9 C -0.196870 0.948237 11 C -0.240692 -0.017794 15 C -0.449748 0.004375 19 O -0.621911 -0.002276 20 O -0.204495 -0.000334 APT charges: 1 1 H 0.002469 2 C -0.036113 3 H 0.005519 4 H -0.017365 5 C 0.486617 6 C 0.006345 7 H -0.022421 8 H -0.025825 9 C -0.001809 10 H 0.015551 11 C 0.076886 12 H -0.020791 13 H -0.032612 14 H -0.019166 15 C -0.017654 16 H 0.000289 17 H 0.013943 18 H -0.004836 19 O -0.336212 20 O -0.313282 21 H 0.240470 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.045490 5 C 0.486617 6 C -0.041901 9 C 0.013741 11 C 0.004317 15 C -0.008259 19 O -0.336212 20 O -0.072812 Electronic spatial extent (au): = 1182.3407 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9023 Y= -0.9477 Z= 1.1813 Tot= 1.7629 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.1802 YY= -50.8901 ZZ= -52.1030 XY= -1.8302 XZ= -1.0398 YZ= 0.6552 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5442 YY= -1.1657 ZZ= -2.3786 XY= -1.8302 XZ= -1.0398 YZ= 0.6552 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.8458 YYY= 8.9537 ZZZ= -3.1654 XYY= -11.0402 XXY= 14.6104 XXZ= -1.4643 XZZ= -1.1344 YZZ= 2.6444 YYZ= 1.9337 XYZ= -2.5379 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -926.5739 YYYY= -375.6768 ZZZZ= -245.5292 XXXY= -38.7847 XXXZ= 0.7828 YYYX= -31.7998 YYYZ= -3.5088 ZZZX= 0.1482 ZZZY= -1.5768 XXYY= -199.9793 XXZZ= -202.0065 YYZZ= -102.1335 XXYZ= 0.4799 YYXZ= 2.5750 ZZXY= -1.7709 N-N= 4.128109759482D+02 E-N=-1.728307028901D+03 KE= 3.844621255789D+02 Exact polarizability: 95.109 0.228 84.016 -1.195 1.676 78.902 Approx polarizability: 88.737 -1.451 91.417 -0.052 1.842 87.864 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.02463 0.00879 0.00822 2 C(13) -0.00127 -1.42918 -0.50997 -0.47672 3 H(1) 0.00004 0.17481 0.06238 0.05831 4 H(1) -0.00008 -0.33572 -0.11979 -0.11199 5 C(13) 0.00831 9.34672 3.33514 3.11773 6 C(13) -0.02625 -29.51534 -10.53181 -9.84526 7 H(1) 0.00827 36.97709 13.19434 12.33423 8 H(1) 0.02620 117.09338 41.78183 39.05815 9 C(13) 0.04396 49.41630 17.63296 16.48350 10 H(1) -0.01265 -56.53027 -20.17141 -18.85647 11 C(13) -0.02649 -29.77991 -10.62621 -9.93351 12 H(1) 0.01169 52.24848 18.64356 17.42822 13 H(1) 0.02831 126.55865 45.15927 42.21542 14 H(1) 0.00332 14.82740 5.29079 4.94589 15 C(13) 0.00147 1.64758 0.58790 0.54957 16 H(1) -0.00004 -0.18149 -0.06476 -0.06054 17 H(1) 0.00057 2.55291 0.91094 0.85156 18 H(1) 0.00001 0.04189 0.01495 0.01397 19 O(17) -0.00037 0.22162 0.07908 0.07393 20 O(17) 0.00018 -0.10821 -0.03861 -0.03609 21 H(1) -0.00003 -0.11571 -0.04129 -0.03860 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003294 -0.002172 -0.001122 2 Atom 0.003012 -0.001369 -0.001643 3 Atom 0.001640 -0.000969 -0.000671 4 Atom 0.002469 -0.001227 -0.001243 5 Atom 0.020740 -0.012034 -0.008706 6 Atom 0.002951 -0.004686 0.001735 7 Atom -0.004538 -0.002760 0.007299 8 Atom 0.000560 -0.006544 0.005984 9 Atom -0.558447 0.798038 -0.239591 10 Atom -0.066135 0.018652 0.047483 11 Atom 0.010339 -0.003308 -0.007032 12 Atom 0.007173 -0.005296 -0.001877 13 Atom 0.007533 -0.005677 -0.001857 14 Atom 0.016635 -0.007366 -0.009269 15 Atom 0.007689 -0.006830 -0.000859 16 Atom 0.000891 0.002743 -0.003634 17 Atom 0.005188 -0.003108 -0.002080 18 Atom 0.003026 -0.001635 -0.001391 19 Atom 0.011419 -0.005038 -0.006381 20 Atom 0.002556 -0.003160 0.000604 21 Atom 0.002598 -0.000889 -0.001709 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000472 -0.002280 0.000209 2 Atom 0.000578 -0.001974 0.000693 3 Atom 0.001924 -0.002073 -0.000963 4 Atom 0.000784 -0.000712 0.000081 5 Atom 0.002045 0.004267 -0.000422 6 Atom -0.000040 -0.016211 0.003451 7 Atom 0.006231 -0.007827 -0.009842 8 Atom -0.000508 -0.011574 0.004360 9 Atom -0.008034 -0.003058 0.652030 10 Atom -0.015713 0.029753 -0.027464 11 Atom 0.001944 0.010436 0.006496 12 Atom -0.008524 0.009438 -0.005294 13 Atom 0.004969 0.009496 0.005061 14 Atom 0.001401 -0.003856 -0.000035 15 Atom 0.007017 -0.006162 0.000418 16 Atom 0.005277 -0.000083 -0.000415 17 Atom 0.009724 0.006519 0.005749 18 Atom 0.002595 0.001714 0.000995 19 Atom -0.001457 0.000697 0.000698 20 Atom -0.003782 0.000939 0.000678 21 Atom -0.002032 -0.000006 0.000011 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0025 -1.344 -0.480 -0.448 -0.2923 0.7530 -0.5896 1 H(1) Bbb -0.0018 -0.940 -0.335 -0.313 0.2587 0.6558 0.7092 Bcc 0.0043 2.283 0.815 0.762 0.9207 0.0548 -0.3865 Baa -0.0029 -0.383 -0.137 -0.128 0.3199 -0.4993 0.8052 2 C(13) Bbb -0.0009 -0.120 -0.043 -0.040 0.1190 0.8643 0.4887 Bcc 0.0038 0.504 0.180 0.168 0.9399 0.0606 -0.3359 Baa -0.0020 -1.090 -0.389 -0.364 -0.5918 0.6972 -0.4046 3 H(1) Bbb -0.0018 -0.948 -0.338 -0.316 0.1504 0.5886 0.7943 Bcc 0.0038 2.039 0.727 0.680 0.7919 0.4092 -0.4532 Baa -0.0016 -0.849 -0.303 -0.283 -0.2522 0.6925 -0.6759 4 H(1) Bbb -0.0012 -0.616 -0.220 -0.205 -0.0098 0.6966 0.7173 Bcc 0.0027 1.465 0.523 0.489 0.9676 0.1875 -0.1689 Baa -0.0123 -1.652 -0.590 -0.551 -0.0883 0.9719 0.2180 5 C(13) Bbb -0.0091 -1.227 -0.438 -0.409 -0.1223 -0.2278 0.9660 Bcc 0.0215 2.880 1.028 0.961 0.9886 0.0586 0.1390 Baa -0.0145 -1.947 -0.695 -0.649 0.6591 -0.2470 0.7104 6 C(13) Bbb -0.0043 -0.579 -0.206 -0.193 0.2452 0.9635 0.1075 Bcc 0.0188 2.525 0.901 0.842 0.7110 -0.1033 -0.6956 Baa -0.0100 -5.337 -1.904 -1.780 -0.6746 0.7299 0.1100 7 H(1) Bbb -0.0078 -4.136 -1.476 -1.380 0.6154 0.4738 0.6299 Bcc 0.0178 9.473 3.380 3.160 -0.4076 -0.4927 0.7689 Baa -0.0103 -5.489 -1.958 -1.831 -0.5794 0.5839 -0.5686 8 H(1) Bbb -0.0055 -2.936 -1.048 -0.979 0.5514 0.7946 0.2540 Bcc 0.0158 8.425 3.006 2.810 -0.6002 0.1664 0.7824 Baa -0.5586 -74.960 -26.748 -25.004 0.9873 0.0734 -0.1406 9 C(13) Bbb -0.5539 -74.330 -26.523 -24.794 0.1586 -0.4281 0.8897 Bcc 1.1125 149.290 53.270 49.798 -0.0051 0.9007 0.4344 Baa -0.0743 -39.662 -14.152 -13.230 0.9715 0.1008 -0.2146 10 H(1) Bbb 0.0021 1.117 0.399 0.373 0.0225 0.8618 0.5067 Bcc 0.0722 38.545 13.754 12.857 0.2360 -0.4971 0.8350 Baa -0.0144 -1.930 -0.689 -0.644 -0.3205 -0.4367 0.8406 11 C(13) Bbb -0.0019 -0.260 -0.093 -0.087 -0.3936 0.8686 0.3012 Bcc 0.0163 2.190 0.782 0.731 0.8616 0.2343 0.4502 Baa -0.0097 -5.180 -1.848 -1.728 0.3562 0.9150 0.1894 12 H(1) Bbb -0.0078 -4.171 -1.488 -1.391 -0.5217 0.0266 0.8527 Bcc 0.0175 9.351 3.337 3.119 0.7752 -0.4025 0.4869 Baa -0.0094 -5.032 -1.796 -1.679 -0.1879 -0.6915 0.6975 13 H(1) Bbb -0.0062 -3.328 -1.187 -1.110 -0.5753 0.6531 0.4924 Bcc 0.0157 8.360 2.983 2.789 0.7961 0.3087 0.5205 Baa -0.0098 -5.252 -1.874 -1.752 0.1474 -0.0694 0.9866 14 H(1) Bbb -0.0074 -3.966 -1.415 -1.323 -0.0456 0.9960 0.0769 Bcc 0.0173 9.217 3.289 3.075 0.9880 0.0564 -0.1436 Baa -0.0106 -1.416 -0.505 -0.472 -0.4308 0.8473 -0.3105 15 C(13) Bbb -0.0023 -0.306 -0.109 -0.102 0.2307 0.4361 0.8698 Bcc 0.0128 1.722 0.615 0.575 0.8724 0.3031 -0.3833 Baa -0.0038 -2.029 -0.724 -0.677 -0.4508 0.4134 0.7911 16 H(1) Bbb -0.0034 -1.806 -0.644 -0.602 0.6200 -0.4926 0.6107 Bcc 0.0072 3.835 1.368 1.279 0.6422 0.7658 -0.0343 Baa -0.0099 -5.264 -1.878 -1.756 -0.4391 0.8582 -0.2659 17 H(1) Bbb -0.0059 -3.153 -1.125 -1.052 -0.5101 0.0055 0.8601 Bcc 0.0158 8.417 3.003 2.808 0.7396 0.5134 0.4353 Baa -0.0028 -1.516 -0.541 -0.506 -0.3374 0.9134 -0.2277 18 H(1) Bbb -0.0020 -1.050 -0.375 -0.350 -0.3670 0.0951 0.9254 Bcc 0.0048 2.566 0.916 0.856 0.8669 0.3958 0.3031 Baa -0.0068 0.489 0.175 0.163 -0.0686 -0.4237 0.9032 19 O(17) Bbb -0.0048 0.348 0.124 0.116 0.0626 0.9017 0.4277 Bcc 0.0116 -0.837 -0.299 -0.279 0.9957 -0.0859 0.0353 Baa -0.0052 0.378 0.135 0.126 0.4474 0.8772 -0.1742 20 O(17) Bbb 0.0007 -0.051 -0.018 -0.017 -0.0485 0.2183 0.9747 Bcc 0.0045 -0.327 -0.117 -0.109 0.8930 -0.4276 0.1402 Baa -0.0018 -0.973 -0.347 -0.325 0.4165 0.9067 -0.0669 21 H(1) Bbb -0.0017 -0.911 -0.325 -0.304 0.0297 0.0600 0.9978 Bcc 0.0035 1.884 0.672 0.629 0.9087 -0.4175 -0.0019 --------------------------------------------------------------------------------- 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 --- -7.0988 -0.0006 0.0003 0.0011 0.6562 4.4787 Low frequencies --- 47.7227 81.2758 115.8329 Diagonal vibrational polarizability: 5.8696695 29.5363060 36.8992343 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 -- 47.6903 81.2746 115.8312 Red. masses -- 2.6103 1.7069 1.4284 Frc consts -- 0.0035 0.0066 0.0113 IR Inten -- 0.5873 0.2478 0.4077 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.03 0.01 -0.08 0.05 -0.06 -0.12 -0.02 -0.06 2 6 -0.02 0.02 0.01 -0.03 0.00 0.00 -0.05 -0.04 -0.03 3 1 -0.05 0.01 0.01 -0.01 0.05 0.07 -0.03 0.00 0.01 4 1 -0.03 0.06 0.03 -0.02 -0.07 -0.01 -0.02 -0.10 -0.07 5 6 -0.03 -0.04 -0.01 -0.02 -0.03 0.01 -0.01 -0.01 0.01 6 6 0.00 -0.12 -0.04 -0.02 -0.05 0.02 -0.03 0.00 0.05 7 1 -0.01 -0.16 -0.09 0.04 -0.11 -0.10 0.00 -0.03 0.00 8 1 0.06 -0.16 0.01 -0.03 -0.14 0.13 -0.07 -0.04 0.09 9 6 -0.01 -0.11 -0.05 -0.06 0.13 0.03 -0.05 0.08 0.05 10 1 -0.05 -0.28 -0.14 -0.11 0.28 0.14 -0.09 0.21 0.14 11 6 -0.02 0.24 0.06 -0.04 0.03 -0.05 -0.02 -0.01 -0.08 12 1 0.11 0.40 0.30 0.04 -0.20 -0.48 -0.14 0.17 0.30 13 1 -0.22 0.46 -0.11 -0.07 -0.28 0.32 0.24 0.26 -0.48 14 1 0.02 0.16 0.09 -0.07 0.45 -0.03 -0.11 -0.50 -0.20 15 6 -0.12 -0.03 -0.02 -0.01 -0.04 0.02 0.04 0.00 0.00 16 1 -0.19 -0.06 -0.04 -0.12 -0.06 0.05 -0.03 -0.02 0.02 17 1 -0.12 -0.08 -0.03 0.07 -0.09 0.09 0.12 -0.01 0.07 18 1 -0.14 0.05 -0.02 0.01 0.02 -0.06 0.08 0.02 -0.08 19 8 0.02 0.00 0.01 0.01 -0.03 0.00 0.01 -0.01 0.01 20 8 0.15 0.00 0.02 0.14 0.00 -0.04 0.08 0.00 0.00 21 1 0.17 0.08 0.06 0.15 0.08 -0.02 0.09 0.06 0.00 4 5 6 A A A Frequencies -- 165.9283 191.6484 205.6336 Red. masses -- 3.3639 1.9234 1.1372 Frc consts -- 0.0546 0.0416 0.0283 IR Inten -- 5.8527 0.2500 2.7218 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.11 0.03 0.07 0.14 -0.06 0.26 -0.13 0.22 2 6 0.09 -0.14 0.07 0.09 0.04 0.07 0.01 0.02 0.01 3 1 0.30 -0.05 0.12 0.23 0.16 0.19 -0.17 -0.19 -0.22 4 1 0.08 -0.36 0.17 0.07 -0.13 0.17 -0.06 0.37 0.03 5 6 -0.03 0.00 -0.02 0.01 -0.01 -0.03 0.00 -0.01 -0.01 6 6 -0.04 0.13 -0.07 0.04 -0.07 -0.07 0.00 -0.02 -0.01 7 1 -0.04 0.21 0.05 0.07 -0.17 -0.22 0.02 -0.05 -0.06 8 1 -0.07 0.21 -0.18 0.04 -0.20 0.09 -0.02 -0.07 0.04 9 6 0.01 0.01 -0.04 0.06 0.12 0.02 0.00 0.07 0.03 10 1 0.12 -0.03 -0.10 0.12 0.39 0.17 0.01 0.21 0.10 11 6 -0.04 -0.06 0.12 0.04 -0.02 0.08 0.00 0.00 0.02 12 1 -0.16 -0.06 0.16 -0.12 0.01 0.20 -0.06 0.00 0.05 13 1 -0.08 -0.06 0.13 0.13 0.03 -0.01 0.06 0.01 -0.02 14 1 0.07 -0.12 0.20 0.09 -0.21 0.10 0.00 -0.07 0.01 15 6 0.03 0.03 -0.05 -0.12 -0.01 -0.04 -0.04 -0.02 0.00 16 1 0.17 0.05 -0.09 -0.39 -0.09 -0.03 0.35 0.06 -0.08 17 1 -0.06 0.14 -0.10 0.00 -0.15 0.04 -0.33 0.15 -0.24 18 1 0.01 -0.07 0.02 -0.11 0.22 -0.15 -0.14 -0.26 0.30 19 8 -0.23 -0.03 0.02 -0.03 -0.02 -0.02 0.01 -0.02 -0.02 20 8 0.19 0.05 -0.08 -0.07 -0.02 -0.03 0.02 -0.01 -0.03 21 1 0.22 0.16 0.30 -0.08 -0.05 -0.03 0.01 -0.08 0.11 7 8 9 A A A Frequencies -- 238.7936 267.1611 277.1254 Red. masses -- 1.0550 1.7080 1.6302 Frc consts -- 0.0354 0.0718 0.0738 IR Inten -- 39.7510 47.5207 24.6948 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 0.16 -0.21 0.20 -0.08 0.13 -0.17 0.21 -0.24 2 6 0.00 0.01 0.00 0.01 0.02 -0.01 -0.04 0.09 -0.07 3 1 0.17 0.20 0.22 -0.14 -0.14 -0.19 0.00 0.24 0.13 4 1 0.05 -0.30 0.01 -0.04 0.29 -0.01 0.01 -0.11 -0.11 5 6 -0.01 0.00 0.00 -0.01 -0.01 -0.03 0.00 0.00 -0.05 6 6 0.00 -0.02 0.00 -0.01 0.08 -0.08 0.00 0.03 -0.07 7 1 0.00 -0.04 -0.03 0.02 0.15 0.00 0.02 0.04 -0.06 8 1 0.00 -0.04 0.02 -0.05 0.14 -0.14 -0.01 0.04 -0.08 9 6 -0.01 0.00 0.00 0.01 0.06 -0.07 0.01 0.04 -0.06 10 1 -0.01 0.02 0.01 0.07 0.10 -0.06 0.05 0.09 -0.03 11 6 -0.01 0.00 0.00 -0.03 -0.02 0.04 -0.02 -0.01 0.03 12 1 -0.01 0.00 0.01 -0.14 -0.02 0.07 -0.10 -0.01 0.06 13 1 -0.01 0.00 0.00 -0.05 -0.02 0.05 -0.03 -0.01 0.03 14 1 0.00 -0.01 0.01 0.05 -0.07 0.10 0.05 -0.05 0.07 15 6 -0.01 0.00 -0.01 0.00 -0.06 0.04 0.02 -0.08 0.05 16 1 0.33 0.07 -0.08 -0.17 -0.06 0.14 0.13 0.00 0.13 17 1 -0.24 0.15 -0.20 0.13 -0.20 0.12 -0.05 -0.11 -0.02 18 1 -0.08 -0.22 0.23 0.04 0.01 -0.08 0.00 -0.22 0.14 19 8 0.02 0.01 0.00 -0.01 -0.01 -0.02 0.00 0.02 -0.02 20 8 0.00 -0.01 0.04 0.04 -0.07 0.13 0.02 -0.05 0.10 21 1 0.01 0.27 -0.50 0.07 0.35 -0.57 0.00 -0.34 0.66 10 11 12 A A A Frequencies -- 332.1255 345.0033 368.0186 Red. masses -- 2.6545 2.8776 