Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/10307053/Gau-185294.inp" -scrdir="/scratch/10307053/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 185299. 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-p07-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; ---- M007 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -1.91266 0.81782 1.51232 6 -2.06911 -0.01404 0.81953 1 -2.35479 -0.89892 1.4002 1 -2.89722 0.2444 0.15056 6 -0.80178 -0.29783 0.00574 6 0.40079 -0.60465 0.95403 1 0.09305 -1.45863 1.57436 1 0.50351 0.25495 1.62998 6 1.71096 -0.90051 0.29817 1 1.90527 -1.91542 -0.04322 6 2.67545 0.16979 -0.09759 1 2.70626 0.9804 0.64538 1 2.41135 0.63033 -1.06787 1 3.69468 -0.22077 -0.20681 6 -1.03578 -1.42199 -1.0094 1 -1.24937 -2.35783 -0.48061 1 -0.15459 -1.57391 -1.64022 1 -1.88905 -1.18511 -1.65323 8 -0.50773 0.82542 -0.86336 8 -0.33352 2.03089 -0.05748 1 0.59043 2.24756 -0.27694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 estimate D2E/DX2 ! ! R2 R(2,3) 1.0963 estimate D2E/DX2 ! ! R3 R(2,4) 1.0955 estimate D2E/DX2 ! ! R4 R(2,5) 1.5326 estimate D2E/DX2 ! ! R5 R(5,6) 1.5619 estimate D2E/DX2 ! ! R6 R(5,15) 1.5326 estimate D2E/DX2 ! ! R7 R(5,19) 1.4503 estimate D2E/DX2 ! ! R8 R(6,7) 1.0995 estimate D2E/DX2 ! ! R9 R(6,8) 1.0983 estimate D2E/DX2 ! ! R10 R(6,9) 1.4947 estimate D2E/DX2 ! ! R11 R(9,10) 1.0883 estimate D2E/DX2 ! ! R12 R(9,11) 1.4941 estimate D2E/DX2 ! ! R13 R(11,12) 1.1 estimate D2E/DX2 ! ! R14 R(11,13) 1.106 estimate D2E/DX2 ! ! R15 R(11,14) 1.097 estimate D2E/DX2 ! ! R16 R(15,16) 1.0959 estimate D2E/DX2 ! ! R17 R(15,17) 1.0943 estimate D2E/DX2 ! ! R18 R(15,18) 1.0948 estimate D2E/DX2 ! ! R19 R(19,20) 1.4605 estimate D2E/DX2 ! ! R20 R(20,21) 0.9741 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.4006 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.39 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.0295 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4758 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.3205 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.1519 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.5276 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.1772 estimate D2E/DX2 ! ! A9 A(2,5,19) 110.0248 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.0617 estimate D2E/DX2 ! ! A11 A(6,5,19) 111.0916 estimate D2E/DX2 ! ! A12 A(15,5,19) 101.6602 estimate D2E/DX2 ! ! A13 A(5,6,7) 106.2381 estimate D2E/DX2 ! ! A14 A(5,6,8) 106.973 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.5737 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.6689 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.8258 estimate D2E/DX2 ! ! A18 A(8,6,9) 110.0577 estimate D2E/DX2 ! ! A19 A(6,9,10) 118.6032 estimate D2E/DX2 ! ! A20 A(6,9,11) 122.7002 estimate D2E/DX2 ! ! A21 A(10,9,11) 118.0149 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.5342 estimate D2E/DX2 ! ! A23 A(9,11,13) 112.1172 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.7839 estimate D2E/DX2 ! ! A25 A(12,11,13) 106.9999 estimate D2E/DX2 ! ! A26 A(12,11,14) 107.6739 estimate D2E/DX2 ! ! A27 A(13,11,14) 106.4256 estimate D2E/DX2 ! ! A28 A(5,15,16) 109.6642 estimate D2E/DX2 ! ! A29 A(5,15,17) 111.1427 estimate D2E/DX2 ! ! A30 A(5,15,18) 110.4744 estimate D2E/DX2 ! ! A31 A(16,15,17) 108.4535 estimate D2E/DX2 ! ! A32 A(16,15,18) 108.4579 estimate D2E/DX2 ! ! A33 A(17,15,18) 108.5796 estimate D2E/DX2 ! ! A34 A(5,19,20) 109.4375 estimate D2E/DX2 ! ! A35 A(19,20,21) 99.9295 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 57.3879 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -177.4998 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -65.6676 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -62.8106 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 62.3016 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 174.1339 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 177.4622 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -57.4255 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 54.4067 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 57.3366 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -56.3203 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -179.935 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -67.2725 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 179.0707 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 55.456 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 179.7699 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 66.1131 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -57.5016 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -64.2987 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 175.7943 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 55.1939 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 59.9494 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -59.9576 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 179.4419 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 178.6418 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 58.7349 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -61.8656 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 58.6356 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -64.0885 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 176.528 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -83.862 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 86.4805 estimate D2E/DX2 ! ! D33 D(7,6,9,10) 36.9813 estimate D2E/DX2 ! ! D34 D(7,6,9,11) -152.6762 estimate D2E/DX2 ! ! D35 D(8,6,9,10) 154.1258 estimate D2E/DX2 ! ! D36 D(8,6,9,11) -35.5318 estimate D2E/DX2 ! ! D37 D(6,9,11,12) 38.1024 estimate D2E/DX2 ! ! D38 D(6,9,11,13) -81.8739 estimate D2E/DX2 ! ! D39 D(6,9,11,14) 158.7117 estimate D2E/DX2 ! ! D40 D(10,9,11,12) -151.5013 estimate D2E/DX2 ! ! D41 D(10,9,11,13) 88.5223 estimate D2E/DX2 ! ! D42 D(10,9,11,14) -30.892 estimate D2E/DX2 ! ! D43 D(5,19,20,21) 118.4291 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 -1.912658 0.817819 1.512320 2 6 0 -2.069113 -0.014042 0.819532 3 1 0 -2.354786 -0.898918 1.400201 4 1 0 -2.897215 0.244404 0.150555 5 6 0 -0.801777 -0.297829 0.005740 6 6 0 0.400785 -0.604647 0.954030 7 1 0 0.093046 -1.458629 1.574357 8 1 0 0.503513 0.254951 1.629981 9 6 0 1.710963 -0.900513 0.298168 10 1 0 1.905273 -1.915419 -0.043224 11 6 0 2.675451 0.169794 -0.097587 12 1 0 2.706261 0.980398 0.645377 13 1 0 2.411348 0.630332 -1.067870 14 1 0 3.694684 -0.220771 -0.206812 15 6 0 -1.035781 -1.421989 -1.009402 16 1 0 -1.249368 -2.357828 -0.480611 17 1 0 -0.154585 -1.573908 -1.640224 18 1 0 -1.889048 -1.185108 -1.653227 19 8 0 -0.507734 0.825420 -0.863362 20 8 0 -0.333522 2.030890 -0.057484 21 1 0 0.590427 2.247563 -0.276938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093813 0.000000 3 H 1.776298 1.096262 0.000000 4 H 1.775545 1.095480 1.778491 0.000000 5 C 2.179108 1.532623 2.172019 2.169297 0.000000 6 C 2.772565 2.543089 2.806926 3.499038 1.561905 7 H 3.034619 2.707679 2.517040 3.724137 2.146794 8 H 2.483656 2.710644 3.090968 3.708607 2.155808 9 C 4.190162 3.917477 4.212457 4.750571 2.600501 10 H 4.946403 4.489468 4.611383 5.269372 3.153905 11 C 4.905352 4.835886 5.356193 5.578687 3.510052 12 H 4.702386 4.880926 5.451219 5.673225 3.788051 13 H 5.038805 4.904287 5.580861 5.460251 3.512591 14 H 5.956204 5.858112 6.295908 6.617948 4.502141 15 C 3.484930 2.528851 2.796348 2.754506 1.532647 16 H 3.807422 2.802800 2.624466 3.144103 2.163440 17 H 4.330094 3.485541 3.813224 3.746354 2.180925 18 H 3.746060 2.741962 3.101973 2.512675 2.172923 19 O 2.760024 2.444327 3.392442 2.659930 1.450341 20 O 2.535645 2.821911 3.846314 3.131666 2.376172 21 H 3.392793 3.659270 4.624653 4.044631 2.914989 6 7 8 9 10 6 C 0.000000 7 H 1.099452 0.000000 8 H 1.098349 1.762933 0.000000 9 C 1.494743 2.134902 2.136998 0.000000 10 H 2.230723 2.471718 3.078157 1.088273 0.000000 11 C 2.622930 3.480801 2.776519 1.494127 2.223565 12 H 2.814756 3.693338 2.519487 2.156154 3.082452 13 H 3.107349 4.088966 3.325529 2.167968 2.790494 14 H 3.513500 4.204361 3.712640 2.156897 2.469936 15 C 2.566483 2.819823 3.485383 3.086467 3.134768 16 H 2.802649 2.614102 3.788642 3.390254 3.215399 17 H 2.824545 3.226165 3.804216 2.773282 2.628698 18 H 3.518247 3.797474 4.310171 4.104755 4.185969 19 O 2.484635 3.394155 2.750421 3.041482 3.742650 20 O 2.916920 3.875772 2.588846 3.591592 4.537153 21 H 3.112290 4.172594 2.759420 3.390683 4.371940 11 12 13 14 15 11 C 0.000000 12 H 1.100011 0.000000 13 H 1.106027 1.773340 0.000000 14 H 1.096954 1.773700 1.764298 0.000000 15 C 4.139858 4.744748 4.012249 4.946147 0.000000 16 H 4.683992 5.297037 4.761808 5.393109 1.095917 17 H 3.664605 4.464627 3.430783 4.324641 1.094314 18 H 5.009034 5.575828 4.704452 5.848087 1.094846 19 O 3.339000 3.553882 2.932733 4.380170 2.313225 20 O 3.538249 3.292086 3.242955 4.617220 3.649889 21 H 2.949003 2.633083 2.560618 3.966611 4.080033 16 17 18 19 20 16 H 0.000000 17 H 1.777015 0.000000 18 H 1.777496 1.777553 0.000000 19 O 3.290834 2.546567 2.564008 0.000000 20 O 4.503183 3.941022 3.912633 1.460461 0.000000 21 H 4.963462 4.125195 4.452550 1.890064 0.974058 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 -1.912658 0.817819 1.512320 2 6 0 -2.069113 -0.014042 0.819532 3 1 0 -2.354786 -0.898918 1.400201 4 1 0 -2.897215 0.244404 0.150555 5 6 0 -0.801777 -0.297829 0.005740 6 6 0 0.400785 -0.604647 0.954030 7 1 0 0.093046 -1.458629 1.574357 8 1 0 0.503513 0.254951 1.629981 9 6 0 1.710963 -0.900513 0.298168 10 1 0 1.905273 -1.915419 -0.043224 11 6 0 2.675451 0.169794 -0.097587 12 1 0 2.706261 0.980398 0.645377 13 1 0 2.411348 0.630332 -1.067870 14 1 0 3.694684 -0.220771 -0.206812 15 6 0 -1.035781 -1.421989 -1.009402 16 1 0 -1.249368 -2.357828 -0.480611 17 1 0 -0.154585 -1.573908 -1.640224 18 1 0 -1.889048 -1.185108 -1.653227 19 8 0 -0.507734 0.825420 -0.863362 20 8 0 -0.333522 2.030890 -0.057484 21 1 0 0.590427 2.247563 -0.276938 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5168943 1.5971014 1.2789070 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 415.4135226304 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 = 415.3996676637 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.04D-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) = -386.794438904 A.U. after 16 cycles NFock= 16 Conv=0.31D-08 -V/T= 2.0069 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, 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 -- -19.30704 -19.30614 -10.35415 -10.29614 -10.28758 Alpha occ. eigenvalues -- -10.28542 -10.28016 -10.27365 -1.21261 -1.01774 Alpha occ. eigenvalues -- -0.90031 -0.85949 -0.79298 -0.78850 -0.68771 Alpha occ. eigenvalues -- -0.64717 -0.60116 -0.57709 -0.55614 -0.53514 Alpha occ. eigenvalues -- -0.52309 -0.50058 -0.49319 -0.47595 -0.47435 Alpha occ. eigenvalues -- -0.46770 -0.44877 -0.43522 -0.42555 -0.41860 Alpha occ. eigenvalues -- -0.38836 -0.35224 -0.26872 Alpha virt. eigenvalues -- 0.02906 0.03466 0.03670 0.04094 0.05162 Alpha virt. eigenvalues -- 0.05414 0.05604 0.05820 0.06292 0.07504 Alpha virt. eigenvalues -- 0.07700 0.08023 0.08823 0.09284 0.10553 Alpha virt. eigenvalues -- 0.10837 0.11318 0.11549 0.11886 0.12618 Alpha virt. eigenvalues -- 0.12889 0.13484 0.13687 0.14103 0.14516 Alpha virt. eigenvalues -- 0.15017 0.15373 0.15700 0.15772 0.16364 Alpha virt. eigenvalues -- 0.16610 0.17400 0.17676 0.18344 0.18936 Alpha virt. eigenvalues -- 0.19278 0.20433 0.21118 0.21825 0.22243 Alpha virt. eigenvalues -- 0.22780 0.23468 0.23626 0.24051 0.24957 Alpha virt. eigenvalues -- 0.25318 0.25697 0.26106 0.26572 0.27341 Alpha virt. eigenvalues -- 0.27878 0.28794 0.29051 0.29238 0.29897 Alpha virt. eigenvalues -- 0.30604 0.30940 0.31440 0.32115 0.32240 Alpha virt. eigenvalues -- 0.32648 0.32926 0.33624 0.34045 0.34495 Alpha virt. eigenvalues -- 0.35358 0.35595 0.36307 0.36804 0.36974 Alpha virt. eigenvalues -- 0.37328 0.38159 0.38532 0.39167 0.39370 Alpha virt. eigenvalues -- 