2.5478 Frc consts -- 0.1725 0.2018 0.2033 IR Inten -- 0.3147 7.4849 1.0766 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 -0.09 -0.08 0.00 0.14 -0.05 0.24 0.29 -0.08 2 6 -0.09 -0.07 -0.09 -0.09 0.11 -0.02 0.04 0.16 0.06 3 1 -0.10 -0.07 -0.08 -0.28 0.08 0.02 -0.03 0.23 0.20 4 1 -0.01 -0.14 -0.22 -0.08 0.27 -0.09 -0.03 0.24 0.19 5 6 -0.01 0.00 -0.01 -0.05 0.02 0.00 0.00 -0.06 -0.02 6 6 0.01 0.10 0.03 0.04 -0.12 -0.04 -0.06 0.06 0.07 7 1 -0.03 0.20 0.19 -0.03 -0.29 -0.25 -0.09 0.17 0.23 8 1 -0.11 0.19 -0.11 0.17 -0.28 0.16 -0.19 0.17 -0.08 9 6 0.14 0.04 0.11 0.09 -0.04 0.01 -0.02 -0.01 0.10 10 1 0.15 -0.12 0.01 0.10 0.09 0.08 -0.05 -0.20 0.00 11 6 0.21 0.03 -0.04 0.12 0.01 -0.01 0.01 0.01 -0.03 12 1 0.33 0.01 -0.13 0.19 0.02 -0.02 0.10 0.00 -0.08 13 1 0.32 0.00 -0.04 0.11 0.03 -0.02 0.09 0.00 -0.04 14 1 0.07 0.09 -0.15 0.08 0.05 -0.03 -0.09 0.04 -0.11 15 6 -0.17 -0.04 0.02 0.14 0.01 0.02 0.01 0.06 -0.16 16 1 -0.21 -0.05 0.02 0.22 0.07 0.08 0.01 -0.06 -0.35 17 1 -0.27 -0.16 -0.09 0.22 0.11 0.11 0.02 0.23 -0.12 18 1 -0.26 0.04 0.16 0.23 -0.15 -0.10 0.02 0.16 -0.22 19 8 -0.06 -0.01 0.00 -0.24 -0.03 0.03 -0.03 -0.09 -0.03 20 8 0.02 -0.02 0.02 -0.01 0.01 0.01 0.04 -0.15 0.04 21 1 0.03 0.06 -0.01 0.02 0.25 -0.10 0.05 -0.10 0.07 13 14 15 A A A Frequencies -- 420.9079 450.3550 539.0498 Red. masses -- 2.2264 1.3272 3.4266 Frc consts -- 0.2324 0.1586 0.5866 IR Inten -- 4.6926 15.1600 3.8611 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 -0.04 0.05 0.08 0.00 0.01 -0.20 -0.23 0.28 2 6 0.13 0.00 0.00 0.03 0.00 0.01 -0.06 -0.05 0.08 3 1 0.31 -0.01 -0.09 0.10 0.01 0.00 0.25 -0.11 -0.15 4 1 0.04 -0.04 0.21 0.00 -0.03 0.10 -0.07 -0.25 0.17 5 6 -0.03 0.04 -0.13 -0.02 -0.01 -0.04 -0.11 0.17 0.00 6 6 -0.09 -0.04 0.02 -0.04 -0.01 0.01 -0.04 0.01 -0.03 7 1 -0.19 -0.14 -0.07 -0.13 0.11 0.20 -0.15 -0.17 -0.24 8 1 -0.14 -0.16 0.15 -0.07 0.16 -0.19 0.17 -0.13 0.17 9 6 -0.04 0.02 0.15 0.00 -0.14 0.01 0.03 -0.04 -0.01 10 1 -0.07 -0.48 -0.14 0.00 0.69 0.48 0.08 0.09 0.04 11 6 0.01 0.00 -0.02 0.02 0.01 -0.02 0.05 0.00 0.00 12 1 0.09 -0.02 -0.08 0.20 0.06 -0.02 0.11 0.02 0.00 13 1 0.15 -0.02 -0.05 -0.10 0.09 -0.05 0.01 0.02 -0.02 14 1 -0.14 0.01 -0.14 -0.03 0.14 -0.05 0.03 0.04 -0.01 15 6 0.02 -0.10 0.03 0.01 -0.04 0.00 -0.01 0.20 0.12 16 1 0.02 0.03 0.25 0.01 0.00 0.06 0.03 0.23 0.14 17 1 0.06 -0.27 0.02 0.04 -0.06 0.02 0.03 0.27 0.17 18 1 0.05 -0.24 0.03 0.02 -0.08 -0.02 0.04 0.13 0.05 19 8 -0.04 0.10 -0.09 0.00 0.04 -0.02 0.04 -0.01 -0.17 20 8 0.00 0.04 0.04 0.00 0.02 0.01 0.05 -0.20 0.02 21 1 0.00 0.07 0.03 0.00 0.02 0.02 0.05 -0.16 0.05 16 17 18 A A A Frequencies -- 552.8680 780.1006 865.8376 Red. masses -- 3.2454 3.4274 2.0831 Frc consts -- 0.5845 1.2289 0.9201 IR Inten -- 9.0616 2.3721 3.4091 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.00 -0.16 -0.12 -0.06 0.18 -0.02 0.00 0.03 2 6 0.16 0.04 -0.19 -0.12 -0.01 0.11 0.00 0.02 0.00 3 1 0.08 0.00 -0.21 -0.04 -0.03 0.07 0.02 0.01 -0.02 4 1 0.26 0.05 -0.39 -0.16 -0.06 0.20 0.00 0.01 0.00 5 6 0.17 0.10 -0.01 0.02 0.02 0.00 0.00 0.08 -0.01 6 6 0.09 0.02 0.13 0.18 0.10 0.22 -0.11 0.18 -0.01 7 1 0.01 -0.10 0.01 0.24 -0.06 -0.03 -0.16 -0.21 -0.53 8 1 0.19 -0.05 0.22 0.34 -0.04 0.40 0.09 -0.22 0.48 9 6 -0.07 -0.08 0.02 0.01 -0.02 -0.05 -0.01 -0.05 -0.02 10 1 -0.17 0.12 0.17 -0.13 0.04 0.02 0.21 0.10 0.00 11 6 -0.11 -0.01 -0.01 -0.01 -0.01 -0.03 0.02 -0.04 0.00 12 1 -0.08 0.02 0.03 -0.13 0.02 0.07 0.28 0.05 0.05 13 1 -0.20 0.02 -0.01 -0.20 0.00 0.04 -0.14 0.09 -0.08 14 1 -0.08 0.02 0.02 0.18 -0.02 0.13 -0.04 0.11 -0.03 15 6 -0.04 0.08 0.07 0.02 -0.15 -0.12 0.02 -0.07 -0.08 16 1 -0.17 0.04 0.07 -0.04 -0.23 -0.22 -0.05 -0.05 -0.01 17 1 -0.17 -0.13 -0.10 -0.05 -0.19 -0.20 -0.03 -0.22 -0.16 18 1 -0.18 0.28 0.28 -0.03 -0.05 -0.07 -0.03 -0.04 0.01 19 8 -0.14 -0.06 -0.01 -0.06 0.09 -0.18 0.05 -0.06 0.12 20 8 0.01 -0.08 0.00 0.00 0.01 0.04 0.00 0.00 -0.02 21 1 0.03 0.08 -0.02 0.01 0.08 0.05 -0.01 -0.07 -0.04 19 20 21 A A A Frequencies -- 895.4148 924.8809 944.2934 Red. masses -- 1.9581 2.1671 1.4221 Frc consts -- 0.9250 1.0922 0.7471 IR Inten -- 6.3281 6.8386 0.6833 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.04 -0.03 -0.32 -0.11 0.24 -0.25 -0.16 0.24 2 6 0.01 -0.04 0.08 -0.06 0.04 0.08 0.06 0.10 -0.04 3 1 -0.34 -0.05 0.21 0.00 -0.05 -0.07 0.28 -0.05 -0.36 4 1 0.14 0.09 -0.25 0.02 -0.09 -0.06 0.17 -0.15 -0.19 5 6 0.11 -0.07 0.06 0.04 0.12 -0.05 -0.05 0.01 0.07 6 6 -0.04 0.03 -0.12 0.13 -0.04 -0.09 0.01 0.01 -0.01 7 1 -0.05 -0.04 -0.22 0.07 0.10 0.12 0.05 0.02 -0.01 8 1 -0.01 -0.07 0.00 0.20 0.14 -0.26 0.05 0.01 0.00 9 6 0.00 -0.02 0.06 0.02 -0.01 0.10 0.00 0.00 0.01 10 1 0.20 0.01 0.02 0.07 -0.05 0.08 0.04 -0.01 -0.01 11 6 -0.06 -0.02 0.03 -0.13 0.01 0.04 -0.01 0.00 0.01 12 1 0.25 0.01 -0.05 0.02 -0.04 -0.12 0.04 0.00 -0.02 13 1 0.06 0.07 -0.11 0.18 0.00 -0.06 0.04 0.01 -0.02 14 1 -0.34 0.09 -0.19 -0.45 0.01 -0.23 -0.07 0.01 -0.04 15 6 0.05 -0.01 0.06 0.00 -0.02 -0.10 -0.05 -0.10 0.02 16 1 -0.06 -0.24 -0.26 -0.01 0.16 0.20 0.14 -0.26 -0.34 17 1 -0.10 0.10 -0.06 0.05 -0.30 -0.12 0.03 0.40 0.21 18 1 -0.06 0.34 0.16 0.01 -0.23 -0.05 0.10 -0.07 -0.30 19 8 -0.02 0.04 -0.12 0.00 -0.01 0.06 0.00 -0.02 -0.01 20 8 0.00 0.04 0.03 0.00 -0.04 -0.02 0.00 0.02 0.01 21 1 0.00 0.03 0.03 0.01 -0.02 -0.03 0.00 0.01 0.01 22 23 24 A A A Frequencies -- 975.4534 998.4939 1014.5125 Red. masses -- 1.5410 1.3947 6.3286 Frc consts -- 0.8639 0.8193 3.8377 IR Inten -- 0.8604 0.3282 3.6704 Atom AN X Y Z X Y Z X Y Z 1 1 0.31 0.08 -0.18 0.26 0.04 -0.10 0.10 0.10 -0.20 2 6 -0.01 -0.04 -0.07 -0.03 -0.02 -0.06 0.07 -0.05 -0.01 3 1 0.09 0.06 0.03 0.15 0.06 -0.02 -0.22 -0.01 0.17 4 1 -0.16 0.03 0.22 -0.17 0.00 0.25 0.11 0.13 -0.17 5 6 -0.07 -0.07 -0.01 -0.03 -0.01 0.01 -0.03 -0.07 0.06 6 6 0.10 0.04 0.00 0.01 0.04 0.00 -0.01 0.05 0.02 7 1 0.37 0.07 -0.08 0.06 -0.02 -0.10 0.12 -0.01 -0.11 8 1 0.09 -0.01 0.07 0.25 0.02 0.08 0.11 -0.04 0.14 9 6 0.03 0.02 0.05 -0.01 -0.07 -0.04 -0.01 -0.05 -0.03 10 1 0.26 -0.02 -0.04 0.03 0.06 0.03 0.05 0.05 0.00 11 6 -0.08 -0.08 0.01 -0.01 0.09 0.07 0.00 0.04 0.04 12 1 0.37 0.07 0.09 -0.21 -0.14 -0.25 -0.06 -0.07 -0.13 13 1 -0.27 