0.39671 0.40263 0.40583 0.40693 0.41661 Alpha virt. eigenvalues -- 0.42069 0.42648 0.42776 0.43197 0.43440 Alpha virt. eigenvalues -- 0.43810 0.44076 0.44767 0.45305 0.45822 Alpha virt. eigenvalues -- 0.46016 0.46448 0.47226 0.47679 0.47905 Alpha virt. eigenvalues -- 0.48280 0.48802 0.49662 0.49747 0.50328 Alpha virt. eigenvalues -- 0.51258 0.51361 0.51754 0.52295 0.52396 Alpha virt. eigenvalues -- 0.53168 0.54157 0.54543 0.54787 0.55478 Alpha virt. eigenvalues -- 0.56033 0.56416 0.56794 0.57884 0.58205 Alpha virt. eigenvalues -- 0.58303 0.59012 0.59610 0.60017 0.60679 Alpha virt. eigenvalues -- 0.61263 0.61833 0.62416 0.62670 0.64038 Alpha virt. eigenvalues -- 0.64647 0.65116 0.65984 0.66625 0.66740 Alpha virt. eigenvalues -- 0.67669 0.68400 0.70806 0.70960 0.71539 Alpha virt. eigenvalues -- 0.72415 0.73017 0.73607 0.74524 0.75803 Alpha virt. eigenvalues -- 0.75961 0.76874 0.77263 0.78015 0.78157 Alpha virt. eigenvalues -- 0.78791 0.79220 0.79817 0.80663 0.80895 Alpha virt. eigenvalues -- 0.81442 0.82399 0.82872 0.83428 0.83898 Alpha virt. eigenvalues -- 0.84479 0.85130 0.85943 0.86780 0.87227 Alpha virt. eigenvalues -- 0.88210 0.88680 0.89126 0.89290 0.90357 Alpha virt. eigenvalues -- 0.90616 0.91492 0.92049 0.92892 0.93365 Alpha virt. eigenvalues -- 0.93947 0.94492 0.94777 0.95061 0.96382 Alpha virt. eigenvalues -- 0.96688 0.97058 0.97791 0.98357 0.98606 Alpha virt. eigenvalues -- 0.99313 0.99867 1.00278 1.01157 1.02042 Alpha virt. eigenvalues -- 1.02682 1.03210 1.03733 1.04735 1.05410 Alpha virt. eigenvalues -- 1.07010 1.07098 1.07557 1.08559 1.08957 Alpha virt. eigenvalues -- 1.09882 1.10952 1.11250 1.11658 1.12776 Alpha virt. eigenvalues -- 1.13309 1.13475 1.13693 1.14717 1.15103 Alpha virt. eigenvalues -- 1.15900 1.17155 1.17322 1.18619 1.18977 Alpha virt. eigenvalues -- 1.19433 1.19721 1.20089 1.21016 1.21714 Alpha virt. eigenvalues -- 1.22680 1.23153 1.24442 1.24585 1.26111 Alpha virt. eigenvalues -- 1.27031 1.27066 1.28899 1.28970 1.30103 Alpha virt. eigenvalues -- 1.30744 1.31406 1.32335 1.32361 1.33513 Alpha virt. eigenvalues -- 1.33735 1.35416 1.35718 1.37118 1.37831 Alpha virt. eigenvalues -- 1.39040 1.39332 1.39901 1.40957 1.41051 Alpha virt. eigenvalues -- 1.42903 1.43628 1.43992 1.45143 1.45885 Alpha virt. eigenvalues -- 1.46173 1.47257 1.48204 1.48400 1.49386 Alpha virt. eigenvalues -- 1.50289 1.51211 1.51790 1.52444 1.53458 Alpha virt. eigenvalues -- 1.53511 1.55146 1.55259 1.55903 1.57055 Alpha virt. eigenvalues -- 1.57271 1.57799 1.58246 1.59196 1.59411 Alpha virt. eigenvalues -- 1.60472 1.60834 1.61775 1.61916 1.63023 Alpha virt. eigenvalues -- 1.63952 1.64757 1.64925 1.65279 1.65982 Alpha virt. eigenvalues -- 1.66684 1.67495 1.68699 1.69488 1.69756 Alpha virt. eigenvalues -- 1.70597 1.71175 1.71766 1.72043 1.73774 Alpha virt. eigenvalues -- 1.74626 1.75326 1.76319 1.76491 1.77320 Alpha virt. eigenvalues -- 1.78147 1.78664 1.79541 1.80769 1.81477 Alpha virt. eigenvalues -- 1.81652 1.82750 1.83869 1.84787 1.85362 Alpha virt. eigenvalues -- 1.86362 1.87171 1.87679 1.88946 1.90920 Alpha virt. eigenvalues -- 1.91445 1.92227 1.93415 1.94909 1.95164 Alpha virt. eigenvalues -- 1.96511 1.96970 1.97938 1.98512 1.99209 Alpha virt. eigenvalues -- 1.99970 2.00492 2.02278 2.02878 2.03800 Alpha virt. eigenvalues -- 2.04252 2.05840 2.07060 2.07690 2.08570 Alpha virt. eigenvalues -- 2.09650 2.11302 2.11733 2.12111 2.13002 Alpha virt. eigenvalues -- 2.14436 2.14999 2.16281 2.16659 2.17879 Alpha virt. eigenvalues -- 2.18773 2.19734 2.20753 2.22427 2.22926 Alpha virt. eigenvalues -- 2.23510 2.25245 2.26898 2.29005 2.30133 Alpha virt. eigenvalues -- 2.31112 2.32345 2.33067 2.34130 2.35068 Alpha virt. eigenvalues -- 2.35599 2.37702 2.38347 2.40843 2.41624 Alpha virt. eigenvalues -- 2.43222 2.44475 2.46364 2.47881 2.50918 Alpha virt. eigenvalues -- 2.51432 2.52821 2.55534 2.58616 2.60026 Alpha virt. eigenvalues -- 2.60985 2.62339 2.66285 2.68046 2.69288 Alpha virt. eigenvalues -- 2.71379 2.72451 2.76823 2.77507 2.80214 Alpha virt. eigenvalues -- 2.83318 2.86840 2.90250 2.91525 2.93278 Alpha virt. eigenvalues -- 2.96511 2.98169 2.99909 3.03422 3.05173 Alpha virt. eigenvalues -- 3.06213 3.11628 3.12122 3.14577 3.16977 Alpha virt. eigenvalues -- 3.18430 3.20774 3.21734 3.22492 3.25003 Alpha virt. eigenvalues -- 3.27314 3.28595 3.28994 3.31531 3.33031 Alpha virt. eigenvalues -- 3.33562 3.36890 3.37717 3.38251 3.39367 Alpha virt. eigenvalues -- 3.41610 3.42803 3.43588 3.44234 3.45242 Alpha virt. eigenvalues -- 3.45856 3.47668 3.48155 3.49185 3.49835 Alpha virt. eigenvalues -- 3.52259 3.52742 3.53390 3.54514 3.55676 Alpha virt. eigenvalues -- 3.56605 3.57508 3.58521 3.59507 3.60667 Alpha virt. eigenvalues -- 3.62425 3.62653 3.63387 3.64034 3.65073 Alpha virt. eigenvalues -- 3.66853 3.67831 3.68712 3.70742 3.71514 Alpha virt. eigenvalues -- 3.72563 3.73936 3.74306 3.75647 3.76320 Alpha virt. eigenvalues -- 3.77677 3.78676 3.79163 3.81154 3.82033 Alpha virt. eigenvalues -- 3.84125 3.84890 3.86709 3.86940 3.88184 Alpha virt. eigenvalues -- 3.89104 3.89820 3.90739 3.91569 3.92985 Alpha virt. eigenvalues -- 3.95557 3.95849 3.97331 3.97985 3.98559 Alpha virt. eigenvalues -- 3.99980 4.01513 4.02416 4.03715 4.05353 Alpha virt. eigenvalues -- 4.06556 4.07465 4.07866 4.09244 4.11001 Alpha virt. eigenvalues -- 4.12085 4.13295 4.14570 4.15978 4.16495 Alpha virt. eigenvalues -- 4.17063 4.18843 4.20266 4.21035 4.22559 Alpha virt. eigenvalues -- 4.24943 4.26927 4.27691 4.28261 4.30611 Alpha virt. eigenvalues -- 4.31412 4.33301 4.34615 4.37760 4.37999 Alpha virt. eigenvalues -- 4.39130 4.40320 4.41976 4.44454 4.45806 Alpha virt. eigenvalues -- 4.46144 4.47223 4.48624 4.51900 4.52634 Alpha virt. eigenvalues -- 4.53034 4.55262 4.56285 4.58036 4.58577 Alpha virt. eigenvalues -- 4.59198 4.61552 4.62342 4.63062 4.63634 Alpha virt. eigenvalues -- 4.64803 4.66731 4.68322 4.70041 4.70374 Alpha virt. eigenvalues -- 4.72987 4.73300 4.74259 4.75621 4.77243 Alpha virt. eigenvalues -- 4.80476 4.80661 4.82214 4.83659 4.85534 Alpha virt. eigenvalues -- 4.86435 4.87061 4.91332 4.92084 4.93804 Alpha virt. eigenvalues -- 4.95598 4.96947 4.98640 4.99110 5.01438 Alpha virt. eigenvalues -- 5.02022 5.04267 5.04546 5.06384 5.08775 Alpha virt. eigenvalues -- 5.09894 5.10861 5.13274 5.14395 5.14543 Alpha virt. eigenvalues -- 5.16240 5.19450 5.19500 5.21197 5.21640 Alpha virt. eigenvalues -- 5.22572 5.25615 5.27085 5.27994 5.29036 Alpha virt. eigenvalues -- 5.30346 5.31930 5.33148 5.34282 5.35444 Alpha virt. eigenvalues -- 5.37895 5.38918 5.40311 5.41844 5.43679 Alpha virt. eigenvalues -- 5.47988 5.50786 5.52988 5.54970 5.55495 Alpha virt. eigenvalues -- 5.56427 5.58550 5.62264 5.64006 5.64670 Alpha virt. eigenvalues -- 5.74964 5.77948 5.81519 5.81814 5.83138 Alpha virt. eigenvalues -- 5.86883 5.89136 5.90024 5.93459 5.93961 Alpha virt. eigenvalues -- 5.95201 5.97450 6.02779 6.04784 6.04845 Alpha virt. eigenvalues -- 6.08389 6.11436 6.22216 6.32846 6.36831 Alpha virt. eigenvalues -- 6.38153 6.43257 6.49500 6.51638 6.57043 Alpha virt. eigenvalues -- 6.59717 6.60847 6.63340 6.64758 6.68514 Alpha virt. eigenvalues -- 6.73164 6.74917 6.78997 6.81723 6.86047 Alpha virt. eigenvalues -- 6.91977 6.92896 6.98518 7.00483 7.04458 Alpha virt. eigenvalues -- 7.13541 7.15877 7.21430 7.28266 7.41118 Alpha virt. eigenvalues -- 7.52372 7.60101 7.73666 7.86983 8.16762 Alpha virt. eigenvalues -- 8.38103 15.35079 15.54204 16.02708 16.93240 Alpha virt. eigenvalues -- 17.32734 17.78067 18.46933 19.56653 Beta occ. eigenvalues -- -19.30705 -19.30610 -10.35280 -10.28847 -10.28620 Beta occ. eigenvalues -- -10.28497 -10.28012 -10.27361 -1.21248 -1.01708 Beta occ. eigenvalues -- -0.89009 -0.84947 -0.79216 -0.78663 -0.67200 Beta occ. eigenvalues -- -0.63871 -0.59968 -0.57405 -0.55126 -0.53135 Beta occ. eigenvalues -- -0.51824 -0.49168 -0.48678 -0.47517 -0.47307 Beta occ. eigenvalues -- -0.46656 -0.44671 -0.43125 -0.42053 -0.41514 Beta occ. eigenvalues -- -0.38730 -0.34855 Beta virt. eigenvalues -- 0.01917 0.03189 0.03634 0.03821 0.04385 Beta virt. eigenvalues -- 0.05307 0.05664 0.05895 0.06014 0.06612 Beta virt. eigenvalues -- 0.07659 0.07864 0.08252 0.09023 0.09425 Beta virt. eigenvalues -- 0.10865 0.11338 0.11612 0.11683 0.12163 Beta virt. eigenvalues -- 0.12776 0.13014 0.13576 0.13865 0.14341 Beta virt. eigenvalues -- 0.14641 0.15186 0.15724 0.15929 0.16120 Beta virt. eigenvalues -- 0.16583 0.17084 0.17629 0.17778 0.18455 Beta virt. eigenvalues -- 0.19145 0.19476 0.20580 0.21256 0.21984 Beta virt. eigenvalues -- 0.22687 0.22908 0.23615 0.23836 0.24271 Beta virt. eigenvalues -- 0.25239 0.25587 0.25887 0.26434 0.26816 Beta virt. eigenvalues -- 0.27477 0.28073 0.28988 0.29339 0.29384 Beta virt. eigenvalues -- 0.30044 0.30741 0.31262 0.31620 0.32333 Beta virt. eigenvalues -- 0.32635 0.32840 0.33091 0.33884 0.34340 Beta virt. eigenvalues -- 0.34629 0.35486 0.35818 0.36378 0.36861 Beta virt. eigenvalues -- 0.37278 0.37485 0.38288 0.38582 0.39345 Beta virt. eigenvalues -- 0.39521 0.39808 0.40573 0.40687 0.40914 Beta virt. eigenvalues -- 0.41718 0.42144 0.42814 0.43036 0.43409 Beta virt. eigenvalues -- 0.43692 0.43954 0.44155 0.45016 0.45430 Beta virt. eigenvalues -- 0.45990 0.46207 0.46668 0.47601 0.47720 Beta virt. eigenvalues -- 0.48169 0.48555 0.48843 0.49711 0.49802 Beta virt. eigenvalues -- 0.50408 0.51371 0.51648 0.51840 0.52440 Beta virt. eigenvalues -- 0.52474 0.53201 0.54234 0.54698 0.54994 Beta virt. eigenvalues -- 0.55521 0.56099 0.56482 0.56990 0.57942 Beta virt. eigenvalues -- 0.58294 0.58447 0.59456 0.59688 0.60102 Beta virt. eigenvalues -- 0.60827 0.61336 0.62018 0.62484 0.62803 Beta virt. eigenvalues -- 0.64109 0.64795 0.65185 0.66081 0.66797 Beta virt. eigenvalues -- 0.67168 0.67706 0.68458 0.70931 0.71012 Beta virt. eigenvalues -- 0.71613 0.72614 0.72935 0.73609 0.74599 Beta virt. eigenvalues -- 0.75940 0.76048 0.76931 0.77328 0.78093 Beta virt. eigenvalues -- 0.78225 0.78858 0.79307 0.79842 0.80793 Beta virt. eigenvalues -- 0.80933 0.81559 0.82555 0.82924 0.83493 Beta virt. eigenvalues -- 0.83960 0.84548 0.85215 0.86049 0.86872 Beta virt. eigenvalues -- 0.87323 0.88257 0.88721 0.89255 0.89296 Beta virt. eigenvalues -- 0.90398 0.90699 0.91525 0.92061 0.92992 Beta virt. eigenvalues -- 0.93520 0.94059 0.94532 0.94793 0.95159 Beta virt. eigenvalues -- 0.96680 0.96782 0.97147 0.97844 0.98552 Beta virt. eigenvalues -- 0.98634 0.99420 0.99986 1.00373 1.01190 Beta virt. eigenvalues -- 1.02098 1.02775 1.03280 1.03795 1.04851 Beta virt. eigenvalues -- 1.05486 1.07030 1.07212 1.07670 1.08614 Beta virt. eigenvalues -- 1.09086 1.09938 1.11056 1.11319 1.11764 Beta virt. eigenvalues -- 1.12763 1.13412 1.13513 1.13825 1.14862 Beta virt. eigenvalues -- 1.15219 1.15930 1.17235 1.17425 1.18766 Beta virt. eigenvalues -- 1.19003 1.19491 1.19815 1.20166 1.21059 Beta virt. eigenvalues -- 1.21809 1.22822 1.23285 1.24500 1.24676 Beta virt. eigenvalues -- 1.26206 1.27054 1.27292 1.28958 1.29140 Beta virt. eigenvalues -- 1.30148 1.30749 1.31485 1.32365 1.32421 Beta virt. eigenvalues -- 1.33525 1.33805 1.35421 1.35841 1.37181 Beta virt. eigenvalues -- 1.37874 1.39078 1.39404 1.39955 1.41054 Beta virt. eigenvalues -- 1.41104 1.42938 1.43695 1.44049 1.45231 Beta virt. eigenvalues -- 1.46041 1.46239 1.47374 1.48306 1.48484 Beta virt. eigenvalues -- 1.49591 1.50473 1.51338 1.52003 1.52562 Beta virt. eigenvalues -- 1.53502 1.53707 1.55254 1.55391 1.56002 Beta virt. eigenvalues -- 1.57248 1.57521 1.58033 1.58332 1.59277 Beta virt. eigenvalues -- 1.59486 1.60554 1.61082 1.61840 1.61985 Beta virt. eigenvalues -- 1.63118 1.64104 1.64912 1.65104 1.65479 Beta virt. eigenvalues -- 1.66273 1.66809 1.67610 1.68775 1.69575 Beta virt. eigenvalues -- 1.70011 1.70732 1.71299 1.71796 1.72145 Beta virt. eigenvalues -- 1.73887 1.74656 1.75610 1.76483 1.76541 Beta virt. eigenvalues -- 1.77450 1.78434 1.78828 1.79691 1.80851 Beta virt. eigenvalues -- 1.81610 1.82025 1.83053 1.83960 1.84880 Beta virt. eigenvalues -- 1.85470 1.86449 1.87202 1.87770 1.89159 Beta virt. eigenvalues -- 1.91060 1.91507 1.92269 1.93574 1.95034 Beta virt. eigenvalues -- 1.95405 1.96734 1.97128 1.98198 1.98673 Beta virt. eigenvalues -- 1.99300 2.00219 2.00796 2.02499 2.03066 Beta virt. eigenvalues -- 2.03947 2.04284 2.06064 2.07125 2.07834 Beta virt. eigenvalues -- 2.08612 2.09732 2.11340 2.11898 2.12234 Beta virt. eigenvalues -- 2.13126 2.14724 2.15156 2.16422 2.16842 Beta virt. eigenvalues -- 2.18022 2.18911 2.19829 2.20919 2.22676 Beta virt. eigenvalues -- 2.23135 2.23569 2.25336 2.27161 2.29108 Beta virt. eigenvalues -- 2.30513 2.31350 2.32670 2.33131 2.34390 Beta virt. eigenvalues -- 2.35273 2.35851 2.37846 2.38621 2.40905 Beta virt. eigenvalues -- 2.41796 2.43400 2.44795 2.46771 2.48004 Beta virt. eigenvalues -- 2.51109 2.51527 2.52991 2.55605 2.58695 Beta virt. eigenvalues -- 2.60155 2.61032 2.62413 2.66413 2.68517 Beta virt. eigenvalues -- 2.69413 2.71500 2.72766 2.76882 2.77756 Beta virt. eigenvalues -- 2.80405 2.83483 2.86926 2.90642 2.91934 Beta virt. eigenvalues -- 2.93553 2.96593 2.98270 3.00360 3.03806 Beta virt. eigenvalues -- 3.05470 3.06329 3.11824 3.12761 3.16443 Beta virt. eigenvalues -- 3.17432 3.19142 3.21049 3.21895 3.23391 Beta virt. eigenvalues -- 3.25495 3.27828 3.29150 3.29404 3.31920 Beta virt. eigenvalues -- 3.33506 3.34515 3.37328 3.38356 3.38755 Beta virt. eigenvalues -- 3.39582 3.41968 3.43294 3.43683 3.44699 Beta virt. eigenvalues -- 3.45341 3.46412 3.47882 3.48886 3.49857 Beta virt. eigenvalues -- 3.50311 3.52497 3.53089 3.53930 3.54896 Beta virt. eigenvalues -- 3.55864 3.56811 3.57749 3.58902 3.59839 Beta virt. eigenvalues -- 3.60910 3.62600 3.62911 3.63556 3.64363 Beta virt. eigenvalues -- 3.65861 3.67421 3.68104 3.69632 3.71314 Beta virt. eigenvalues -- 3.72128 3.72902 3.74130 3.74619 3.76529 Beta virt. eigenvalues -- 3.76825 3.78093 3.78810 3.79661 3.81685 Beta virt. eigenvalues -- 3.82425 3.84500 3.84993 3.87436 3.87657 Beta virt. eigenvalues -- 3.88677 3.89570 3.90128 3.90891 3.91984 Beta virt. eigenvalues -- 3.93374 3.95884 3.96572 3.97526 3.98331 Beta virt. eigenvalues -- 3.98670 4.00354 4.01743 4.02774 4.04046 Beta virt. eigenvalues -- 4.05619 4.06780 4.07713 4.08366 4.09734 Beta virt. eigenvalues -- 4.11393 4.12384 4.13730 4.14883 4.16538 Beta virt. eigenvalues -- 4.16664 4.17562 4.19090 4.20646 4.21571 Beta virt. eigenvalues -- 4.22853 4.25253 4.27391 4.28062 4.28459 Beta virt. eigenvalues -- 4.30875 4.31948 4.33496 4.34980 4.37996 Beta virt. eigenvalues -- 4.38320 4.39431 4.40591 4.42446 4.44920 Beta virt. eigenvalues -- 4.46159 4.46344 4.47605 4.48954 4.52236 Beta virt. eigenvalues -- 4.52862 4.53370 4.55417 4.56562 4.58351 Beta virt. eigenvalues -- 4.58731 4.59412 4.61716 4.62749 4.63337 Beta virt. eigenvalues -- 4.63835 4.65202 4.66832 4.68660 4.70134 Beta virt. eigenvalues -- 4.70696 4.73231 4.73397 4.74443 4.75793 Beta virt. eigenvalues -- 4.77357 4.80627 4.80904 4.82360 4.83823 Beta virt. eigenvalues -- 4.85714 4.86651 4.87436 4.91547 4.92339 Beta virt. eigenvalues -- 4.94004 4.95823 4.97195 4.99025 4.99304 Beta virt. eigenvalues -- 5.01733 5.02418 5.04455 5.05409 5.06547 Beta virt. eigenvalues -- 5.08886 5.09978 5.11118 5.13330 5.14521 Beta virt. eigenvalues -- 5.14896 5.16613 5.19636 5.19793 5.21466 Beta virt. eigenvalues -- 5.21950 5.22815 5.25857 5.27360 5.28122 Beta virt. eigenvalues -- 5.29255 5.30493 5.32132 5.33313 5.34498 Beta virt. eigenvalues -- 5.35575 5.38093 5.39039 5.40637 5.41998 Beta virt. eigenvalues -- 5.43815 5.48079 5.51063 5.53415 5.55019 Beta virt. eigenvalues -- 5.55692 5.56702 5.58622 5.62383 5.64175 Beta virt. eigenvalues -- 5.64803 5.75394 5.78258 5.81628 5.81967 Beta virt. eigenvalues -- 5.83192 5.87098 5.89204 5.90289 5.93591 Beta virt. eigenvalues -- 5.94292 5.95273 5.97645 6.02904 6.04921 Beta virt. eigenvalues -- 6.05088 6.08639 6.11484 6.22260 6.32981 Beta virt. eigenvalues -- 6.37377 6.38240 6.43298 6.49521 6.51895 Beta virt. eigenvalues -- 6.57054 6.59758 6.60880 6.63413 6.64771 Beta virt. eigenvalues -- 6.68517 6.73183 6.74933 6.79026 6.81745 Beta virt. eigenvalues -- 6.86058 6.91983 6.92902 6.98527 7.00494 Beta virt. eigenvalues -- 7.04467 7.13549 7.15887 7.21434 7.28271 Beta virt. eigenvalues -- 7.41124 7.52382 7.60105 7.73671 7.86993 Beta virt. eigenvalues -- 8.16765 8.38108 15.35083 15.54305 16.04269 Beta virt. eigenvalues -- 16.93306 17.32937 17.78081 18.47071 19.56912 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.389628 0.468013 -0.005589 -0.004752 -0.079861 -0.029258 2 C 0.468013 6.813098 0.415797 0.451775 -0.432917 0.030456 3 H -0.005589 0.415797 0.404399 -0.012166 -0.005907 -0.021543 4 H -0.004752 0.451775 -0.012166 0.402591 -0.046189 0.010536 5 C -0.079861 -0.432917 -0.005907 -0.046189 5.924092 -0.124188 6 C -0.029258 0.030456 -0.021543 0.010536 -0.124188 6.028213 7 H 0.003879 -0.002106 -0.029620 0.007785 -0.057232 0.457936 8 H -0.035851 -0.125530 0.001726 -0.003077 -0.044775 0.476863 9 C 0.008831 0.010096 0.013658 -0.006629 0.240665 -0.460232 10 H -0.000566 -0.000657 0.000570 -0.000162 -0.038420 -0.030690 11 C -0.001850 0.006969 0.001516 0.001505 -0.009132 0.045557 12 H 0.000122 0.002016 0.000067 0.000200 -0.009286 -0.003352 13 H -0.000184 -0.001426 0.000107 0.000037 0.000077 -0.017494 14 H -0.000060 0.000969 0.000099 0.000086 -0.000036 0.016915 15 C 0.013974 -0.118297 -0.026731 -0.020991 -0.736775 -0.069050 16 H -0.001806 -0.017957 -0.004997 0.001945 -0.044730 -0.000989 17 H 0.002683 0.020419 0.005293 -0.003909 -0.071887 -0.060412 18 H -0.000734 -0.052683 -0.006336 -0.013252 -0.113020 0.011050 19 O 0.009040 -0.000065 -0.003034 -0.015739 -0.411103 0.087764 20 O -0.014601 0.023162 0.004991 0.005498 -0.090926 -0.060309 21 H 0.002586 0.000545 -0.001422 0.000994 0.003810 0.012729 7 8 9 10 11 12 1 H 0.003879 -0.035851 0.008831 -0.000566 -0.001850 0.000122 2 C -0.002106 -0.125530 0.010096 -0.000657 0.006969 0.002016 3 H -0.029620 0.001726 0.013658 0.000570 0.001516 0.000067 4 H 0.007785 -0.003077 -0.006629 -0.000162 0.001505 0.000200 5 C -0.057232 -0.044775 0.240665 -0.038420 -0.009132 -0.009286 6 C 0.457936 0.476863 -0.460232 -0.030690 0.045557 -0.003352 7 H 0.665204 -0.064720 -0.302252 -0.009131 0.009377 -0.000998 8 H -0.064720 0.608081 -0.139915 0.013744 0.009609 -0.005630 9 C -0.302252 -0.139915 7.327433 0.338745 -0.197229 0.043825 10 H -0.009131 0.013744 0.338745 0.497753 -0.044230 0.008405 11 C 0.009377 0.009609 -0.197229 -0.044230 5.767399 0.329003 12 H -0.000998 -0.005630 0.043825 0.008405 0.329003 0.354729 13 H -0.004209 0.002787 0.060861 0.004768 0.314857 0.008418 14 H 0.005465 -0.001412 -0.185306 -0.024644 0.534862 -0.024667 15 C 0.043242 0.018501 -0.049531 0.004176 0.001677 -0.000765 16 H 0.004419 0.008521 -0.021859 -0.001129 0.002430 -0.000125 17 H -0.011890 -0.006215 0.015163 0.002778 -0.002935 0.000123 18 H 0.004408 0.001569 0.004166 0.000176 -0.001919 -0.000128 19 O -0.018241 0.034605 0.015543 0.017199 -0.012100 0.004463 20 O 0.011547 -0.024756 -0.003558 -0.000571 0.014700 0.004880 21 H 0.004297 -0.008223 -0.011278 -0.000768 0.003654 0.000515 13 14 15 16 17 18 1 H -0.000184 -0.000060 0.013974 -0.001806 0.002683 -0.000734 2 C -0.001426 0.000969 -0.118297 -0.017957 0.020419 -0.052683 3 H 0.000107 0.000099 -0.026731 -0.004997 0.005293 -0.006336 4 H 0.000037 0.000086 -0.020991 0.001945 -0.003909 -0.013252 5 C 0.000077 -0.000036 -0.736775 -0.044730 -0.071887 -0.113020 6 C -0.017494 0.016915 -0.069050 -0.000989 -0.060412 0.011050 7 H -0.004209 0.005465 0.043242 0.004419 -0.011890 0.004408 8 H 0.002787 -0.001412 0.018501 0.008521 -0.006215 0.001569 9 C 0.060861 -0.185306 -0.049531 -0.021859 0.015163 0.004166 10 H 0.004768 -0.024644 0.004176 -0.001129 0.002778 0.000176 11 C 0.314857 0.534862 0.001677 0.002430 -0.002935 -0.001919 12 H 0.008418 -0.024667 -0.000765 -0.000125 0.000123 -0.000128 13 H 0.362485 -0.032576 -0.002596 0.000203 0.001136 -0.000694 14 H -0.032576 0.502553 0.001655 0.000185 -0.000722 0.000027 15 C -0.002596 0.001655 6.836945 0.420271 0.406818 0.497768 16 H 0.000203 0.000185 0.420271 0.375531 -0.010069 -0.006089 17 H 0.001136 -0.000722 0.406818 -0.010069 0.391206 -0.000779 18 H -0.000694 0.000027 0.497768 -0.006089 -0.000779 0.411211 19 O 0.014658 -0.007222 0.082051 -0.000274 0.021891 0.028878 20 O -0.001625 0.001080 0.009286 0.000908 -0.000587 -0.005281 21 H 0.000089 0.002094 0.008294 0.000559 -0.000193 0.000033 19 20 21 1 H 0.009040 -0.014601 0.002586 2 C -0.000065 0.023162 0.000545 3 H -0.003034 0.004991 -0.001422 4 H -0.015739 0.005498 0.000994 5 C -0.411103 -0.090926 0.003810 6 C 0.087764 -0.060309 0.012729 7 H -0.018241 0.011547 0.004297 8 H 0.034605 -0.024756 -0.008223 9 C 0.015543 -0.003558 -0.011278 10 H 0.017199 -0.000571 -0.000768 11 C -0.012100 0.014700 0.003654 12 H 0.004463 0.004880 0.000515 13 H 0.014658 -0.001625 0.000089 14 H -0.007222 0.001080 0.002094 15 C 0.082051 0.009286 0.008294 16 H -0.000274 0.000908 0.000559 17 H 0.021891 -0.000587 -0.000193 18 H 0.028878 -0.005281 0.000033 19 O 8.900506 -0.132761 0.009604 20 O -0.132761 8.453380 0.178349 21 H 0.009604 0.178349 0.602908 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000792 0.000667 -0.000834 0.000979 -0.004045 -0.000340 2 C 0.000667 0.018238 0.003188 -0.004116 -0.007295 -0.009291 3 H -0.000834 0.003188 -0.001382 0.002723 -0.004476 -0.002497 4 H 0.000979 -0.004116 0.002723 -0.007832 0.007265 0.000263 5 C -0.004045 -0.007295 -0.004476 0.007265 0.075874 0.025024 6 C -0.000340 -0.009291 -0.002497 0.000263 0.025024 0.031808 7 H 0.001591 -0.000817 0.001640 -0.001372 0.004819 0.021432 8 H -0.000825 -0.000737 -0.001065 0.000724 0.000469 0.022524 9 C 0.000282 0.006103 0.002281 -0.000075 -0.067568 -0.198995 10 H -0.000076 -0.000437 0.000036 -0.000065 -0.002577 0.015800 11 C -0.000069 -0.001413 -0.000261 -0.000064 0.002050 0.053031 12 H 0.000001 0.000201 0.000044 -0.000001 0.000134 0.000585 13 H -0.000018 0.000625 0.000067 0.000023 -0.000283 -0.012433 14 H 0.000026 -0.000273 -0.000053 -0.000017 0.000268 0.011884 15 C 0.000394 0.002743 -0.000085 0.000336 -0.012440 0.007154 16 H 0.000185 0.000261 0.000312 -0.000699 -0.002518 0.000356 17 H 0.000161 0.001041 0.000656 -0.000598 0.001222 -0.007035 18 H -0.000370 -0.001723 -0.001333 0.002321 0.002453 0.004034 19 O -0.000186 0.001619 -0.000358 0.000342 -0.005777 0.004352 20 O 0.000306 -0.000486 0.000017 -0.000243 -0.000091 -0.000504 21 H 0.000141 -0.000193 -0.000004 -0.000088 -0.000101 0.000846 7 8 9 10 11 12 1 H 0.001591 -0.000825 0.000282 -0.000076 -0.000069 0.000001 2 C -0.000817 -0.000737 0.006103 -0.000437 -0.001413 0.000201 3 H 0.001640 -0.001065 0.002281 0.000036 -0.000261 0.000044 4 H -0.001372 0.000724 -0.000075 -0.000065 -0.000064 -0.000001 5 C 0.004819 0.000469 -0.067568 -0.002577 0.002050 0.000134 6 C 0.021432 0.022524 -0.198995 0.015800 0.053031 0.000585 7 H -0.003289 0.003340 -0.012929 0.002832 0.006001 -0.000006 8 H 0.003340 0.014417 -0.031784 0.001546 0.001912 -0.000987 9 C -0.012929 -0.031784 1.562875 -0.041819 -0.136664 -0.004467 10 H 0.002832 0.001546 -0.041819 -0.077580 0.004468 -0.001379 11 C 0.006001 0.001912 -0.136664 0.004468 -0.009519 0.005503 12 H -0.000006 -0.000987 -0.004467 -0.001379 0.005503 0.004833 13 H -0.000515 0.000337 0.002160 -0.000394 0.006748 0.000348 14 H 0.000201 -0.000214 -0.024052 0.002080 0.019533 0.002837 15 C 0.000172 -0.000355 0.004105 0.000621 -0.000191 -0.000145 16 H -0.001063 0.000204 -0.001232 0.000487 0.000102 -0.000015 17 H -0.001209 -0.000676 0.000416 -0.001606 -0.000601 0.000165 18 H 0.001923 0.000166 0.001191 -0.000397 0.000006 -0.000056 19 O 0.002225 -0.001129 -0.000760 -0.000556 0.000416 -0.000105 20 O -0.000135 -0.000989 0.002260 0.000094 -0.001045 -0.000030 21 H -0.000080 0.000018 -0.000516 0.000045 0.000419 -0.000159 13 14 15 16 17 18 1 H -0.000018 0.000026 0.000394 0.000185 0.000161 -0.000370 2 C 0.000625 -0.000273 0.002743 0.000261 0.001041 -0.001723 3 H 0.000067 -0.000053 -0.000085 0.000312 0.000656 -0.001333 4 H 0.000023 -0.000017 0.000336 -0.000699 -0.000598 0.002321 5 C -0.000283 0.000268 -0.012440 -0.002518 0.001222 0.002453 6 C -0.012433 0.011884 0.007154 0.000356 -0.007035 0.004034 7 H -0.000515 0.000201 0.000172 -0.001063 -0.001209 0.001923 8 H 0.000337 -0.000214 -0.000355 0.000204 -0.000676 0.000166 9 C 0.002160 -0.024052 0.004105 -0.001232 0.000416 0.001191 10 H -0.000394 0.002080 0.000621 0.000487 -0.001606 -0.000397 11 C 0.006748 0.019533 -0.000191 0.000102 -0.000601 0.000006 12 H 0.000348 0.002837 -0.000145 -0.000015 0.000165 -0.000056 13 H 0.052768 -0.008017 0.000020 -0.000074 0.000741 -0.000140 14 H -0.008017 0.012521 -0.000232 0.000062 -0.000342 0.000070 15 C 0.000020 -0.000232 0.019504 0.001581 -0.001711 -0.004444 16 H -0.000074 0.000062 0.001581 -0.000049 -0.000154 0.001097 17 H 0.000741 -0.000342 -0.001711 -0.000154 0.001490 -0.003653 18 H -0.000140 0.000070 -0.004444 0.001097 -0.003653 0.000431 19 O -0.000044 0.000551 -0.001140 0.000249 0.000493 -0.001063 20 O -0.000121 -0.000109 0.000467 0.000001 -0.000169 0.000231 21 H -0.000025 -0.000054 0.000228 0.000010 -0.000069 0.000071 19 20 21 1 H -0.000186 0.000306 0.000141 2 C 0.001619 -0.000486 -0.000193 3 H -0.000358 0.000017 -0.000004 4 H 0.000342 -0.000243 -0.000088 5 C -0.005777 -0.000091 -0.000101 6 C 0.004352 -0.000504 0.000846 7 H 0.002225 -0.000135 -0.000080 8 H -0.001129 -0.000989 0.000018 9 C -0.000760 0.002260 -0.000516 10 H -0.000556 0.000094 0.000045 11 C 0.000416 -0.001045 0.000419 12 H -0.000105 -0.000030 -0.000159 13 H -0.000044 -0.000121 -0.000025 14 H 0.000551 -0.000109 -0.000054 15 C -0.001140 0.000467 0.000228 16 H 0.000249 0.000001 0.000010 17 H 0.000493 -0.000169 -0.000069 18 H -0.001063 0.000231 0.000071 19 O -0.001662 -0.000644 0.000615 20 O -0.000644 0.002871 0.000237 21 H 0.000615 0.000237 -0.000958 Mulliken charges and spin densities: 1 2 1 H 0.276356 -0.001241 2 C -1.491676 0.007904 3 H 0.269121 -0.001383 4 H 0.243915 -0.000193 5 C 2.147741 0.012410 6 C -0.300500 -0.032003 7 H 0.282840 0.024760 8 H 0.284098 0.006897 9 C -0.701196 1.060812 10 H 0.262654 -0.098875 11 C -0.773720 -0.049638 12 H 0.288185 0.007302 13 H 0.290319 0.041774 14 H 0.210654 0.016670 15 C -1.319923 0.016583 16 H 0.295053 -0.000897 17 H 0.302090 -0.011435 18 H 0.241630 0.000814 19 O -0.625666 -0.002561 20 O -0.372802 0.001917 21 H 0.190825 0.000382 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.702284 0.005087 5 C 2.147741 0.012410 6 C 0.266438 -0.000346 9 C -0.438541 0.961937 11 C 0.015438 0.016107 15 C -0.481149 0.005066 19 O -0.625666 -0.002561 20 O -0.181977 0.002300 Electronic spatial extent (au): = 1094.4588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9727 Y= -1.0531 Z= 0.5087 Tot= 1.5212 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3576 YY= -50.4561 ZZ= -52.5622 XY= 4.4685 XZ= -1.5404 YZ= 0.8718 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4344 YY= 0.3358 ZZ= -1.7702 XY= 4.4685 XZ= -1.5404 YZ= 0.8718 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5451 YYY= 11.2954 ZZZ= -3.3564 XYY= 6.9604 XXY= 4.6772 XXZ= -4.6236 XZZ= -2.4388 YZZ= 3.5075 YYZ= -0.9880 XYZ= 0.2849 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -803.2134 YYYY= -402.4320 ZZZZ= -243.0271 XXXY= -5.9661 XXXZ= 0.0135 YYYX= 19.1600 YYYZ= -6.4302 ZZZX= -0.9545 ZZZY= 0.1475 XXYY= -203.9167 XXZZ= -179.0591 YYZZ= -109.1123 XXYZ= 3.0334 YYXZ= -6.2620 ZZXY= 3.7687 N-N= 4.153996676637D+02 E-N=-1.733169971008D+03 KE= 3.841605367659D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00005 0.20258 0.07229 0.06757 2 C(13) -0.00060 -0.67487 -0.24081 -0.22511 3 H(1) -0.00006 -0.28505 -0.10171 -0.09508 4 H(1) 0.00062 2.77956 0.99182 0.92716 5 C(13) 0.05623 63.21330 22.55608 21.08569 6 C(13) -0.02791 -31.37326 -11.19476 -10.46499 7 H(1) 0.00779 34.81853 12.42412 11.61421 8 H(1) 0.00583 26.06423 9.30036 8.69409 9 C(13) 0.03995 44.91079 16.02529 14.98063 10 H(1) -0.01345 -60.11063 -21.44897 -20.05075 11 C(13) -0.02762 -31.05344 -11.08064 -10.35831 12 H(1) 0.00835 37.33565 13.32229 12.45383 13 H(1) 0.02913 130.19069 46.45527 43.42694 14 H(1) 0.00607 27.13887 9.68382 9.05255 15 C(13) 0.00056 0.63465 0.22646 0.21170 16 H(1) 0.00007 0.31989 0.11415 0.10670 17 H(1) 0.00006 0.26826 0.09572 0.08948 18 H(1) -0.00008 -0.35561 -0.12689 -0.11862 19 O(17) 0.00087 -0.52546 -0.18750 -0.17527 20 O(17) 0.00027 -0.16668 -0.05947 -0.05560 21 H(1) -0.00001 -0.04909 -0.01752 -0.01637 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002121 -0.001063 -0.001058 2 Atom 0.008040 -0.005336 -0.002704 3 Atom 0.003473 -0.002118 -0.001355 4 Atom 0.003001 -0.001834 -0.001167 5 Atom 0.049301 -0.039844 -0.009457 6 Atom 0.011639 -0.007578 -0.004061 7 Atom 0.008944 -0.008285 -0.000659 8 Atom 0.001436 -0.001164 -0.000272 9 Atom -0.218551 -0.511324 0.729876 10 Atom -0.053282 0.054472 -0.001190 11 Atom -0.002942 0.001489 0.001453 12 Atom -0.002824 0.011939 -0.009115 13 Atom -0.004847 0.003501 0.001346 14 Atom 0.011821 -0.006175 -0.005646 15 Atom 0.009263 -0.007153 -0.002110 16 Atom 0.003532 -0.000399 -0.003133 17 Atom 0.004578 -0.006437 0.001860 18 Atom 0.002713 -0.002528 -0.000185 19 Atom 0.005029 0.001569 -0.006598 20 Atom -0.002706 -0.002147 0.004854 21 Atom -0.001576 0.004785 -0.003209 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002353 -0.001724 0.001386 2 Atom -0.002348 -0.005895 0.000962 3 Atom 0.000128 -0.001932 -0.000582 4 Atom -0.001352 0.000067 -0.000145 5 Atom -0.026770 0.057312 -0.014454 6 Atom -0.006067 -0.006243 0.000516 7 Atom 0.004973 -0.011661 -0.002471 8 Atom -0.009131 -0.009543 0.006935 9 Atom -0.119418 0.660629 -0.228547 10 Atom -0.029988 0.022053 0.031674 11 Atom 0.008943 0.001774 -0.011126 12 Atom 0.009355 0.001285 0.002111 13 Atom 0.006729 -0.003694 -0.010646 14 Atom 0.008168 -0.006636 -0.001830 15 Atom 0.000598 0.000428 0.002550 16 Atom 0.004087 0.001621 0.001033 17 Atom 0.003723 0.008388 0.004393 18 Atom 0.000472 0.002887 0.000802 19 Atom -0.012975 0.005436 -0.004786 20 Atom -0.002386 0.003066 0.002082 21 Atom -0.002790 -0.000012 -0.000995 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0026 -1.365 -0.487 -0.455 0.2348 0.8335 -0.5002 1 H(1) Bbb -0.0017 -0.909 -0.324 -0.303 0.5439 0.3138 0.7783 Bcc 0.0043 2.274 0.811 0.758 0.8056 -0.4548 -0.3796 Baa -0.0057 -0.770 -0.275 -0.257 0.2007 0.9764 0.0802 2 C(13) Bbb -0.0053 -0.711 -0.254 -0.237 0.3770 -0.1526 0.9136 Bcc 0.0110 1.481 0.528 0.494 0.9042 -0.1531 -0.3987 Baa -0.0026 -1.383 -0.493 -0.461 0.1897 0.7407 0.6445 3 H(1) Bbb -0.0016 -0.840 -0.300 -0.280 0.2800 -0.6700 0.6875 Bcc 0.0042 2.223 0.793 0.742 0.9411 0.0501 -0.3345 Baa -0.0022 -1.174 -0.419 -0.392 0.2482 0.9614 0.1190 4 H(1) Bbb -0.0012 -0.616 -0.220 -0.205 -0.0516 -0.1096 0.9926 Bcc 0.0034 1.790 0.639 0.597 0.9673 -0.2526 0.0224 Baa -0.0477 -6.396 -2.282 -2.134 0.4037 0.8725 -0.2754 5 C(13) Bbb -0.0437 -5.863 -2.092 -1.956 -0.3791 0.4335 0.8176 Bcc 0.0914 12.260 4.375 4.089 0.8327 -0.2256 0.5057 Baa -0.0097 -1.304 -0.465 -0.435 0.3397 0.8935 0.2936 6 C(13) Bbb -0.0056 -0.755 -0.269 -0.252 0.1969 -0.3728 0.9068 Bcc 0.0153 2.059 0.735 0.687 0.9197 -0.2503 -0.3025 Baa -0.0098 -5.233 -1.867 -1.745 -0.4071 0.8680 -0.2844 7 H(1) Bbb -0.0081 -4.324 -1.543 -1.442 0.4101 0.4519 0.7922 Bcc 0.0179 9.557 3.410 3.188 0.8162 0.2059 -0.5399 Baa -0.0096 -5.119 -1.827 -1.708 0.7667 0.4762 0.4306 8 H(1) Bbb -0.0077 -4.088 -1.459 -1.364 0.0384 -0.7035 0.7097 Bcc 0.0173 9.207 3.285 3.071 0.6409 -0.5276 -0.5576 Baa -0.5582 -74.899 -26.726 -24.984 0.8685 0.3039 -0.3915 9 C(13) Bbb -0.5517 -74.037 -26.418 -24.696 -0.2055 0.9397 0.2735 Bcc 1.1099 148.936 53.144 49.680 0.4510 -0.1571 0.8786 Baa -0.0737 -39.331 -14.034 -13.119 0.8680 0.3007 -0.3953 10 H(1) Bbb 0.0020 1.050 0.375 0.350 0.4705 -0.2430 0.8483 Bcc 0.0717 38.281 13.660 12.769 -0.1590 0.9222 0.3524 Baa -0.0149 -1.996 -0.712 -0.666 -0.5642 0.6524 0.5059 11 C(13) Bbb 0.0005 0.073 0.026 0.024 0.7606 0.1724 0.6259 Bcc 0.0143 1.923 0.686 0.641 0.3212 0.7380 -0.5935 Baa -0.0094 -5.003 -1.785 -1.669 -0.1448 -0.0344 0.9889 12 H(1) Bbb -0.0073 -3.912 -1.396 -1.305 0.8887 -0.4440 0.1147 Bcc 0.0167 8.915 3.181 2.974 0.4351 0.8954 0.0948 Baa -0.0096 -5.136 -1.833 -1.713 -0.5942 0.6680 0.4481 13 H(1) Bbb -0.0062 -3.314 -1.183 -1.106 0.7283 0.2104 0.6522 Bcc 0.0158 8.450 3.015 2.819 0.3414 0.7139 -0.6114 Baa -0.0096 -5.102 -1.821 -1.702 -0.4233 0.8470 -0.3215 14 H(1) Bbb -0.0075 -3.992 -1.424 -1.332 0.1363 0.4104 0.9016 Bcc 0.0170 9.094 3.245 3.034 0.8957 0.3379 -0.2892 Baa -0.0082 -1.104 -0.394 -0.368 -0.0222 0.9233 -0.3834 15 C(13) Bbb -0.0011 -0.145 -0.052 -0.048 -0.0602 0.3816 0.9224 Bcc 0.0093 1.249 0.446 0.417 0.9979 0.0435 0.0471 Baa -0.0035 -1.877 -0.670 -0.626 -0.1550 -0.1216 0.9804 16 H(1) Bbb -0.0030 -1.583 -0.565 -0.528 -0.5358 0.8441 0.0200 Bcc 0.0065 3.460 1.235 1.154 0.8300 0.5221 0.1960 Baa -0.0083 -4.446 -1.586 -1.483 -0.0166 0.9231 -0.3842 17 H(1) Bbb -0.0050 -2.678 -0.956 -0.893 0.6909 -0.2672 -0.6718 Bcc 0.0134 7.124 2.542 2.376 0.7228 0.2766 0.6333 Baa -0.0028 -1.514 -0.540 -0.505 0.1481 0.8903 -0.4305 18 H(1) Bbb -0.0018 -0.935 -0.334 -0.312 -0.5199 0.4404 0.7320 Bcc 0.0046 2.449 0.874 0.817 0.8413 0.1154 0.5281 Baa -0.0098 0.708 0.253 0.236 0.6551 0.7554 0.0171 19 O(17) Bbb -0.0087 0.629 0.224 0.210 -0.2204 0.1694 0.9606 Bcc 0.0185 -1.337 -0.477 -0.446 0.7227 -0.6330 0.2774 Baa -0.0061 0.439 0.157 0.146 0.7246 0.6105 -0.3198 20 O(17) Bbb -0.0001 0.004 0.001 0.001 -0.6269 0.7766 0.0621 Bcc 0.0061 -0.443 -0.158 -0.148 0.2863 0.1554 0.9455 Baa -0.0035 -1.846 -0.659 -0.616 0.3392 0.2250 0.9134 21 H(1) Bbb -0.0025 -1.318 -0.470 -0.440 0.8746 0.2823 -0.3943 Bcc 0.0059 3.164 1.129 1.055 -0.3465 0.9326 -0.1011 --------------------------------------------------------------------------------- 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 0.000089244 -0.002839237 -0.002412586 2 6 0.000922606 -0.000449788 -0.000531347 3 1 0.001532421 0.002793273 -0.002269270 4 1 0.003238519 -0.001013892 0.001944806 5 6 0.001814765 0.003425255 -0.003111267 6 6 -0.000808584 0.000330060 -0.000764665 7 1 0.000963072 0.002873535 -0.002562482 8 1 -0.000299000 -0.002397827 -0.002525120 9 6 -0.001350598 0.001304209 -0.001529694 10 1 -0.000981048 0.003688499 0.001248907 11 6 -0.000413782 0.000064238 0.000293829 12 1 -0.000917048 -0.002986505 -0.002488317 13 1 -0.000120693 -0.002049902 0.003734676 14 1 -0.004138407 0.001118830 0.000499869 15 6 0.000174602 0.000428362 0.001478924 16 1 0.000891018 0.003546697 -0.001370592 17 1 -0.002409946 0.000891554 0.002437236 18 1 0.002873845 -0.000354956 0.002518929 19 8 0.000692817 0.007192634 0.014139755 20 8 0.008822871 -0.012042582 -0.011667477 21 1 -0.010576676 -0.003522456 0.002935884 ------------------------------------------------------------------- Cartesian Forces: Max 0.014139755 RMS 0.003911327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017875386 RMS 0.003354650 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 0.00334 0.00334 0.00495 0.00835 Eigenvalues --- 0.00844 0.00878 0.01026 0.03737 0.04128 Eigenvalues --- 0.05440 0.05531 0.05550 0.05637 0.05682 Eigenvalues --- 0.05698 0.06915 0.07120 0.07123 0.09898 Eigenvalues --- 0.13234 0.15812 0.15822 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16853 0.22033 Eigenvalues --- 0.22033 0.25000 0.26663 0.29180 0.29183 Eigenvalues --- 0.32935 0.33001 0.33024 0.33681 0.33743 Eigenvalues --- 0.33865 0.34021 0.34099 0.34138 0.34187 Eigenvalues --- 0.34259 0.34319 0.34376 0.35013 0.36907 Eigenvalues --- 0.38200 0.52556 RFO step: Lambda=-3.86739200D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08779559 RMS(Int)= 0.00414974 Iteration 2 RMS(Cart)= 0.00443965 RMS(Int)= 0.00005218 Iteration 3 RMS(Cart)= 0.00001431 RMS(Int)= 0.00005154 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06701 -0.00368 0.00000 -0.01057 -0.01057 2.05643 R2 2.07164 -0.00386 0.00000 -0.01118 -0.01118 2.06045 R3 2.07016 -0.00387 0.00000 -0.01121 -0.01121 2.05895 R4 2.89624 -0.00680 0.00000 -0.02299 -0.02299 2.87325 R5 2.95157 -0.00908 0.00000 -0.03355 -0.03355 2.91802 R6 2.89628 -0.00690 0.00000 -0.02332 -0.02332 2.87296 R7 2.74075 -0.00994 0.00000 -0.02576 -0.02576 2.71499 R8 2.07766 -0.00395 0.00000 -0.01157 -0.01157 2.06610 R9 2.07558 -0.00346 0.00000 -0.01010 -0.01010 2.06548 R10 2.82466 -0.00794 0.00000 -0.02384 -0.02384 2.80082 R11 2.05654 -0.00401 0.00000 -0.01132 -0.01132 2.04522 R12 2.82349 -0.00691 0.00000 -0.02069 -0.02069 2.80280 R13 2.07872 -0.00391 0.00000 -0.01147 -0.01147 2.06725 R14 2.09009 -0.00410 0.00000 -0.01228 -0.01228 2.07781 R15 2.07294 -0.00429 0.00000 -0.01248 -0.01248 2.06046 R16 2.07098 -0.00386 0.00000 -0.01119 -0.01119 2.05979 R17 2.06795 -0.00347 0.00000 -0.01000 -0.01000 2.05796 R18 2.06896 -0.00380 0.00000 -0.01096 -0.01096 2.05800 R19 2.75987 -0.01788 0.00000 -0.04793 -0.04793 2.71194 R20 1.84070 -0.01148 0.00000 -0.02168 -0.02168 1.81902 A1 1.89195 0.00061 0.00000 0.00301 0.00300 1.89494 A2 1.89176 0.00064 0.00000 0.00465 0.00465 1.89641 A3 1.93783 -0.00060 0.00000 -0.00362 -0.00363 1.93420 A4 1.89326 0.00060 0.00000 0.00364 0.00363 1.89689 A5 1.92546 -0.00073 0.00000 -0.00486 -0.00487 1.92059 A6 1.92251 -0.00046 0.00000 -0.00241 -0.00241 1.92010 A7 1.92907 0.00015 0.00000 -0.00063 -0.00061 1.92846 A8 1.94041 -0.00007 0.00000 0.00367 0.00364 1.94405 A9 1.92030 0.00071 0.00000 0.00822 0.00819 1.92848 A10 1.95585 -0.00008 0.00000 -0.00279 -0.00278 1.95306 A11 1.93891 -0.00116 0.00000 -0.01300 -0.01299 1.92592 A12 1.77431 0.00047 0.00000 0.00499 0.00493 1.77923 A13 1.85421 0.00156 0.00000 0.01042 0.01052 1.86472 A14 1.86703 0.00098 0.00000 -0.00278 -0.00298 1.86405 A15 2.03459 -0.00481 0.00000 -0.02398 -0.02406 2.01053 A16 1.86172 -0.00030 0.00000 0.00799 0.00797 1.86970 A17 1.91682 0.00167 0.00000 0.01235 0.01243 1.92926 A18 1.92087 0.00120 0.00000 -0.00142 -0.00166 1.91921 A19 2.07002 0.00152 0.00000 0.00469 0.00452 2.07453 A20 2.14152 -0.00354 0.00000 -0.01688 -0.01705 2.12447 A21 2.05975 0.00193 0.00000 0.00726 0.00708 2.06683 A22 1.94664 -0.00069 0.00000 -0.00469 -0.00472 1.94192 A23 1.95681 -0.00142 0.00000 -0.00980 -0.00983 1.94699 A24 1.95100 0.00000 0.00000 0.00162 0.00162 1.95262 A25 1.86750 0.00060 0.00000 0.00063 0.00057 1.86807 A26 1.87926 0.00076 0.00000 0.00674 0.00675 1.88601 A27 1.85748 0.00092 0.00000 0.00653 0.00654 1.86401 A28 1.91400 -0.00056 0.00000 -0.00362 -0.00363 1.91037 A29 1.93981 -0.00077 0.00000 -0.00494 -0.00495 1.93486 A30 1.92814 -0.00048 0.00000 -0.00248 -0.00248 1.92566 A31 1.89287 0.00059 0.00000 0.00274 0.00273 1.89560 A32 1.89295 0.00058 0.00000 0.00402 0.00402 1.89696 A33 1.89507 0.00070 0.00000 0.00466 0.00465 1.89972 A34 1.91004 -0.00334 0.00000 -0.01317 -0.01317 1.89688 A35 1.74410 -0.00107 0.00000 -0.00650 -0.00650 1.73760 D1 1.00161 -0.00037 0.00000 -0.00728 -0.00728 0.99433 D2 -3.09796 -0.00042 0.00000 -0.00868 -0.00868 -3.10664 D3 -1.14612 0.00051 0.00000 0.00398 0.00399 -1.14213 D4 -1.09625 -0.00026 0.00000 -0.00548 -0.00549 -1.10174 D5 1.08737 -0.00031 0.00000 -0.00688 -0.00689 1.08048 D6 3.03921 0.00061 0.00000 0.00577 0.00578 3.04499 D7 3.09730 -0.00026 0.00000 -0.00538 -0.00539 3.09191 D8 -1.00226 -0.00030 0.00000 -0.00678 -0.00679 -1.00905 D9 0.94958 0.00062 0.00000 0.00587 0.00588 0.95546 D10 1.00071 0.00032 0.00000 0.03238 0.03238 1.03309 D11 -0.98297 -0.00050 0.00000 0.01972 0.01976 -0.96321 D12 -3.14046 0.00049 0.00000 0.04060 0.04053 -3.09993 D13 -1.17413 0.00036 0.00000 0.03010 0.03013 -1.14400 D14 3.12537 -0.00046 0.00000 0.01745 0.01750 -3.14031 D15 0.96789 0.00054 0.00000 0.03832 0.03828 1.00617 D16 3.13758 0.00053 0.00000 0.03346 0.03347 -3.11214 D17 1.15389 -0.00029 0.00000 0.02081 0.02085 1.17474 D18 -1.00359 0.00071 0.00000 0.04168 0.04162 -0.96197 D19 -1.12222 0.00026 0.00000 0.00465 0.00466 -1.11757 D20 3.06819 0.00039 0.00000 0.00673 0.00673 3.07492 D21 0.96332 0.00033 0.00000 0.00579 0.00579 0.96911 D22 1.04631 0.00034 0.00000 0.00452 0.00453 1.05084 D23 -1.04646 0.00047 0.00000 0.00660 0.00660 -1.03986 D24 3.13185 0.00041 0.00000 0.00566 0.00567 3.13752 D25 3.11789 -0.00078 0.00000 -0.00912 -0.00913 3.10876 D26 1.02512 -0.00065 0.00000 -0.00704 -0.00705 1.01806 D27 -1.07976 -0.00071 0.00000 -0.00798 -0.00799 -1.08775 D28 1.02338 0.00050 0.00000 0.04413 0.04409 1.06748 D29 -1.11855 0.00061 0.00000 0.04808 0.04809 -1.07046 D30 3.08100 0.00096 0.00000 0.05444 0.05447 3.13546 D31 -1.46367 -0.00048 0.00000 -0.01643 -0.01639 -1.48006 D32 1.50937 -0.00091 0.00000 -0.05022 -0.05014 1.45923 D33 0.64545 -0.00053 0.00000 -0.00996 -0.01001 0.63544 D34 -2.66470 -0.00097 0.00000 -0.04374 -0.04376 -2.70846 D35 2.69000 0.00080 0.00000 0.00629 0.00625 2.69625 D36 -0.62015 0.00037 0.00000 -0.02749 -0.02750 -0.64765 D37 0.66501 -0.00015 0.00000 0.01217 0.01220 0.67721 D38 -1.42897 0.00054 0.00000 0.02140 0.02139 -1.40758 D39 2.77004 0.00033 0.00000 0.01866 0.01867 2.78871 D40 -2.64420 -0.00062 0.00000 -0.02164 -0.02162 -2.66582 D41 1.54501 0.00007 0.00000 -0.01241 -0.01244 1.53257 D42 -0.53917 -0.00013 0.00000 -0.01515 -0.01515 -0.55432 D43 2.06698 -0.00164 0.00000 -0.18656 -0.18656 1.88042 Item Value Threshold Converged? Maximum Force 0.017875 0.000450 NO RMS Force 0.003355 0.000300 NO Maximum Displacement 0.438219 0.001800 NO RMS Displacement 0.087444 0.001200 NO Predicted change in Energy=-2.066983D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.881199 0.836220 1.481238 2 6 0 -2.048680 0.007484 0.796136 3 1 0 -2.351690 -0.865598 1.374724 4 1 0 -2.858092 0.274489 0.117401 5 6 0 -0.787734 -0.303386 0.005460 6 6 0 0.385860 -0.614081 0.959685 7 1 0 0.082711 -1.472088 1.565737 8 1 0 0.478654 0.240295 1.635033 9 6 0 1.684883 -0.878606 0.296908 10 1 0 1.897120 -1.879518 -0.055893 11 6 0 2.585834 0.222996 -0.120913 12 1 0 2.593719 1.030568 0.616973 13 1 0 2.268740 0.663521 -1.077133 14 1 0 3.611650 -0.120583 -0.256991 15 6 0 -1.021272 -1.427550 -0.991054 16 1 0 -1.256342 -2.346197 -0.453541 17 1 0 -0.133647 -1.597812 -1.598596 18 1 0 -1.855474 -1.184127 -1.647460 19 8 0 -0.452100 0.794573 -0.858235 20 8 0 -0.206484 1.955703 -0.051419 21 1 0 0.749708 2.015667 -0.144539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088218 0.000000 3 H 1.768867 1.090345 0.000000 4 H 1.769156 1.089551 1.771187 0.000000 5 C 2.161547 1.520458 2.153352 2.152406 0.000000 6 C 2.741340 2.517951 2.780233 3.467308 1.544151 7 H 3.031891 2.706334 2.516073 3.714368 2.134948 8 H 2.438787 2.673082 3.049853 3.665822 2.134206 9 C 4.130400 3.869609 4.178011 4.690466 2.555319 10 H 4.900377 4.456015 4.596421 5.223200 3.113904 11 C 4.785114 4.729286 5.272675 5.449383 3.416725 12 H 4.561755 4.757170 5.350392 5.526615 3.686137 13 H 4.878225 4.751803 5.449603 5.278510 3.383630 14 H 5.840232 5.758890 6.227276 6.492598 4.410996 15 C 3.460688 2.511760 2.771770 2.738525 1.520305 16 H 3.776453 2.780163 2.595094 3.124032 2.145543 17 H 4.296955 3.461078 3.781069 3.724615 2.162490 18 H 3.724408 2.725514 3.079170 2.499508 2.155903 19 O 2.741750 2.430128 3.369083 2.647858 1.436710 20 O 2.531195 2.812044 3.820410 3.144202 2.333360 21 H 3.309973 3.570525 4.497613 4.014541 2.786438 6 7 8 9 10 6 C 0.000000 7 H 1.093331 0.000000 8 H 1.093007 1.758928 0.000000 9 C 1.482129 2.128169 2.120733 0.000000 10 H 2.217349 2.467339 3.060210 1.082283 0.000000 11 C 2.590033 3.461751 2.742965 1.483177 2.213395 12 H 2.774339 3.669958 2.476787 2.138544 3.067017 13 H 3.053871 4.040335 3.277098 2.146400 2.765516 14 H 3.482752 4.195511 3.677724 2.143324 2.464529 15 C 2.539121 2.785308 3.453667 3.046877 3.097711 16 H 2.773854 2.575775 3.749973 3.371617 3.212513 17 H 2.789698 3.174211 3.769603 2.723461 2.565795 18 H 3.485074 3.763525 4.272224 4.050684 4.135048 19 O 2.447717 3.361460 2.718440 2.949675 3.648747 20 O 2.824357 3.801128 2.501232 3.425188 4.374253 21 H 2.875286 3.941365 2.528299 3.073475 4.061635 11 12 13 14 15 11 C 0.000000 12 H 1.093943 0.000000 13 H 1.099530 1.763613 0.000000 14 H 1.090350 1.767808 1.758085 0.000000 15 C 4.061115 4.657924 3.899252 4.869392 0.000000 16 H 4.633973 5.231779 4.676908 5.356243 1.089995 17 H 3.590886 4.388126 3.340211 4.243744 1.089024 18 H 4.902607 5.461488 4.555021 5.740556 1.089045 19 O 3.177953 3.392483 2.732775 4.208690 2.297701 20 O 3.286966 3.023865 2.974653 4.351021 3.604608 21 H 2.566240 2.225016 2.237295 3.573083 3.963421 16 17 18 19 20 16 H 0.000000 17 H 1.769654 0.000000 18 H 1.770539 1.771500 0.000000 19 O 3.267265 2.524491 2.550998 0.000000 20 O 4.446375 3.876407 3.889094 1.435097 0.000000 21 H 4.810986 3.993974 4.391405 1.856011 0.962586 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 -1.854971 0.966096 1.455969 2 6 0 -2.063653 0.138751 0.780565 3 1 0 -2.418966 -0.708151 1.368240 4 1 0 -2.852131 0.441199 0.092127 5 6 0 -0.816525 -0.252607 0.003840 6 6 0 0.331192 -0.615223 0.971133 7 1 0 -0.023610 -1.446694 1.586067 8 1 0 0.466805 0.241748 1.635867 9 6 0 1.618029 -0.960698 0.321974 10 1 0 1.776528 -1.976580 -0.015959 11 6 0 2.581967 0.083214 -0.103331 12 1 0 2.629755 0.899040 0.623894 13 1 0 2.296655 0.527695 -1.067697 14 1 0 3.587933 -0.318807 -0.226925 15 6 0 -1.105472 -1.375443 -0.979560 16 1 0 -1.395208 -2.272179 -0.431830 17 1 0 -0.224506 -1.603135 -1.577915 18 1 0 -1.920173 -1.094853 -1.645555 19 8 0 -0.414093 0.813112 -0.871617 20 8 0 -0.109697 1.969604 -0.078286 21 1 0 0.848980 1.974925 -0.164782 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6116729 1.6721736 1.3438418 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 422.2842246160 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 = 422.2699223064 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.90D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p07-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999499 0.008136 0.004327 0.030263 Ang= 3.63 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -386.795941567 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 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 -0.000135384 -0.000001311 0.000011304 2 6 -0.000567131 0.000081243 -0.000100887 3 1 -0.000091085 0.000088606 0.000034165 4 1 -0.000224672 -0.000028771 0.000166398 5 6 0.000219553 0.000100983 -0.003539321 6 6 0.000002011 -0.000878894 0.001915645 7 1 0.000179379 0.000281241 -0.000274818 8 1 0.000116212 -0.000843931 0.000845623 9 6 0.000839039 -0.001254395 0.000139783 10 1 0.000252286 0.000121754 0.000108245 11 6 0.000705817 -0.000362636 -0.000647948 12 1 0.000888712 -0.000111348 0.000829757 13 1 0.000313357 -0.000400615 -0.000670679 14 1 -0.000112284 0.000747495 0.000008571 15 6 -0.000416634 -0.001329027 0.000742805 16 1 -0.000163378 -0.000168644 -0.000389830 17 1 -0.000199794 -0.000039071 -0.000105279 18 1 0.000032593 -0.000149466 -0.000151114 19 8 -0.002169528 0.004668659 0.006196766 20 8 0.000599007 -0.003390827 -0.006595548 21 1 -0.000068076 0.002868956 0.001476363 ------------------------------------------------------------------- Cartesian Forces: Max 0.006595548 RMS 0.001587596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009336069 RMS 0.001529194 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= -1.50D-03 DEPred=-2.07D-03 R= 7.27D-01 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 5.0454D-01 7.9106D-01 Trust test= 7.27D-01 RLast= 2.