0.15 -0.17 0.59 -0.14 0.10 0.31 -0.06 0.04 14 1 -0.26 0.20 -0.11 -0.27 -0.20 -0.17 -0.15 -0.09 -0.10 15 6 -0.05 0.03 0.03 0.02 0.00 0.02 -0.04 -0.07 0.03 16 1 0.06 0.10 0.07 -0.04 -0.08 -0.08 0.09 -0.13 -0.15 17 1 0.06 0.17 0.17 -0.05 0.03 -0.03 0.04 0.19 0.16 18 1 0.05 -0.12 -0.11 -0.03 0.12 0.06 0.07 -0.14 -0.19 19 8 0.00 0.00 -0.01 0.01 -0.04 -0.01 -0.03 0.41 0.15 20 8 0.00 0.01 0.00 0.00 0.04 0.02 0.00 -0.31 -0.20 21 1 0.00 0.00 0.01 -0.01 -0.01 0.01 0.09 0.16 -0.02 25 26 27 A A A Frequencies -- 1033.0550 1107.7191 1149.4072 Red. masses -- 1.4654 2.0246 1.5831 Frc consts -- 0.9214 1.4637 1.2323 IR Inten -- 0.9526 1.8158 5.4357 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.09 0.14 0.13 0.07 -0.13 0.14 0.09 -0.19 2 6 -0.08 0.05 -0.05 -0.01 -0.05 -0.01 0.02 -0.06 -0.01 3 1 0.34 0.06 -0.20 -0.08 0.03 0.12 -0.11 0.02 0.15 4 1 -0.23 -0.14 0.34 -0.08 0.06 0.09 -0.01 0.11 -0.01 5 6 0.02 0.01 0.00 -0.02 0.04 -0.04 -0.05 0.09 0.02 6 6 -0.01 -0.06 -0.02 0.04 0.04 -0.06 0.04 0.00 -0.07 7 1 -0.01 0.03 0.09 -0.42 -0.09 -0.04 -0.17 0.01 0.03 8 1 -0.01 0.05 -0.15 0.15 0.01 0.00 0.56 0.18 -0.16 9 6 0.00 0.04 0.01 0.15 -0.03 0.14 -0.13 0.04 0.03 10 1 0.04 -0.02 -0.04 0.05 -0.06 0.17 -0.55 -0.08 0.08 11 6 0.00 -0.04 -0.01 -0.09 0.05 -0.13 0.08 -0.05 0.04 12 1 0.13 0.04 0.07 -0.53 0.04 0.03 0.24 0.02 0.09 13 1 -0.15 0.06 -0.06 -0.29 -0.09 0.11 0.00 0.05 -0.04 14 1 0.01 0.08 0.02 0.20 -0.06 0.10 0.08 0.06 0.05 15 6 0.10 -0.03 0.04 -0.01 -0.04 0.05 0.00 -0.04 0.00 16 1 -0.13 -0.26 -0.23 0.05 -0.17 -0.19 0.01 -0.11 -0.12 17 1 -0.16 -0.08 -0.21 -0.04 0.23 0.09 -0.03 0.06 0.00 18 1 -0.10 0.42 0.28 0.03 0.09 -0.09 0.02 0.01 -0.07 19 8 -0.02 0.04 0.05 0.02 -0.01 0.03 0.01 -0.01 0.00 20 8 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.04 -0.01 -0.01 -0.04 -0.02 0.00 -0.03 0.00 28 29 30 A A A Frequencies -- 1172.1755 1222.6329 1263.7110 Red. masses -- 1.8908 2.2453 2.0446 Frc consts -- 1.5307 1.9775 1.9238 IR Inten -- 2.5684 22.2742 33.2986 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.08 -0.16 -0.02 -0.03 0.03 0.18 -0.08 0.11 2 6 0.05 -0.04 -0.01 -0.06 -0.04 0.02 -0.07 0.03 -0.05 3 1 -0.10 0.00 0.11 -0.12 0.04 0.17 0.22 0.08 -0.07 4 1 0.07 0.11 -0.10 -0.18 0.02 0.24 -0.15 -0.14 0.21 5 6 -0.07 0.09 0.06 0.18 0.10 -0.17 0.18 -0.10 0.16 6 6 -0.07 -0.09 0.12 0.04 -0.01 0.06 -0.04 0.03 -0.04 7 1 -0.43 -0.06 0.31 -0.29 -0.10 0.07 -0.60 -0.14 -0.02 8 1 0.33 0.15 -0.09 -0.43 -0.06 0.01 0.25 0.04 -0.01 9 6 0.09 0.08 -0.10 -0.02 0.02 -0.10 0.03 0.03 -0.01 10 1 0.51 0.06 -0.23 -0.09 0.03 -0.08 -0.14 -0.02 0.02 11 6 -0.06 -0.02 0.02 0.00 -0.02 0.06 0.00 -0.01 0.01 12 1 0.09 -0.01 -0.04 0.18 -0.04 -0.06 0.01 0.00 0.01 13 1 0.02 0.07 -0.10 0.11 0.06 -0.08 -0.02 0.03 -0.03 14 1 -0.19 0.07 -0.09 -0.16 0.03 -0.07 -0.04 0.04 -0.02 15 6 0.02 -0.03 -0.02 -0.07 -0.04 0.08 -0.07 0.03 -0.06 16 1 -0.04 -0.07 -0.06 0.21 -0.10 -0.18 0.11 0.19 0.13 17 1 -0.03 -0.07 -0.07 0.01 0.35 0.23 0.18 -0.11 0.15 18 1 0.00 -0.02 0.00 0.09 0.03 -0.27 0.01 -0.30 -0.08 19 8 0.00 -0.01 -0.02 -0.01 -0.02 0.04 -0.01 0.02 -0.03 20 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 21 1 0.00 0.00 0.02 -0.01 -0.07 -0.06 0.02 0.12 0.05 31 32 33 A A A Frequencies -- 1307.2963 1330.0759 1395.8753 Red. masses -- 2.1188 1.5117 1.1289 Frc consts -- 2.1335 1.5756 1.2960 IR Inten -- 10.9593 1.8391 61.1693 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.03 -0.12 -0.10 -0.06 0.11 -0.08 -0.02 0.02 2 6 -0.03 -0.07 -0.04 -0.01 0.02 0.02 0.01 0.00 0.00 3 1 0.10 0.12 0.17 -0.09 -0.02 0.00 -0.05 0.00 0.03 4 1 -0.13 0.16 0.10 -0.01 -0.09 0.06 -0.02 0.02 0.05 5 6 0.10 0.19 0.14 0.08 -0.06 -0.11 -0.01 0.00 -0.02 6 6 -0.07 -0.06 -0.04 -0.08 -0.02 0.03 0.01 0.00 0.00 7 1 0.54 0.16 -0.02 0.18 0.03 -0.02 -0.02 -0.02 -0.01 8 1 -0.26 -0.05 -0.08 0.66 0.18 -0.07 -0.01 0.01 -0.01 9 6 -0.07 -0.04 0.05 -0.09 0.00 0.04 0.00 0.00 0.00 10 1 0.39 0.03 -0.03 0.47 0.04 -0.09 0.01 0.00 -0.01 11 6 0.02 0.03 -0.05 0.01 0.02 -0.04 0.00 0.00 0.00 12 1 -0.06 0.05 0.04 0.02 0.07 0.07 0.02 0.01 0.00 13 1 0.00 -0.09 0.10 0.07 -0.10 0.08 0.02 -0.01 0.00 14 1 0.18 -0.07 0.07 0.20 -0.03 0.11 0.01 0.00 0.01 15 6 -0.03 -0.04 -0.03 -0.03 -0.01 0.01 0.00 -0.03 -0.02 16 1 0.09 -0.07 -0.13 0.09 0.09 0.10 0.03 0.07 0.13 17 1 0.03 -0.10 0.00 0.05 0.17 0.13 0.02 0.14 0.04 18 1 0.06 -0.17 -0.18 -0.03 0.10 0.00 -0.06 0.16 0.05 19 8 -0.01 -0.01 -0.03 -0.01 0.00 0.02 0.05 -0.04 0.00 20 8 0.00 -0.01 0.01 0.00 0.01 0.00 -0.05 -0.02 -0.01 21 1 0.02 0.11 0.07 -0.01 -0.08 -0.06 0.08 0.82 0.46 34 35 36 A A A Frequencies -- 1403.5919 1408.7990 1421.1501 Red. masses -- 1.2977 1.3107 1.2939 Frc consts -- 1.5063 1.5326 1.5396 IR Inten -- 7.7572 12.5778 12.8286 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 -0.21 0.19 -0.18 -0.17 0.15 0.17 0.13 -0.13 2 6 0.07 0.01 -0.08 0.06 0.01 -0.07 -0.05 -0.02 0.04 3 1 -0.31 0.11 0.25 -0.27 0.07 0.17 0.27 -0.02 -0.10 4 1 -0.13 -0.01 0.33 -0.10 -0.04 0.28 0.07 0.10 -0.23 5 6 -0.01 0.02 0.04 -0.04 0.00 0.04 0.01 0.03 0.02 6 6 -0.03 -0.01 -0.01 0.07 0.01 -0.01 -0.02 0.00 -0.01 7 1 0.13 0.08 0.05 -0.20 -0.08 -0.03 0.05 0.07 0.07 8 1 0.03 -0.04 0.04 -0.19 -0.01 -0.04 -0.05 -0.08 0.07 9 6 0.03 0.00 0.00 -0.03 -0.01 0.00 0.04 0.00 -0.01 10 1 -0.11 -0.02 0.02 0.10 0.02 -0.01 -0.15 -0.01 0.03 11 6 0.05 0.00 0.02 -0.09 0.00 -0.04 -0.06 -0.01 -0.01 12 1 -0.22 -0.12 -0.10 0.35 0.19 0.15 0.17 0.08 0.06 13 1 -0.27 0.14 -0.04 0.43 -0.22 0.06 0.23 -0.07 -0.02 14 1 -0.19 -0.02 -0.16 0.29 0.03 0.26 0.11 0.06 0.13 15 6 0.01 -0.06 -0.06 0.01 0.00 -0.01 0.00 -0.09 -0.07 16 1 -0.01 0.13 0.26 -0.09 -0.01 0.02 0.07 0.21 0.39 17 1 0.07 0.25 0.09 0.00 0.01 -0.02 0.08 0.37 0.13 18 1 -0.13 0.19 0.14 -0.01 -0.05 0.06 -0.18 0.35 0.16 19 8 -0.01 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 20 8 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 21 1 -0.02 -0.17 -0.10 -0.01 -0.09 -0.05 -0.01 -0.16 -0.08 37 38 39 A A A Frequencies -- 1432.9601 1460.7814 1481.2049 Red. masses -- 1.7431 1.0868 1.0717 Frc consts -- 2.1088 1.3663 1.3853 IR Inten -- 4.6030 3.6279 7.6285 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.07 0.08 -0.02 0.05 -0.06 -0.01 0.01 -0.02 2 6 0.02 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 3 1 -0.11 0.03 0.09 -0.10 -0.08 -0.08 0.01 -0.01 -0.01 4 1 -0.03 -0.01 0.10 -0.02 -0.09 0.09 0.00 0.01 0.01 5 6 0.03 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.15 -0.02 0.02 0.01 0.00 -0.08 0.01 0.00 0.00 7 1 0.45 0.14 -0.03 -0.11 0.38 0.55 -0.02 0.00 0.01 8 1 0.24 0.01 0.05 0.11 -0.42 0.48 -0.03 -0.02 0.01 9 6 0.17 0.01 -0.02 -0.02 0.00 0.00 -0.03 -0.01 -0.01 10 1 -0.54 -0.06 0.13 0.08 0.03 -0.01 0.06 0.01 -0.02 11 6 -0.09 -0.03 -0.01 0.00 0.00 0.00 0.04 -0.05 -0.01 12 1 0.12 0.06 0.06 0.02 -0.02 -0.05 -0.47 0.09 0.43 13 1 0.26 -0.01 -0.12 0.03 0.03 -0.05 0.28 -0.03 -0.09 14 1 0.06 0.19 0.14 0.07 0.00 0.05 -0.14 0.68 -0.08 15 6 -0.02 0.03 0.04 -0.01 0.01 0.01 0.00 0.00 0.00 16 1 0.10 -0.06 -0.18 0.14 0.02 -0.05 0.00 0.00 0.00 17 1 -0.03 -0.20 -0.04 -0.02 -0.13 -0.03 0.01 0.01 0.01 18 1 0.08 -0.07 -0.13 0.03 0.08 -0.09 -0.01 0.00 0.02 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.08 0.04 0.00 0.03 0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1485.0248 1490.0337 1491.7675 Red. masses -- 1.0525 1.0519 1.0465 Frc consts -- 1.3675 1.3760 1.3721 IR Inten -- 0.8710 6.1743 2.2564 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.14 -0.16 0.02 -0.11 0.13 0.36 -0.07 0.14 2 6 0.02 0.02 0.01 -0.01 -0.01 -0.01 -0.02 0.03 -0.01 3 1 -0.20 -0.18 -0.20 0.12 0.14 0.15 -0.21 0.02 0.08 4 1 -0.01 -0.20 0.14 0.02 0.11 -0.11 0.11 -0.39 -0.11 5 6 -0.02 0.01 0.02 0.01 -0.01 -0.02 0.00 0.00 0.02 6 6 0.00 0.00 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 7 1 0.01 -0.07 -0.09 -0.01 0.10 0.14 0.01 -0.04 -0.05 8 1 -0.06 0.07 -0.08 0.07 -0.10 0.12 -0.03 0.04 -0.04 9 6 0.01 0.01 -0.01 0.02 0.01 -0.03 0.00 0.00 0.00 10 1 -0.06 0.00 0.00 -0.09 0.01 0.00 0.02 0.00 0.00 11 6 0.01 0.01 -0.02 0.02 0.01 -0.03 0.00 0.00 0.00 12 1 0.08 0.16 0.24 0.13 0.23 0.36 -0.04 -0.03 -0.04 13 1 -0.08 -0.23 0.29 -0.11 -0.33 0.41 0.02 0.05 -0.06 14 1 -0.19 -0.11 -0.18 -0.26 -0.15 -0.25 0.03 0.04 0.03 15 6 -0.03 -0.01 0.00 0.02 0.01 0.01 0.01 -0.03 0.03 16 1 0.45 0.11 -0.06 -0.26 -0.04 0.08 0.00 0.13 0.27 17 1 0.11 -0.29 0.05 -0.14 0.18 -0.10 -0.38 0.07 -0.32 18 1 -0.05 0.33 -0.06 0.07 -0.16 -0.05 0.19 0.16 -0.43 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 -0.03 -0.01 0.00 0.03 0.01 0.00 0.00 -0.01 43 44 45 A A A Frequencies -- 1500.5722 1518.1960 2972.3407 Red. masses -- 1.0659 1.0560 1.0559 Frc consts -- 1.4142 1.4341 5.4961 IR Inten -- 2.3107 7.4566 32.9877 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 -0.23 0.24 0.45 -0.18 0.29 0.00 0.00 0.00 2 6 -0.01 -0.03 -0.03 -0.03 0.02 -0.01 0.00 0.00 0.00 3 1 0.32 0.29 0.30 -0.14 0.15 0.25 0.00 0.00 0.00 4 1 0.01 0.39 -0.18 0.17 -0.34 -0.27 0.00 0.00 0.00 5 6 -0.03 -0.04 -0.01 -0.03 0.02 -0.03 0.00 0.00 0.00 6 6 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.01 7 1 -0.07 -0.03 0.00 0.02 0.04 0.05 -0.02 0.05 -0.03 8 1 0.01 0.01 0.00 -0.03 -0.04 0.04 0.02 -0.15 -0.12 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.05 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.04 12 1 -0.02 -0.02 -0.02 0.00 0.01 0.01 0.04 -0.22 0.10 13 1 0.00 0.02 -0.03 0.01 -0.01 0.01 0.20 0.68 0.59 14 1 0.02 0.01 0.01 -0.01 0.00 -0.01 0.11 0.00 -0.16 15 6 -0.02 0.00 0.02 -0.01 0.01 -0.02 0.00 0.00 0.00 16 1 0.40 0.12 -0.01 0.08 -0.09 -0.22 0.00 0.00 0.00 17 1 -0.03 -0.28 -0.07 0.30 -0.09 0.25 0.00 0.00 0.00 18 1 0.03 0.32 -0.19 -0.16 -0.03 0.31 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 -0.02 -0.02 0.00 0.03 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2980.7418 3037.5256 3045.7262 Red. masses -- 1.0675 1.0887 1.0796 Frc consts -- 5.5883 5.9184 5.9009 IR Inten -- 31.7666 18.7783 27.0114 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 -0.01 0.00 0.03 0.02 0.00 0.01 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 0.01 0.00 0.02 -0.06 0.04 0.00 -0.01 0.01 4 1 0.01 0.00 0.00 -0.05 -0.01 -0.03 -0.01 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.04 -0.06 0.02 -0.08 0.03 0.00 0.00 0.00 7 1 0.06 -0.20 0.11 -0.24 0.77 -0.53 0.00 0.00 0.00 8 1 -0.12 0.72 0.60 -0.02 0.16 0.16 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 0.00 -0.01 0.01 -0.02 0.02 0.00 -0.01 0.01 11 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.03 -0.08 0.00 12 1 0.01 -0.03 0.01 0.00 0.00 0.00 -0.17 0.78 -0.44 13 1 0.05 0.15 0.13 0.00 -0.01 -0.01 0.07 0.19 0.19 14 1 0.02 0.00 -0.03 -0.01 0.00 0.01 -0.19 -0.04 0.24 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.01 -0.03 0.02 0.00 -0.01 0.00 17 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.01 0.00 0.00 -0.02 0.00 -0.01 -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 -- 3052.0898 3059.2760 3117.7580 Red. masses -- 1.0358 1.0355 1.0966 Frc consts -- 5.6849 5.7099 6.2802 IR Inten -- 18.2524 17.6411 22.7356 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.40 -0.31 -0.01 0.11 0.09 0.00 0.00 0.00 2 6 -0.04 -0.01 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 3 1 -0.13 0.43 -0.28 0.03 -0.10 0.07 0.00 0.00 0.00 4 1 0.55 0.09 0.27 -0.14 -0.02 -0.07 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.06 -0.04 0.02 -0.06 0.04 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 0.08 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.08 12 1 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.07 0.29 -0.14 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.08 -0.04 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.58 0.07 -0.72 15 6 0.00 0.01 0.01 0.00 0.04 0.03 0.00 0.00 0.00 16 1 0.04 -0.13 0.08 0.16 -0.47 0.29 0.00 0.00 0.00 17 1 0.09 0.03 -0.09 0.34 0.10 -0.36 0.00 0.00 0.00 18 1 -0.14 -0.02 -0.06 -0.53 -0.09 -0.24 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 -- 3127.8742 3136.0602 3137.3379 Red. masses -- 1.1024 1.1022 1.1022 Frc consts -- 6.3544 6.3868 6.3917 IR Inten -- 10.1375 19.8782 28.2506 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.09 0.06 -0.05 0.63 0.50 -0.01 0.20 0.16 2 6 -0.06 0.03 -0.06 -0.02 -0.08 -0.04 0.01 -0.04 0.01 3 1 0.15 -0.55 0.36 -0.08 0.26 -0.19 -0.08 0.28 -0.19 4 1 0.59 0.11 0.28 0.32 0.04 0.15 -0.08 -0.02 -0.04 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 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.02 -0.02 8 1 0.00 0.00 0.00 0.00 0.01 0.01 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 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.02 -0.01 0.02 -0.02 0.01 -0.02 0.06 -0.03 0.05 16 1 -0.05 0.17 -0.11 0.06 -0.20 0.12 -0.16 0.53 -0.32 17 1 0.01 0.00 0.00 -0.03 0.00 0.03 0.00 -0.01 0.02 18 1 -0.19 -0.03 -0.08 0.19 0.04 0.09 -0.56 -0.11 -0.26 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 -- 3145.1785 3197.2625 3837.4444 Red. masses -- 1.1025 1.0879 1.0685 Frc consts -- 6.4258 6.5520 9.2703 IR Inten -- 15.3809 9.3636 35.7916 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 0.00 -0.01 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 -0.01 0.01 0.01 -0.02 0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.02 0.04 -0.07 0.00 0.00 0.00 10 1 0.00 0.01 -0.01 0.23 -0.48 0.83 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 -0.04 0.02 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.06 -0.01 0.06 0.00 0.00 0.00 15 6 0.07 0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.11 -0.30 0.18 0.00 -0.01 0.01 0.00 0.00 0.00 17 1 -0.57 -0.15 0.61 -0.01 0.00 0.01 0.00 0.00 0.00 18 1 -0.33 -0.05 -0.17 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 0.06 -0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.99 0.14 0.04 ------------------- - 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 -- 659.149591338.901001562.85189 X 0.99962 0.02601 -0.00915 Y -0.02574 0.99929 0.02760 Z 0.00986 -0.02735 0.99958 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13140 0.06469 0.05542 Rotational constants (GHZ): 2.73798 1.34793 1.15477 Zero-point vibrational energy 478034.0 (Joules/Mol) 114.25287 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 68.62 116.94 166.66 238.73 275.74 (Kelvin) 295.86 343.57 384.38 398.72 477.85 496.38 529.50 605.59 647.96 775.57 795.45 1122.39 1245.75 1288.30 1330.70 1358.63 1403.46 1436.61 1459.66 1486.33 1593.76 1653.74 1686.50 1759.09 1818.20 1880.91 1913.68 2008.35 2019.45 2026.95 2044.72 2061.71 2101.74 2131.12 2136.62 2143.82 2146.32 2158.99 2184.34 4276.53 4288.62 4370.32 4382.12 4391.27 4401.61 4485.75 4500.31 4512.09 4513.92 4525.20 4600.14 5521.22 Zero-point correction= 0.182074 (Hartree/Particle) Thermal correction to Energy= 0.193030 Thermal correction to Enthalpy= 0.193975 Thermal correction to Gibbs Free Energy= 0.145571 Sum of electronic and zero-point Energies= -386.613507 Sum of electronic and thermal Energies= -386.602550 Sum of electronic and thermal Enthalpies= -386.601606 Sum of electronic and thermal Free Energies= -386.650009 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.128 39.016 101.874 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.188 Rotational 0.889 2.981 28.713 Vibrational 119.351 33.054 31.595 Vibration 1 0.595 1.978 4.911 Vibration 2 0.600 1.962 3.860 Vibration 3 0.608 1.936 3.169 Vibration 4 0.624 1.884 2.481 Vibration 5 0.634 1.851 2.212 Vibration 6 0.640 1.832 2.082 Vibration 7 0.657 1.781 1.812 Vibration 8 0.672 1.733 1.615 Vibration 9 0.678 1.716 1.551 Vibration 10 0.714 1.611 1.250 Vibration 11 0.723 1.585 1.189 Vibration 12 0.741 1.538 1.088 Vibration 13 0.783 1.425 0.889 Vibration 14 0.809 1.360 0.795 Vibration 15 0.894 1.164 0.567 Vibration 16 0.908 1.133 0.538 Q Log10(Q) Ln(Q) Total Bot 0.110176D-66 -66.957912 -154.176291 Total V=0 0.616488D+17 16.789924 38.660230 Vib (Bot) 0.263113D-80 -80.579857 -185.541978 Vib (Bot) 1 0.433565D+01 0.637054 1.466871 Vib (Bot) 2 0.253342D+01 0.403707 0.929570 Vib (Bot) 3 0.176594D+01 0.246977 0.568686 Vib (Bot) 4 0.121613D+01 0.084981 0.195676 Vib (Bot) 5 0.104368D+01 0.018568 0.042754 Vib (Bot) 6 0.967549D+00 -0.014327 -0.032989 Vib (Bot) 7 0.821581D+00 -0.085349 -0.196524 Vib (Bot) 8 0.724432D+00 -0.140003 -0.322368 Vib (Bot) 9 0.694820D+00 -0.158128 -0.364103 Vib (Bot) 10 0.561840D+00 -0.250387 -0.576537 Vib (Bot) 11 0.536502D+00 -0.270429 -0.622685 Vib (Bot) 12 0.495369D+00 -0.305071 -0.702453 Vib (Bot) 13 0.416879D+00 -0.379990 -0.874960 Vib (Bot) 14 0.380673D+00 -0.419448 -0.965815 Vib (Bot) 15 0.294179D+00 -0.531388 -1.223566 Vib (Bot) 16 0.283070D+00 -0.548107 -1.262062 Vib (V=0) 0.147224D+04 3.167979 7.294542 Vib (V=0) 1 0.486438D+01 0.687028 1.581940 Vib (V=0) 2 0.308229D+01 0.488873 1.125672 Vib (V=0) 3 0.233536D+01 0.368355 0.848168 Vib (V=0) 4 0.181491D+01 0.258854 0.596034 Vib (V=0) 5 0.165727D+01 0.219393 0.505171 Vib (V=0) 6 0.158911D+01 0.201153 0.463172 Vib (V=0) 7 0.146177D+01 0.164878 0.379646 Vib (V=0) 8 0.138023D+01 0.139951 0.322249 Vib (V=0) 9 0.135602D+01 0.132267 0.304556 Vib (V=0) 10 0.125211D+01 0.097641 0.224828 Vib (V=0) 11 0.123337D+01 0.091094 0.209752 Vib (V=0) 12 0.120384D+01 0.080569 0.185516 Vib (V=0) 13 0.115099D+01 0.061071 0.140622 Vib (V=0) 14 0.112842D+01 0.052471 0.120818 Vib (V=0) 15 0.108012D+01 0.033473 0.077074 Vib (V=0) 16 0.107457D+01 0.031234 0.071919 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.498016D+08 7.697244 17.723558 Rotational 0.420409D+06 5.623672 12.948982 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000863 0.000002341 -0.000002734 2 6 -0.000001290 -0.000003160 0.000005657 3 1 0.000001211 -0.000000666 -0.000004093 4 1 -0.000000478 -0.000001107 0.000000593 5 6 0.000000953 0.000001524 0.000006960 6 6 0.000002622 -0.000000565 -0.000007142 7 1 0.000000562 -0.000001808 0.000000966 8 1 -0.000001093 0.000000377 -0.000000258 9 6 -0.000000409 -0.000000796 0.000002245 10 1 -0.000000324 0.000000619 0.000000498 11 6 -0.000003427 0.000000708 -0.000001570 12 1 0.000000526 -0.000000967 -0.000001020 13 1 0.000001532 0.000002259 -0.000000932 14 1 0.000001435 0.000001164 0.000002307 15 6 0.000004375 -0.000000038 -0.000002507 16 1 -0.000001302 -0.000001641 -0.000001346 17 1 0.000001006 0.000000869 0.000001530 18 1 -0.000001715 0.000000614 0.000001501 19 8 -0.000004609 0.000001899 -0.000001391 20 8 0.000008506 -0.000001373 0.000000364 21 1 -0.000008946 -0.000000254 0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008946 RMS 0.000002693 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008405 RMS 0.000001542 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 --- 0.00072 0.00107 0.00152 0.00278 0.00438 Eigenvalues --- 0.00610 0.00763 0.01452 0.03801 0.04076 Eigenvalues --- 0.04241 0.04405 0.04497 0.04549 0.04632 Eigenvalues --- 0.05569 0.05718 0.06639 0.07189 0.08079 Eigenvalues --- 0.10482 0.11498 0.11929 0.12124 0.12511 Eigenvalues --- 0.12772 0.12948 0.13803 0.13918 0.14240 Eigenvalues --- 0.14997 0.16930 0.17710 0.18366 0.18738 Eigenvalues --- 0.20888 0.26243 0.27771 0.28891 0.30519 Eigenvalues --- 0.30928 0.31123 0.32329 0.32682 0.33590 Eigenvalues --- 0.33910 0.33982 0.34231 0.34239 0.34360 Eigenvalues --- 0.34507 0.34758 0.34911 0.35229 0.36218 Eigenvalues --- 0.44213 0.52796 Angle between quadratic step and forces= 78.