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00334 0.00334 0.00540 0.00840 Eigenvalues --- 0.00844 0.00902 0.01149 0.03964 0.04149 Eigenvalues --- 0.05520 0.05573 0.05588 0.05675 0.05718 Eigenvalues --- 0.05760 0.07059 0.07138 0.07294 0.09680 Eigenvalues --- 0.13089 0.15396 0.15723 0.15879 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16320 0.16835 0.22002 Eigenvalues --- 0.22348 0.23545 0.27413 0.29178 0.30240 Eigenvalues --- 0.32352 0.33012 0.33144 0.33662 0.33795 Eigenvalues --- 0.33905 0.34051 0.34117 0.34166 0.34231 Eigenvalues --- 0.34295 0.34358 0.34797 0.35091 0.35859 Eigenvalues --- 0.40265 0.52045 RFO step: Lambda=-9.42168081D-04 EMin= 2.37483001D-03 Quartic linear search produced a step of -0.20406. Iteration 1 RMS(Cart)= 0.05949716 RMS(Int)= 0.00143312 Iteration 2 RMS(Cart)= 0.00170437 RMS(Int)= 0.00002494 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00002491 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05643 -0.00002 0.00216 -0.00509 -0.00293 2.05350 R2 2.06045 -0.00003 0.00228 -0.00540 -0.00312 2.05733 R3 2.05895 0.00006 0.00229 -0.00523 -0.00294 2.05601 R4 2.87325 0.00093 0.00469 -0.00849 -0.00380 2.86945 R5 2.91802 0.00435 0.00685 -0.00315 0.00370 2.92172 R6 2.87296 0.00130 0.00476 -0.00764 -0.00288 2.87008 R7 2.71499 0.00214 0.00526 -0.00784 -0.00259 2.71240 R8 2.06610 -0.00042 0.00236 -0.00652 -0.00416 2.06193 R9 2.06548 -0.00013 0.00206 -0.00512 -0.00306 2.06242 R10 2.80082 0.00286 0.00486 -0.00451 0.00036 2.80118 R11 2.04522 -0.00010 0.00231 -0.00563 -0.00332 2.04190 R12 2.80280 0.00114 0.00422 -0.00716 -0.00294 2.79986 R13 2.06725 0.00049 0.00234 -0.00434 -0.00200 2.06526 R14 2.07781 0.00033 0.00251 -0.00507 -0.00256 2.07525 R15 2.06046 -0.00034 0.00255 -0.00676 -0.00422 2.05625 R16 2.05979 -0.00001 0.00228 -0.00538 -0.00310 2.05669 R17 2.05796 -0.00010 0.00204 -0.00500 -0.00296 2.05500 R18 2.05800 0.00003 0.00224 -0.00516 -0.00293 2.05507 R19 2.71194 -0.00321 0.00978 -0.02978 -0.02000 2.69194 R20 1.81902 -0.00003 0.00442 -0.01035 -0.00592 1.81310 A1 1.89494 -0.00012 -0.00061 0.00064 0.00003 1.89497 A2 1.89641 -0.00019 -0.00095 0.00160 0.00065 1.89706 A3 1.93420 0.00011 0.00074 -0.00118 -0.00044 1.93376 A4 1.89689 -0.00022 -0.00074 0.00057 -0.00016 1.89673 A5 1.92059 0.00008 0.00099 -0.00211 -0.00111 1.91948 A6 1.92010 0.00033 0.00049 0.00056 0.00105 1.92115 A7 1.92846 0.00016 0.00012 -0.00215 -0.00213 1.92634 A8 1.94405 0.00034 -0.00074 -0.00608 -0.00688 1.93717 A9 1.92848 -0.00158 -0.00167 -0.00351 -0.00518 1.92330 A10 1.95306 -0.00150 0.00057 -0.01061 -0.01012 1.94294 A11 1.92592 0.00234 0.00265 0.01737 0.02005 1.94598 A12 1.77923 0.00024 -0.00101 0.00590 0.00493 1.78416 A13 1.86472 -0.00119 -0.00215 -0.00577 -0.00794 1.85679 A14 1.86405 0.00014 0.00061 0.00884 0.00941 1.87347 A15 2.01053 0.00266 0.00491 -0.00050 0.00436 2.01489 A16 1.86970 -0.00001 -0.00163 -0.00179 -0.00337 1.86633 A17 1.92926 -0.00130 -0.00254 -0.00722 -0.00978 1.91948 A18 1.91921 -0.00043 0.00034 0.00651 0.00680 1.92601 A19 2.07453 -0.00101 -0.00092 -0.00068 -0.00157 2.07296 A20 2.12447 0.00244 0.00348 0.00090 0.00442 2.12888 A21 2.06683 -0.00137 -0.00144 -0.00123 -0.00264 2.06419 A22 1.94192 0.00002 0.00096 -0.00177 -0.00080 1.94112 A23 1.94699 -0.00003 0.00201 -0.00393 -0.00191 1.94507 A24 1.95262 0.00065 -0.00033 0.00251 0.00218 1.95480 A25 1.86807 0.00064 -0.00012 0.00628 0.00617 1.87424 A26 1.88601 -0.00079 -0.00138 -0.00254 -0.00392 1.88209 A27 1.86401 -0.00053 -0.00133 -0.00031 -0.00164 1.86237 A28 1.91037 0.00059 0.00074 0.00156 0.00230 1.91267 A29 1.93486 0.00011 0.00101 -0.00192 -0.00091 1.93395 A30 1.92566 0.00012 0.00051 -0.00097 -0.00047 1.92519 A31 1.89560 -0.00025 -0.00056 0.00081 0.00025 1.89585 A32 1.89696 -0.00035 -0.00082 0.00029 -0.00053 1.89644 A33 1.89972 -0.00024 -0.00095 0.00030 -0.00065 1.89908 A34 1.89688 0.00934 0.00269 0.02330 0.02599 1.92287 A35 1.73760 0.00580 0.00133 0.02555 0.02688 1.76448 D1 0.99433 0.00119 0.00149 0.01307 0.01455 1.00888 D2 -3.10664 -0.00038 0.00177 -0.00675 -0.00500 -3.11163 D3 -1.14213 -0.00081 -0.00081 -0.00507 -0.00587 -1.14799 D4 -1.10174 0.00122 0.00112 0.01440 0.01551 -1.08622 D5 1.08048 -0.00035 0.00141 -0.00542 -0.00403 1.07645 D6 3.04499 -0.00078 -0.00118 -0.00374 -0.00490 3.04009 D7 3.09191 0.00124 0.00110 0.01466 0.01576 3.10767 D8 -1.00905 -0.00034 0.00138 -0.00516 -0.00379 -1.01284 D9 0.95546 -0.00077 -0.00120 -0.00348 -0.00466 0.95080 D10 1.03309 -0.00024 -0.00661 -0.02664 -0.03326 0.99983 D11 -0.96321 0.00026 -0.00403 -0.02603 -0.03005 -0.99326 D12 -3.09993 -0.00104 -0.00827 -0.04069 -0.04897 3.13429 D13 -1.14400 0.00029 -0.00615 -0.00933 -0.01551 -1.15951 D14 -3.14031 0.00080 -0.00357 -0.00872 -0.01230 3.13058 D15 1.00617 -0.00051 -0.00781 -0.02338 -0.03122 0.97494 D16 -3.11214 -0.00054 -0.00683 -0.02073 -0.02754 -3.13968 D17 1.17474 -0.00003 -0.00425 -0.02012 -0.02433 1.15041 D18 -0.96197 -0.00134 -0.00849 -0.03479 -0.04325 -1.00522 D19 -1.11757 -0.00024 -0.00095 0.00810 0.00711 -1.11045 D20 3.07492 -0.00038 -0.00137 0.00730 0.00590 3.08082 D21 0.96911 -0.00023 -0.00118 0.00883 0.00762 0.97673 D22 1.05084 -0.00089 -0.00092 -0.00723 -0.00812 1.04272 D23 -1.03986 -0.00103 -0.00135 -0.00802 -0.00934 -1.04920 D24 3.13752 -0.00088 -0.00116 -0.00649 -0.00762 3.12990 D25 3.10876 0.00131 0.00186 0.01162 0.01348 3.12224 D26 1.01806 0.00117 0.00144 0.01082 0.01226 1.03033 D27 -1.08775 0.00132 0.00163 0.01235 0.01398 -1.07376 D28 1.06748 -0.00108 -0.00900 -0.05937 -0.06835 0.99912 D29 -1.07046 -0.00181 -0.00981 -0.06607 -0.07582 -1.14628 D30 3.13546 -0.00126 -0.01111 -0.06476 -0.07595 3.05951 D31 -1.48006 0.00081 0.00334 0.00674 0.01008 -1.46998 D32 1.45923 0.00105 0.01023 0.00073 0.01096 1.47019 D33 0.63544 0.00016 0.00204 -0.00686 -0.00479 0.63064 D34 -2.70846 0.00040 0.00893 -0.01286 -0.00392 -2.71238 D35 2.69625 -0.00091 -0.00127 -0.00946 -0.01074 2.68550 D36 -0.64765 -0.00067 0.00561 -0.01546 -0.00987 -0.65752 D37 0.67721 0.00038 -0.00249 0.01132 0.00883 0.68604 D38 -1.40758 -0.00042 -0.00436 0.00719 0.00283 -1.40476 D39 2.78871 -0.00017 -0.00381 0.00856 0.00475 2.79346 D40 -2.66582 0.00065 0.00441 0.00540 0.00981 -2.65601 D41 1.53257 -0.00015 0.00254 0.00127 0.00381 1.53638 D42 -0.55432 0.00011 0.00309 0.00264 0.00574 -0.54859 D43 1.88042 0.00088 0.03807 -0.05693 -0.01886 1.86156 Item Value Threshold Converged? Maximum Force 0.009336 0.000450 NO RMS Force 0.001529 0.000300 NO Maximum Displacement 0.265599 0.001800 NO RMS Displacement 0.059429 0.001200 NO Predicted change in Energy=-6.300825D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.891988 0.823568 1.485599 2 6 0 -2.043850 -0.002621 0.796256 3 1 0 -2.328310 -0.883973 1.368578 4 1 0 -2.857987 0.251892 0.120875 5 6 0 -0.778821 -0.283958 0.004902 6 6 0 0.395005 -0.598897 0.960619 7 1 0 0.078083 -1.448152 1.567980 8 1 0 0.502341 0.252079 1.635481 9 6 0 1.688387 -0.901427 0.302661 10 1 0 1.875606 -1.909827 -0.037356 11 6 0 2.619175 0.168210 -0.127125 12 1 0 2.654812 0.979126 0.604684 13 1 0 2.312707 0.605443 -1.086756 14 1 0 3.632851 -0.203534 -0.262280 15 6 0 -0.998540 -1.410408 -0.989846 16 1 0 -1.222168 -2.331339 -0.454688 17 1 0 -0.110228 -1.568441 -1.596880 18 1 0 -1.834300 -1.177275 -1.645438 19 8 0 -0.474694 0.825047 -0.854061 20 8 0 -0.341076 2.018105 -0.087256 21 1 0 0.609159 2.148353 -0.112428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086667 0.000000 3 H 1.766287 1.088693 0.000000 4 H 1.767042 1.087995 1.768477 0.000000 5 C 2.158290 1.518449 2.149545 2.150235 0.000000 6 C 2.743966 2.516064 2.768419 3.465684 1.546108 7 H 3.008102 2.680992 2.479674 3.688464 2.129048 8 H 2.466146 2.693002 3.061770 3.685897 2.141845 9 C 4.146568 3.870540 4.155759 4.693900 2.560673 10 H 4.897510 4.437847 4.549938 5.206243 3.113073 11 C 4.835386 4.756639 5.274639 5.483411 3.430490 12 H 4.633961 4.803952 5.374586 5.581567 3.707419 13 H 4.933968 4.784879 5.457661 5.321602 3.397102 14 H 5.885054 5.778045 6.217567 6.518067 4.420487 15 C 3.452061 2.502938 2.758185 2.730290 1.518779 16 H 3.763883 2.768203 2.577346 3.111311 2.144656 17 H 4.289296 3.452215 3.765943 3.716783 2.159311 18 H 3.716194 2.717645 3.068284 2.492051 2.153062 19 O 2.735459 2.422980 3.361066 2.638009 1.435341 20 O 2.511198 2.786282 3.806653 3.081828 2.345124 21 H 3.250305 3.534240 4.474048 3.958800 2.802926 6 7 8 9 10 6 C 0.000000 7 H 1.091128 0.000000 8 H 1.091385 1.753664 0.000000 9 C 1.482318 2.119674 2.124544 0.000000 10 H 2.215100 2.453841 3.059098 1.080525 0.000000 11 C 2.592021 3.455887 2.755866 1.481622 2.208889 12 H 2.779132 3.668671 2.494849 2.135808 3.060299 13 H 3.052828 4.032173 3.288292 2.142641 2.760232 14 H 3.483596 4.187517 3.689061 2.141764 2.459662 15 C 2.530777 2.775430 3.450920 3.024766 3.068774 16 H 2.760380 2.561612 3.743900 3.330099 3.154052 17 H 2.781381 3.172739 3.760013 2.699664 2.547980 18 H 3.477910 3.749218 4.274035 4.034911 4.109253 19 O 2.465169 3.367385 2.735089 2.999606 3.697358 20 O 2.913514 3.863993 2.607302 3.576929 4.510524 21 H 2.957140 4.005079 2.581173 3.261623 4.251864 11 12 13 14 15 11 C 0.000000 12 H 1.092886 0.000000 13 H 1.098174 1.765685 0.000000 14 H 1.088118 1.762632 1.754134 0.000000 15 C 4.040319 4.647513 3.877809 4.841041 0.000000 16 H 4.594666 5.206959 4.638916 5.304318 1.088355 17 H 3.553277 4.356884 3.294938 4.201758 1.087457 18 H 4.893775 5.464910 4.548393 5.722852 1.087496 19 O 3.245288 3.456225 2.805704 4.275525 2.300024 20 O 3.490958 3.245552 3.168151 4.556140 3.605777 21 H 2.821585 2.462933 2.496389 3.833607 4.002417 16 17 18 19 20 16 H 0.000000 17 H 1.767209 0.000000 18 H 1.767613 1.768556 0.000000 19 O 3.268178 2.532470 2.546389 0.000000 20 O 4.452976 3.898150 3.855918 1.424511 0.000000 21 H 4.851654 4.066409 4.402319 1.864376 0.959451 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 -1.913062 0.785928 1.485634 2 6 0 -2.051324 -0.035184 0.787419 3 1 0 -2.329247 -0.925215 1.349431 4 1 0 -2.864160 0.216670 0.109481 5 6 0 -0.778376 -0.294510 0.001263 6 6 0 0.393095 -0.605447 0.961171 7 1 0 0.082134 -1.464091 1.558327 8 1 0 0.486641 0.240087 1.644869 9 6 0 1.693820 -0.886939 0.308374 10 1 0 1.894549 -1.889808 -0.040190 11 6 0 2.615010 0.197269 -0.105278 12 1 0 2.636970 1.001384 0.634530 13 1 0 2.309461 0.640320 -1.062530 14 1 0 3.633648 -0.161672 -0.237713 15 6 0 -0.979215 -1.413648 -1.005655 16 1 0 -1.195635 -2.342204 -0.480810 17 1 0 -0.085478 -1.555730 -1.608656 18 1 0 -1.813551 -1.183607 -1.664148 19 8 0 -0.481623 0.826156 -0.845051 20 8 0 -0.366242 2.013137 -0.065952 21 1 0 0.582589 2.154348 -0.083961 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5622235 1.6534643 1.3177711 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 420.6868304015 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 = 420.6726106007 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p07-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999303 -0.010325 -0.000837 -0.035856 Ang= -4.28 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -386.796167352 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 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 -0.000257982 0.000698534 0.000717994 2 6 -0.000563820 0.000028497 0.000863058 3 1 -0.000482533 -0.000708154 0.000571976 4 1 -0.000908035 0.000365454 -0.000471508 5 6 -0.001290140 0.000021610 -0.000605024 6 6 0.000480463 -0.000064135 -0.000634773 7 1 -0.000515533 -0.000508434 0.000934284 8 1 0.000320131 0.001116683 0.001098625 9 6 0.000742229 -0.000148744 0.000465755 10 1 0.000149757 -0.001174360 -0.000090818 11 6 -0.000161373 0.000299059 -0.000451909 12 1 0.000000038 0.001044594 0.000416651 13 1 -0.000360318 0.000835477 -0.000491238 14 1 0.001265889 -0.000359906 -0.000097757 15 6 -0.000006406 -0.000152791 -0.000687791 16 1 -0.000074822 -0.000869970 0.000383106 17 1 0.000589534 -0.000369834 -0.000879475 18 1 -0.000751845 0.000076831 -0.000748522 19 8 0.000287318 0.000426139 -0.000453659 20 8 -0.001766730 -0.001419595 0.000041200 21 1 0.003304177 0.000863046 0.000119824 ------------------------------------------------------------------- Cartesian Forces: Max 0.003304177 RMS 0.000783489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003386566 RMS 0.000859058 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= -2.26D-04 DEPred=-6.30D-04 R= 3.58D-01 Trust test= 3.58D-01 RLast= 1.76D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00334 0.00335 0.00521 0.00821 Eigenvalues --- 0.00844 0.00897 0.01475 0.03993 0.04647 Eigenvalues --- 0.05500 0.05577 0.05590 0.05653 0.05677 Eigenvalues --- 0.05706 0.07127 0.07165 0.07758 0.09728 Eigenvalues --- 0.13010 0.14012 0.15728 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16112 0.16674 0.17210 0.21694 Eigenvalues --- 0.22136 0.24996 0.27156 0.29203 0.30102 Eigenvalues --- 0.32179 0.33028 0.33107 0.33662 0.33791 Eigenvalues --- 0.33939 0.34063 0.34119 0.34165 0.34231 Eigenvalues --- 0.34294 0.34361 0.34843 0.35160 0.37013 Eigenvalues --- 0.40416 0.53976 RFO step: Lambda=-3.30256124D-04 EMin= 2.52910073D-03 Quartic linear search produced a step of -0.39234. Iteration 1 RMS(Cart)= 0.06467999 RMS(Int)= 0.00128261 Iteration 