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024061 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05849 0.00000 0.00000 -0.00001 -0.00001 2.05848 R2 2.05981 0.00000 0.00000 -0.00001 -0.00001 2.05980 R3 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 R4 2.87889 0.00000 0.00000 0.00000 0.00000 2.87889 R5 2.89946 0.00000 0.00000 -0.00002 -0.00002 2.89944 R6 2.87719 0.00000 0.00000 0.00000 0.00000 2.87719 R7 2.71787 0.00000 0.00000 0.00000 0.00000 2.71787 R8 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 R9 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 R10 2.80557 0.00000 0.00000 -0.00001 -0.00001 2.80556 R11 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R12 2.80376 0.00000 0.00000 0.00000 0.00000 2.80376 R13 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 R14 2.07775 0.00000 0.00000 -0.00001 -0.00001 2.07774 R15 2.05868 0.00000 0.00000 -0.00001 -0.00001 2.05867 R16 2.05920 0.00000 0.00000 0.00000 0.00000 2.05919 R17 2.05721 0.00000 0.00000 0.00000 0.00000 2.05721 R18 2.05898 0.00000 0.00000 -0.00001 -0.00001 2.05898 R19 2.69277 0.00000 0.00000 0.00000 0.00000 2.69277 R20 1.81739 -0.00001 0.00000 -0.00002 -0.00002 1.81737 A1 1.88384 0.00000 0.00000 0.00003 0.00003 1.88388 A2 1.90343 0.00000 0.00000 -0.00001 -0.00001 1.90342 A3 1.93732 0.00000 0.00000 0.00004 0.00004 1.93736 A4 1.88956 0.00000 0.00000 -0.00002 -0.00002 1.88954 A5 1.92196 0.00000 0.00000 -0.00002 -0.00002 1.92194 A6 1.92655 0.00000 0.00000 -0.00002 -0.00002 1.92653 A7 1.93317 0.00000 0.00000 0.00001 0.00001 1.93318 A8 1.93597 0.00000 0.00000 -0.00001 -0.00001 1.93597 A9 1.92729 0.00000 0.00000 0.00002 0.00002 1.92731 A10 1.94738 0.00000 0.00000 0.00001 0.00001 1.94739 A11 1.93118 0.00000 0.00000 -0.00003 -0.00003 1.93114 A12 1.78415 0.00000 0.00000 -0.00001 -0.00001 1.78414 A13 1.88264 0.00000 0.00000 0.00001 0.00001 1.88265 A14 1.88111 0.00000 0.00000 -0.00002 -0.00002 1.88110 A15 2.00870 0.00000 0.00000 0.00003 0.00003 2.00873 A16 1.84061 0.00000 0.00000 -0.00002 -0.00002 1.84059 A17 1.92190 0.00000 0.00000 0.00001 0.00001 1.92191 A18 1.92082 0.00000 0.00000 -0.00002 -0.00002 1.92080 A19 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 A20 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A21 2.08442 0.00000 0.00000 0.00001 0.00001 2.08443 A22 1.94591 0.00000 0.00000 -0.00001 -0.00001 1.94590 A23 1.94939 0.00000 0.00000 -0.00002 -0.00002 1.94937 A24 1.95322 0.00000 0.00000 0.00001 0.00001 1.95324 A25 1.85297 0.00000 0.00000 -0.00001 -0.00001 1.85296 A26 1.88912 0.00000 0.00000 0.00000 0.00000 1.88912 A27 1.86834 0.00000 0.00000 0.00002 0.00002 1.86836 A28 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A29 1.93248 0.00000 0.00000 -0.00001 -0.00001 1.93247 A30 1.93034 0.00000 0.00000 0.00002 0.00002 1.93036 A31 1.89258 0.00000 0.00000 -0.00003 -0.00003 1.89255 A32 1.89600 0.00000 0.00000 0.00001 0.00001 1.89601 A33 1.90131 0.00000 0.00000 0.00001 0.00001 1.90132 A34 1.91731 0.00000 0.00000 0.00000 0.00000 1.91731 A35 1.76940 0.00000 0.00000 0.00002 0.00002 1.76942 D1 0.99554 0.00000 0.00000 -0.00034 -0.00034 0.99520 D2 -3.11521 0.00000 0.00000 -0.00032 -0.00032 -3.11553 D3 -1.14999 0.00000 0.00000 -0.00032 -0.00032 -1.15030 D4 -1.08957 0.00000 0.00000 -0.00039 -0.00039 -1.08996 D5 1.08287 0.00000 0.00000 -0.00037 -0.00037 1.08250 D6 3.04809 0.00000 0.00000 -0.00037 -0.00037 3.04772 D7 3.10823 0.00000 0.00000 -0.00034 -0.00034 3.10790 D8 -1.00252 0.00000 0.00000 -0.00032 -0.00032 -1.00283 D9 0.96271 0.00000 0.00000 -0.00032 -0.00032 0.96239 D10 1.04628 0.00000 0.00000 -0.00018 -0.00018 1.04610 D11 -0.93328 0.00000 0.00000 -0.00016 -0.00016 -0.93345 D12 -3.08380 0.00000 0.00000 -0.00014 -0.00014 -3.08394 D13 -1.11965 0.00000 0.00000 -0.00019 -0.00019 -1.11984 D14 -3.09922 0.00000 0.00000 -0.00017 -0.00017 -3.09939 D15 1.03346 0.00000 0.00000 -0.00015 -0.00015 1.03330 D16 -3.09363 0.00000 0.00000 -0.00017 -0.00017 -3.09380 D17 1.20999 0.00000 0.00000 -0.00015 -0.00015 1.20984 D18 -0.94052 0.00000 0.00000 -0.00013 -0.00013 -0.94066 D19 -1.09365 0.00000 0.00000 -0.00041 -0.00041 -1.09407 D20 3.10406 0.00000 0.00000 -0.00037 -0.00037 3.10369 D21 0.99471 0.00000 0.00000 -0.00038 -0.00038 0.99433 D22 1.07070 0.00000 0.00000 -0.00039 -0.00039 1.07031 D23 -1.01477 0.00000 0.00000 -0.00035 -0.00035 -1.01512 D24 -3.12412 0.00000 0.00000 -0.00036 -0.00036 -3.12448 D25 3.13496 0.00000 0.00000 -0.00043 -0.00043 3.13453 D26 1.04948 0.00000 0.00000 -0.00038 -0.00038 1.04910 D27 -1.05986 0.00000 0.00000 -0.00040 -0.00040 -1.06026 D28 1.11230 0.00000 0.00000 -0.00008 -0.00008 1.11222 D29 -1.03438 0.00000 0.00000 -0.00009 -0.00009 -1.03448 D30 -3.11011 0.00000 0.00000 -0.00009 -0.00009 -3.11020 D31 0.57910 0.00000 0.00000 0.00015 0.00015 0.57924 D32 -2.84763 0.00000 0.00000 0.00017 0.00017 -2.84746 D33 2.71120 0.00000 0.00000 0.00019 0.00019 2.71139 D34 -0.71553 0.00000 0.00000 0.00021 0.00021 -0.71531 D35 -1.55014 0.00000 0.00000 0.00017 0.00017 -1.54998 D36 1.30631 0.00000 0.00000 0.00019 0.00019 1.30650 D37 0.84685 0.00000 0.00000 0.00033 0.00033 0.84718 D38 -1.22310 0.00000 0.00000 0.00036 0.00036 -1.22274 D39 2.96560 0.00000 0.00000 0.00033 0.00033 2.96593 D40 -2.58383 0.00000 0.00000 0.00035 0.00035 -2.58348 D41 1.62940 0.00000 0.00000 0.00038 0.00038 