2 RMS(Cart)= 0.00183831 RMS(Int)= 0.00001005 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00001004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05350 0.00095 0.00115 0.00012 0.00127 2.05477 R2 2.05733 0.00100 0.00123 0.00011 0.00134 2.05867 R3 2.05601 0.00106 0.00115 0.00031 0.00147 2.05748 R4 2.86945 0.00279 0.00149 0.00372 0.00521 2.87466 R5 2.92172 0.00196 -0.00145 0.00795 0.00649 2.92822 R6 2.87008 0.00228 0.00113 0.00342 0.00456 2.87463 R7 2.71240 0.00046 0.00101 0.00037 0.00138 2.71378 R8 2.06193 0.00107 0.00163 -0.00041 0.00122 2.06315 R9 2.06242 0.00158 0.00120 0.00097 0.00218 2.06460 R10 2.80118 0.00144 -0.00014 0.00376 0.00362 2.80479 R11 2.04190 0.00115 0.00130 0.00017 0.00148 2.04337 R12 2.79986 0.00196 0.00115 0.00229 0.00344 2.80330 R13 2.06526 0.00105 0.00078 0.00095 0.00173 2.06699 R14 2.07525 0.00086 0.00101 0.00037 0.00137 2.07662 R15 2.05625 0.00131 0.00166 -0.00004 0.00161 2.05786 R16 2.05669 0.00094 0.00122 0.00004 0.00125 2.05795 R17 2.05500 0.00103 0.00116 0.00018 0.00134 2.05634 R18 2.05507 0.00105 0.00115 0.00029 0.00144 2.05650 R19 2.69194 -0.00023 0.00785 -0.01048 -0.00263 2.68931 R20 1.81310 0.00339 0.00232 0.00064 0.00297 1.81607 A1 1.89497 -0.00032 -0.00001 -0.00090 -0.00091 1.89406 A2 1.89706 -0.00036 -0.00025 -0.00116 -0.00141 1.89565 A3 1.93376 0.00049 0.00017 0.00154 0.00171 1.93547 A4 1.89673 -0.00022 0.00006 -0.00114 -0.00108 1.89565 A5 1.91948 0.00022 0.00044 0.00036 0.00079 1.92027 A6 1.92115 0.00017 -0.00041 0.00120 0.00079 1.92194 A7 1.92634 -0.00028 0.00083 -0.00121 -0.00034 1.92599 A8 1.93717 -0.00052 0.00270 -0.00217 0.00055 1.93772 A9 1.92330 0.00118 0.00203 -0.00044 0.00160 1.92490 A10 1.94294 0.00132 0.00397 -0.00095 0.00305 1.94599 A11 1.94598 -0.00151 -0.00787 0.00342 -0.00446 1.94151 A12 1.78416 -0.00018 -0.00193 0.00155 -0.00039 1.78377 A13 1.85679 0.00001 0.00311 -0.00229 0.00081 1.85760 A14 1.87347 -0.00010 -0.00369 0.00283 -0.00083 1.87264 A15 2.01489 0.00031 -0.00171 0.00519 0.00350 2.01839 A16 1.86633 -0.00014 0.00132 -0.00424 -0.00293 1.86339 A17 1.91948 0.00050 0.00384 -0.00105 0.00278 1.92226 A18 1.92601 -0.00059 -0.00267 -0.00111 -0.00374 1.92227 A19 2.07296 0.00036 0.00062 -0.00067 -0.00006 2.07291 A20 2.12888 -0.00110 -0.00173 0.00116 -0.00058 2.12831 A21 2.06419 0.00070 0.00103 -0.00039 0.00064 2.06483 A22 1.94112 0.00021 0.00031 0.00007 0.00039 1.94151 A23 1.94507 0.00020 0.00075 -0.00011 0.00064 1.94571 A24 1.95480 0.00013 -0.00085 0.00219 0.00134 1.95613 A25 1.87424 -0.00053 -0.00242 0.00117 -0.00126 1.87299 A26 1.88209 -0.00011 0.00154 -0.00295 -0.00141 1.88067 A27 1.86237 0.00006 0.00064 -0.00051 0.00013 1.86250 A28 1.91267 0.00001 -0.00090 0.00170 0.00080 1.91347 A29 1.93395 0.00055 0.00036 0.00150 0.00185 1.93580 A30 1.92519 0.00015 0.00018 0.00028 0.00047 1.92566 A31 1.89585 -0.00026 -0.00010 -0.00076 -0.00086 1.89499 A32 1.89644 -0.00009 0.00021 -0.00092 -0.00071 1.89573 A33 1.89908 -0.00038 0.00025 -0.00189 -0.00163 1.89744 A34 1.92287 -0.00056 -0.01020 0.01607 0.00587 1.92874 A35 1.76448 0.00082 -0.01055 0.01980 0.00926 1.77373 D1 1.00888 -0.00081 -0.00571 -0.00153 -0.00723 1.00164 D2 -3.11163 0.00032 0.00196 -0.00514 -0.00318 -3.11481 D3 -1.14799 0.00049 0.00230 -0.00473 -0.00243 -1.15043 D4 -1.08622 -0.00087 -0.00609 -0.00162 -0.00771 -1.09393 D5 1.07645 0.00026 0.00158 -0.00524 -0.00365 1.07280 D6 3.04009 0.00043 0.00192 -0.00483 -0.00291 3.03718 D7 3.10767 -0.00083 -0.00618 -0.00119 -0.00737 3.10030 D8 -1.01284 0.00029 0.00149 -0.00481 -0.00332 -1.01616 D9 0.95080 0.00046 0.00183 -0.00440 -0.00257 0.94823 D10 0.99983 -0.00019 0.01305 0.05063 0.06368 1.06351 D11 -0.99326 0.00002 0.01179 0.05526 0.06704 -0.92622 D12 3.13429 0.00065 0.01921 0.05093 0.07016 -3.07874 D13 -1.15951 -0.00025 0.00609 0.05496 0.06106 -1.09846 D14 3.13058 -0.00005 0.00483 0.05959 0.06442 -3.08819 D15 0.97494 0.00059 0.01225 0.05527 0.06753 1.04248 D16 -3.13968 0.00008 0.01081 0.05159 0.06238 -3.07730 D17 1.15041 0.00028 0.00954 0.05622 0.06574 1.21616 D18 -1.00522 0.00092 0.01697 0.05189 0.06886 -0.93636 D19 -1.11045 0.00024 -0.00279 -0.00728 -0.01006 -1.12052 D20 3.08082 0.00022 -0.00231 -0.00837 -0.01068 3.07014 D21 0.97673 0.00023 -0.00299 -0.00717 -0.01015 0.96658 D22 1.04272 0.00045 0.00319 -0.01109 -0.00792 1.03480 D23 -1.04920 0.00043 0.00366 -0.01218 -0.00853 -1.05773 D24 3.12990 0.00044 0.00299 -0.01098 -0.00800 3.12190 D25 3.12224 -0.00081 -0.00529 -0.00666 -0.01195 3.11030 D26 1.03033 -0.00083 -0.00481 -0.00775 -0.01256 1.01777 D27 -1.07376 -0.00082 -0.00549 -0.00654 -0.01203 -1.08579 D28 0.99912 0.00099 0.02682 0.02626 0.05307 1.05220 D29 -1.14628 0.00156 0.02975 0.02575 0.05547 -1.09081 D30 3.05951 0.00083 0.02980 0.02438 0.05421 3.11372 D31 -1.46998 -0.00044 -0.00396 -0.00355 -0.00751 -1.47749 D32 1.47019 -0.00052 -0.00430 -0.00309 -0.00740 1.46279 D33 0.63064 0.00016 0.00188 -0.00372 -0.00184 0.62880 D34 -2.71238 0.00008 0.00154 -0.00327 -0.00173 -2.71410 D35 2.68550 -0.00006 0.00422 -0.01023 -0.00601 2.67949 D36 -0.65752 -0.00015 0.00387 -0.00978 -0.00590 -0.66341 D37 0.68604 -0.00005 -0.00346 0.00516 0.00170 0.68774 D38 -1.40476 0.00034 -0.00111 0.00371 0.00260 -1.40216 D39 2.79346 0.00004 -0.00186 0.00295 0.00108 2.79454 D40 -2.65601 -0.00017 -0.00385 0.00558 0.00173 -2.65428 D41 1.53638 0.00022 -0.00149 0.00413 0.00264 1.53901 D42 -0.54859 -0.00008 -0.00225 0.00337 0.00112 -0.54747 D43 1.86156 0.00009 0.00740 0.05373 0.06113 1.92269 Item Value Threshold Converged? Maximum Force 0.003387 0.000450 NO RMS Force 0.000859 0.000300 NO Maximum Displacement 0.222089 0.001800 NO RMS Displacement 0.064806 0.001200 NO Predicted change in Energy=-1.821203D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.864671 0.838171 1.488540 2 6 0 -2.041084 0.012596 0.803261 3 1 0 -2.343793 -0.859128 1.382275 4 1 0 -2.855243 0.284773 0.133570 5 6 0 -0.787754 -0.304251 0.001486 6 6 0 0.390726 -0.634646 0.951807 7 1 0 0.087662 -1.512333 1.526078 8 1 0 0.477324 0.191658 1.661285 9 6 0 1.697557 -0.881439 0.292842 10 1 0 1.912738 -1.872887 -0.081256 11 6 0 2.604463 0.227698 -0.091789 12 1 0 2.615664 1.012657 0.669865 13 1 0 2.292261 0.693452 -1.036874 14 1 0 3.629317 -0.112034 -0.233621 15 6 0 -1.042021 -1.434013 -0.984924 16 1 0 -1.272244 -2.349295 -0.441586 17 1 0 -0.166827 -1.610942 -1.606887 18 1 0 -1.884833 -1.191043 -1.629078 19 8 0 -0.463088 0.791099 -0.868631 20 8 0 -0.223552 1.973464 -0.113710 21 1 0 0.723563 2.088413 -0.229134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087337 0.000000 3 H 1.766826 1.089401 0.000000 4 H 1.767322 1.088771 1.768999 0.000000 5 C 2.162454 1.521206 2.153074 2.153812 0.000000 6 C 2.746651 2.520851 2.777282 3.471479 1.549545 7 H 3.055795 2.716510 2.521771 3.718784 2.133119 8 H 2.435726 2.666579 3.023359 3.667232 2.145060 9 C 4.132338 3.877790 4.185675 4.702489 2.568036 10 H 4.907434 4.468794 4.613858 5.237871 3.124120 11 C 4.779464 4.735872 5.276295 5.464653 3.434939 12 H 4.557859 4.764788 5.348581 5.545110 3.710017 13 H 4.866081 4.756841 5.454887 5.294691 3.400014 14 H 5.835464 5.765770 6.232762 6.507059 4.427499 15 C 3.457975 2.507669 2.762016 2.737339 1.521190 16 H 3.773102 2.778361 2.587525 3.126501 2.147848 17 H 4.296801 3.457966 3.773526 3.721627 2.163298 18 H 3.719900 2.718351 3.064157 2.495327 2.156089 19 O 2.742792 2.427212 3.365543 2.642571 1.436072 20 O 2.559173 2.826528 3.841481 3.136658 2.349379 21 H 3.348502 3.608064 4.548991 4.023994 2.839385 6 7 8 9 10 6 C 0.000000 7 H 1.091773 0.000000 8 H 1.092537 1.753199 0.000000 9 C 1.484233 2.123832 2.124415 0.000000 10 H 2.217426 2.458541 3.059282 1.081306 0.000000 11 C 2.594872 3.461140 2.756680 1.483443 2.211572 12 H 2.782704 3.674162 2.495886 2.138379 3.063438 13 H 3.055247 4.036641 3.290267 2.145251 2.764660 14 H 3.488099 4.195319 3.690252 2.144958 2.463832 15 C 2.538243 2.754532 3.457403 3.072997 3.120869 16 H 2.765327 2.534077 3.733563 3.393185 3.240510 17 H 2.794805 3.144830 3.787511 2.759904 2.592442 18 H 3.485500 3.734831 4.279969 4.077149 4.157187 19 O 2.464903 3.368049 2.764810 2.968971 3.655316 20 O 2.883558 3.864782 2.610874 3.465028 4.399910 21 H 2.986713 4.055923 2.689237 3.168777 4.138588 11 12 13 14 15 11 C 0.000000 12 H 1.093802 0.000000 13 H 1.098901 1.766194 0.000000 14 H 1.088972 1.763153 1.755489 0.000000 15 C 4.105583 4.701401 3.955533 4.912584 0.000000 16 H 4.668201 5.258694 4.724232 5.392021 1.089019 17 H 3.654608 4.450744 3.417931 4.306192 1.088167 18 H 4.952762 5.513247 4.620621 5.789422 1.088255 19 O 3.214152 3.448879 2.762207 4.238711 2.302132 20 O 3.323530 3.098110 2.969845 4.382726 3.611067 21 H 2.649323 2.354888 2.249261 3.644914 4.011981 16 17 18 19 20 16 H 0.000000 17 H 1.767778 0.000000 18 H 1.768319 1.768715 0.000000 19 O 3.270960 2.530335 2.555098 0.000000 20 O 4.460214 3.883396 3.882049 1.423120 0.000000 21 H 4.870486 4.046755 4.417964 1.870861 0.961022 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 -1.826915 0.916901 1.513642 2 6 0 -2.048383 0.114491 0.814075 3 1 0 -2.397114 -0.749879 1.378028 4 1 0 -2.847365 0.442201 0.151009 5 6 0 -0.814845 -0.255096 0.004223 6 6 0 0.345080 -0.665635 0.946094 7 1 0 -0.004334 -1.535855 1.505198 8 1 0 0.476929 0.141916 1.670050 9 6 0 1.635975 -0.970735 0.280173 10 1 0 1.796900 -1.965475 -0.112023 11 6 0 2.601049 0.094559 -0.086411 12 1 0 2.655434 0.863965 0.689127 13 1 0 2.313453 0.593383 -1.022385 14 1 0 3.605909 -0.297395 -0.236373 15 6 0 -1.130801 -1.351590 -1.001705 16 1 0 -1.409542 -2.262721 -0.474348 17 1 0 -0.267100 -1.564305 -1.628506 18 1 0 -1.959944 -1.051953 -1.639702 19 8 0 -0.432421 0.836580 -0.846833 20 8 0 -0.128579 1.990544 -0.071386 21 1 0 0.823239 2.056256 -0.186658 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5828267 1.6587410 1.3264930 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 420.9725683340 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 = 420.9583417412 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.96D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p07-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999397 -0.001574 -0.003287 0.034542 Ang= -3.98 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -386.796242579 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 0.000063460 0.000608416 0.000397296 2 6 0.000117444 -0.000041564 0.000175576 3 1 -0.000225320 -0.000393433 0.000485343 4 1 -0.000397975 0.000081848 -0.000353089 5 6 0.000568425 0.000898664 0.000255636 6 6 0.000040565 0.000520234 -0.000058422 7 1 -0.000332404 -0.000477728 0.000366049 8 1 0.000322102 0.000646864 0.000106968 9 6 -0.000354330 -0.000270490 -0.000042731 10 1 0.000177313 -0.000602094 -0.000128474 11 6 0.000012829 0.000198147 0.000547910 12 1 0.000003099 0.000272468 0.000285826 13 1 0.000062571 0.000104941 -0.000813447 14 1 0.000543498 -0.000237272 -0.000288546 15 6 0.000259483 0.000279681 -0.000182404 16 1 -0.000197161 -0.000292743 0.000308322 17 1 0.000489652 -0.000114642 -0.000365162 18 1 -0.000361735 0.000065334 -0.000489945 19 8 0.000656579 -0.000507692 -0.001805286 20 8 -0.003082049 0.000103086 0.001843714 21 1 0.001633956 -0.000842029 -0.000245133 ------------------------------------------------------------------- Cartesian Forces: Max 0.003082049 RMS 0.000660220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004963911 RMS 0.000656734 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= -7.52D-05 DEPred=-1.82D-04 R= 4.13D-01 Trust test= 4.13D-01 RLast= 2.31D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00317 0.00334 0.00358 0.00617 0.00817 Eigenvalues --- 0.00854 0.00899 0.01673 0.04102 0.04611 Eigenvalues --- 0.05477 0.05561 0.05577 0.05659 0.05670 Eigenvalues --- 0.05696 0.07124 0.07159 0.07831 0.09756 Eigenvalues --- 0.13073 0.14380 0.15730 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16049 0.16082 0.16702 0.17325 0.22091 Eigenvalues --- 0.23637 0.24712 0.27255 0.29193 0.29937 Eigenvalues --- 0.32718 0.33041 0.33194 0.33666 0.33793 Eigenvalues --- 0.33938 0.34066 0.34120 0.34164 0.34230 Eigenvalues --- 0.34294 0.34362 0.34895 0.35783 0.36528 