1.62978 D42 -0.46508 0.00000 0.00000 0.00035 0.00035 -0.46473 D43 -1.87799 0.00000 0.00000 0.00010 0.00010 -1.87789 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000959 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-2.997325D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0893 -DE/DX = 0.0 ! ! R2 R(2,3) 1.09 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0906 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5234 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5343 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5225 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4382 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0956 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0993 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4846 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0818 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4837 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0941 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0995 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0894 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0897 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0886 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0896 -DE/DX = 0.0 ! ! R19 R(19,20) 1.425 -DE/DX = 0.0 ! ! R20 R(20,21) 0.9617 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.9361 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.0583 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.0004 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.2637 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.1202 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3834 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.7625 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.9232 -DE/DX = 0.0 ! ! A9 A(2,5,19) 110.4256 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.5767 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.6483 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.2243 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.8674 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.7799 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.0902 -DE/DX = 0.0 ! ! A16 A(7,6,8) 105.4593 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.1168 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0547 -DE/DX = 0.0 ! ! A19 A(6,9,10) 118.0294 -DE/DX = 0.0 ! ! A20 A(6,9,11) 120.5011 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.4285 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.4925 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.6916 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.9115 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.1672 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.2387 -DE/DX = 0.0 ! ! A27 A(13,11,14) 107.0479 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.4552 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.7232 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.6003 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.4368 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.6328 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.9373 -DE/DX = 0.0 ! ! A34 A(5,19,20) 109.854 -DE/DX = 0.0 ! ! A35 A(19,20,21) 101.3792 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 57.0403 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -178.4882 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -65.8893 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -62.4276 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 62.0439 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 174.6428 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 178.0886 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -57.4399 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 55.159 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 59.9476 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -53.4733 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -176.6886 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -64.1511 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -177.572 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 59.2127 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -177.2519 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 69.3272 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -53.8881 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -62.6618 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 177.8495 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 56.9929 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 61.3465 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -58.1422 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -178.9989 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.6197 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 60.131 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.7256 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 63.7304 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -59.2658 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -178.1965 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 33.1797 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -163.1573 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) 155.3403 -DE/DX = 0.0 ! ! D34 D(7,6,9,11) -40.9967 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) -88.8167 -DE/DX = 0.0 ! ! D36 D(8,6,9,11) 74.8463 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 48.5209 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -70.0786 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) 169.9161 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -148.0426 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 93.3579 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) -26.6473 -DE/DX = 0.0 ! ! 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-- THOREAU Job cpu time: 4 days 20 hours 7 minutes 7.3 seconds. File lengths (MBytes): RWF= 1037 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Jul 6 00:22:00 2018.