Eigenvalues --- 0.43078 0.53635 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.75169600D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.54520 0.45480 Iteration 1 RMS(Cart)= 0.04503237 RMS(Int)= 0.00064655 Iteration 2 RMS(Cart)= 0.00092503 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05477 0.00072 -0.00058 0.00177 0.00119 2.05596 R2 2.05867 0.00064 -0.00061 0.00177 0.00116 2.05983 R3 2.05748 0.00054 -0.00067 0.00176 0.00109 2.05857 R4 2.87466 0.00079 -0.00237 0.00494 0.00257 2.87724 R5 2.92822 0.00031 -0.00295 0.00465 0.00170 2.92992 R6 2.87463 0.00049 -0.00207 0.00404 0.00197 2.87660 R7 2.71378 -0.00101 -0.00063 0.00024 -0.00039 2.71339 R8 2.06315 0.00067 -0.00055 0.00180 0.00125 2.06440 R9 2.06460 0.00058 -0.00099 0.00238 0.00139 2.06599 R10 2.80479 0.00067 -0.00165 0.00311 0.00147 2.80626 R11 2.04337 0.00063 -0.00067 0.00187 0.00120 2.04457 R12 2.80330 0.00071 -0.00156 0.00335 0.00179 2.80509 R13 2.06699 0.00040 -0.00079 0.00175 0.00097 2.06795 R14 2.07662 0.00073 -0.00063 0.00183 0.00120 2.07782 R15 2.05786 0.00062 -0.00073 0.00206 0.00133 2.05918 R16 2.05795 0.00044 -0.00057 0.00153 0.00096 2.05890 R17 2.05634 0.00062 -0.00061 0.00175 0.00114 2.05748 R18 2.05650 0.00058 -0.00065 0.00178 0.00112 2.05763 R19 2.68931 -0.00001 0.00120 -0.00068 0.00051 2.68982 R20 1.81607 0.00154 -0.00135 0.00353 0.00218 1.81824 A1 1.89406 -0.00010 0.00042 -0.00084 -0.00043 1.89364 A2 1.89565 -0.00001 0.00064 -0.00121 -0.00057 1.89508 A3 1.93547 0.00000 -0.00078 0.00129 0.00051 1.93598 A4 1.89565 -0.00004 0.00049 -0.00078 -0.00029 1.89535 A5 1.92027 0.00023 -0.00036 0.00113 0.00077 1.92104 A6 1.92194 -0.00008 -0.00036 0.00032 -0.00003 1.92191 A7 1.92599 0.00001 0.00016 -0.00049 -0.00034 1.92566 A8 1.93772 0.00033 -0.00025 0.00160 0.00135 1.93907 A9 1.92490 -0.00031 -0.00073 0.00098 0.00025 1.92515 A10 1.94599 -0.00019 -0.00139 0.00296 0.00158 1.94757 A11 1.94151 0.00003 0.00203 -0.00515 -0.00312 1.93839 A12 1.78377 0.00013 0.00018 0.00012 0.00030 1.78407 A13 1.85760 -0.00008 -0.00037 0.00029 -0.00007 1.85753 A14 1.87264 -0.00003 0.00038 -0.00049 -0.00012 1.87252 A15 2.01839 0.00013 -0.00159 0.00212 0.00053 2.01892 A16 1.86339 0.00012 0.00133 -0.00145 -0.00012 1.86327 A17 1.92226 -0.00026 -0.00127 0.00139 0.00012 1.92238 A18 1.92227 0.00013 0.00170 -0.00209 -0.00039 1.92188 A19 2.07291 -0.00034 0.00003 -0.00024 -0.00021 2.07270 A20 2.12831 0.00075 0.00026 0.00000 0.00026 2.12857 A21 2.06483 -0.00038 -0.00029 0.00036 0.00007 2.06490 A22 1.94151 0.00007 -0.00018 0.00069 0.00051 1.94202 A23 1.94571 0.00007 -0.00029 0.00062 0.00033 1.94604 A24 1.95613 -0.00009 -0.00061 0.00050 -0.00011 1.95602 A25 1.87299 0.00011 0.00057 -0.00090 -0.00033 1.87266 A26 1.88067 0.00008 0.00064 -0.00047 0.00018 1.88085 A27 1.86250 -0.00024 -0.00006 -0.00058 -0.00064 1.86187 A28 1.91347 -0.00018 -0.00036 0.00007 -0.00030 1.91318 A29 1.93580 0.00002 -0.00084 0.00148 0.00064 1.93643 A30 1.92566 0.00021 -0.00021 0.00075 0.00054 1.92620 A31 1.89499 0.00008 0.00039 -0.00049 -0.00009 1.89490 A32 1.89573 -0.00001 0.00032 -0.00046 -0.00014 1.89559 A33 1.89744 -0.00012 0.00074 -0.00142 -0.00067 1.89677 A34 1.92874 -0.00496 -0.00267 -0.00392 -0.00659 1.92215 A35 1.77373 -0.00160 -0.00421 0.00185 -0.00235 1.77138 D1 1.00164 0.00003 0.00329 -0.00066 0.00263 1.00427 D2 -3.11481 0.00003 0.00145 0.00392 0.00537 -3.10944 D3 -1.15043 0.00020 0.00111 0.00553 0.00664 -1.14379 D4 -1.09393 0.00000 0.00351 -0.00118 0.00233 -1.09161 D5 1.07280 0.00000 0.00166 0.00341 0.00507 1.07787 D6 3.03718 0.00018 0.00132 0.00501 0.00633 3.04352 D7 3.10030 -0.00003 0.00335 -0.00113 0.00223 3.10252 D8 -1.01616 -0.00003 0.00151 0.00346 0.00497 -1.01119 D9 0.94823 0.00014 0.00117 0.00506 0.00624 0.95446 D10 1.06351 -0.00001 -0.02896 -0.02175 -0.05071 1.01280 D11 -0.92622 -0.00010 -0.03049 -0.02000 -0.05049 -0.97672 D12 -3.07874 -0.00033 -0.03191 -0.01835 -0.05026 -3.12900 D13 -1.09846 -0.00031 -0.02777 -0.02557 -0.05333 -1.15179 D14 -3.08819 -0.00040 -0.02930 -0.02382 -0.05311 -3.14130 D15 1.04248 -0.00063 -0.03071 -0.02216 -0.05288 0.98960 D16 -3.07730 -0.00038 -0.02837 -0.02440 -0.05277 -3.13007 D17 1.21616 -0.00047 -0.02990 -0.02265 -0.05255 1.16361 D18 -0.93636 -0.00069 -0.03132 -0.02100 -0.05232 -0.98868 D19 -1.12052 -0.00003 0.00458 -0.00068 0.00390 -1.11662 D20 3.07014 -0.00003 0.00486 -0.00105 0.00381 3.07395 D21 0.96658 -0.00003 0.00461 -0.00074 0.00388 0.97046 D22 1.03480 0.00008 0.00360 0.00199 0.00559 1.04039 D23 -1.05773 0.00008 0.00388 0.00162 0.00550 -1.05223 D24 3.12190 0.00008 0.00364 0.00193 0.00557 3.12746 D25 3.11030 0.00010 0.00543 -0.00259 0.00284 3.11313 D26 1.01777 0.00010 0.00571 -0.00297 0.00275 1.02051 D27 -1.08579 0.00010 0.00547 -0.00265 0.00282 -1.08298 D28 1.05220 -0.00074 -0.02414 0.01161 -0.01252 1.03967 D29 -1.09081 -0.00055 -0.02523 0.01510 -0.01013 -1.10094 D30 3.11372 -0.00042 -0.02465 0.01396 -0.01069 3.10303 D31 -1.47749 0.00003 0.00342 -0.00968 -0.00626 -1.48375 D32 1.46279 0.00011 0.00337 -0.00891 -0.00555 1.45724 D33 0.62880 -0.00019 0.00084 -0.00672 -0.00588 0.62292 D34 -2.71410 -0.00012 0.00079 -0.00595 -0.00517 -2.71927 D35 2.67949 -0.00013 0.00273 -0.00892 -0.00619 2.67331 D36 -0.66341 -0.00005 0.00268 -0.00815 -0.00547 -0.66888 D37 0.68774 -0.00004 -0.00077 0.00089 0.00012 0.68785 D38 -1.40216 -0.00027 -0.00118 0.00115 -0.00003 -1.40219 D39 2.79454 0.00004 -0.00049 0.00112 0.00063 2.79517 D40 -2.65428 0.00004 -0.00079 0.00159 0.00080 -2.65348 D41 1.53901 -0.00019 -0.00120 0.00185 0.00065 1.53967 D42 -0.54747 0.00012 -0.00051 0.00182 0.00131 -0.54616 D43 1.92269 -0.00096 -0.02780 -0.03594 -0.06374 1.85894 Item Value Threshold Converged? Maximum Force 0.004964 0.000450 NO RMS Force 0.000657 0.000300 NO Maximum Displacement 0.187687 0.001800 NO RMS Displacement 0.045110 0.001200 NO Predicted change in Energy=-1.582426D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.895548 0.826253 1.489146 2 6 0 -2.051738 -0.000613 0.799528 3 1 0 -2.342072 -0.880118 1.374251 4 1 0 -2.867363 0.258791 0.125624 5 6 0 -0.786825 -0.290968 0.003348 6 6 0 0.391693 -0.605880 0.960326 7 1 0 0.078987 -1.460439 1.564773 8 1 0 0.492099 0.242706 1.642285 9 6 0 1.693533 -0.891651 0.305500 10 1 0 1.896620 -1.899581 -0.031296 11 6 0 2.611351 0.192716 -0.124812 12 1 0 2.635009 1.006350 0.606599 13 1 0 2.300138 0.626283 -1.086138 14 1 0 3.632285 -0.163947 -0.258507 15 6 0 -1.014085 -1.417512 -0.994868 16 1 0 -1.236649 -2.340475 -0.460387 17 1 0 -0.129683 -1.577377 -1.609441 18 1 0 -1.853883 -1.182374 -1.646822 19 8 0 -0.472946 0.816697 -0.854715 20 8 0 -0.275072 1.994979 -0.081060 21 1 0 0.680313 2.098128 -0.129814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087969 0.000000 3 H 1.767565 1.090014 0.000000 4 H 1.767944 1.089349 1.769778 0.000000 5 C 2.164497 1.522568 2.155288 2.155417 0.000000 6 C 2.749932 2.522411 2.778490 3.473589 1.550445 7 H 3.022163 2.693822 2.496917 3.702415 2.134324 8 H 2.462689 2.690827 3.060245 3.685987 2.146292 9 C 4.151351 3.881374 4.174741 4.707190 2.569881 10 H 4.911461 4.459358 4.580543 5.232468 3.128851 11 C 4.828910 4.757749 5.285316 5.484833 3.434818 12 H 4.619229 4.797582 5.377675 5.573713 3.708894 13 H 4.927053 4.784094 5.465608 5.320383 3.399657 14 H 5.881473 5.783963 6.234720 6.524698 4.428683 15 C 3.461472 2.510813 2.768586 2.738637 1.522230 16 H 3.776638 2.779696 2.592393 3.123911 2.148924 17 H 4.300809 3.461735 3.779319 3.725165 2.165126 18 H 3.724328 2.724029 3.075154 2.499133 2.157841 19 O 2.741819 2.428394 3.367655 2.646800 1.435866 20 O 2.541143 2.813248 3.828394 3.126826 2.344049 21 H 3.297538 3.568262 4.501886 4.004299 2.806778 6 7 8 9 10 6 C 0.000000 7 H 1.092434 0.000000 8 H 1.093274 1.754244 0.000000 9 C 1.485008 2.125098 2.125372 0.000000 10 H 2.218509 2.458469 3.059893 1.081941 0.000000 11 C 2.596567 3.464171 2.759776 1.484389 2.212983 12 H 2.785117 3.679184 2.499573 2.139965 3.065382 13 H 3.057515 4.039213 3.295517 2.146800 2.766859 14 H 3.490315 4.198948 3.693122 2.146257 2.465072 15 C 2.541208 2.783596 3.461140 3.049373 3.103717 16 H 2.771054 2.570338 3.752683 3.357326 3.193099 17 H 2.796308 3.183214 3.777968 2.731544 2.588486 18 H 3.488864 3.758676 4.284007 4.059586 4.146152 19 O 2.462864 3.368070 2.737844 2.993023 3.697435 20 O 2.879848 3.843700 2.574671 3.515319 4.459407 21 H 2.929738 3.987056 2.572616 3.186675 4.179807 11 12 13 14 15 11 C 0.000000 12 H 1.094314 0.000000 13 H 1.099537 1.766904 0.000000 14 H 1.089674 1.764246 1.756147 0.000000 15 C 4.061234 4.664300 3.894804 4.868511 0.000000 16 H 4.619175 5.227757 4.658549 5.337092 1.089525 17 H 3.584776 4.385203 3.321746 4.239718 1.088771 18 H 4.913828 5.478921 4.565248 5.750013 1.088850 19 O 3.230326 3.439592 2.789231 4.262634 2.303077 20 O 3.403161 3.149418 3.084674 4.467648 3.609194 21 H 2.712845 2.356931 2.388454 3.721248 3.997378 16 17 18 19 20 16 H 0.000000 17 H 1.768620 0.000000 18 H 1.769125 1.769262 0.000000 19 O 3.272075 2.533581 2.555524 0.000000 20 O 4.456981 3.888292 3.878122 1.423392 0.000000 21 H 4.846156 4.044098 4.414200 1.870175 0.962173 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 -1.893541 0.859062 1.485914 2 6 0 -2.062966 0.038849 0.791492 3 1 0 -2.374640 -0.837132 1.360392 4 1 0 -2.869278 0.318254 0.114386 5 6 0 -0.799916 -0.273925 0.000865 6 6 0 0.366479 -0.617672 0.962759 7 1 0 0.032789 -1.468389 1.561378 8 1 0 0.480626 0.225447 1.649322 9 6 0 1.665755 -0.927293 0.313707 10 1 0 1.849810 -1.937626 -0.026804 11 6 0 2.608205 0.139824 -0.106366 12 1 0 2.644622 0.949359 0.629059 13 1 0 2.311394 0.584246 -1.067290 14 1 0 3.622266 -0.237290 -0.236180 15 6 0 -1.044878 -1.390831 -1.003973 16 1 0 -1.289474 -2.311476 -0.475153 17 1 0 -0.160564 -1.566110 -1.614455 18 1 0 -1.875983 -1.135288 -1.659380 19 8 0 -0.458401 0.831003 -0.850142 20 8 0 -0.240495 2.001294 -0.069770 21 1 0 0.717076 2.084850 -0.112798 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5723630 1.6530109 1.3223412 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 420.5830058030 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 = 420.5687557287 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.93D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p07-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 0.003897 0.002947 -0.017377 Ang= 2.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -386.796383133 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 0.000084063 0.000172540 0.000092315 2 6 0.000153361 -0.000134023 0.000078527 3 1 -0.000063200 -0.000132099 0.000101707 4 1 -0.000090686 0.000044244 -0.000152062 5 6 0.000045345 -0.000005645 0.000105966 6 6 -0.000014570 -0.000165427 -0.000263055 7 1 -0.000062983 -0.000143675 0.000094721 8 1 -0.000087480 0.000179111 0.000055228 9 6 -0.000158605 -0.000011644 0.000013948 10 1 0.000082296 -0.000181543 0.000073036 11 6 -0.000285395 -0.000014400 -0.000263632 12 1 0.000066266 0.000170490 0.000153033 13 1 -0.000140233 0.000187341 0.000011594 14 1 0.000178253 -0.000097323 0.000043120 15 6 0.000118905 0.000257152 0.000178574 16 1 -0.000046363 -0.000117449 0.000128149 17 1 0.000171366 0.000011373 -0.000054745 18 1 -0.000145204 0.000080856 -0.000095826 19 8 0.000368686 0.000026902 -0.000438830 20 8 -0.000874202 0.000060345 0.000369588 21 1 0.000700378 -0.000187125 -0.000231352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874202 RMS 0.000208841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000685515 RMS 0.000165744 Search for a local minimum. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.41D-04 DEPred=-1.58D-04 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 8.4853D-01 5.1543D-01 Trust test= 8.88D-01 RLast= 1.72D-01 DXMaxT set to 5.15D-01 ITU= 1 0 0 1 0 Eigenvalues --- 0.00327 0.00335 0.00362 0.00652 0.00801 Eigenvalues --- 0.00890 0.00912 0.01704 0.04162 0.04566 Eigenvalues --- 0.05513 0.05559 0.05571 0.05665 0.05695 Eigenvalues --- 0.05723 0.07105 0.07197 0.07782 0.09783 Eigenvalues --- 0.13161 0.15172 0.15734 0.15976 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16052 0.16146 0.16750 0.17543 0.22161 Eigenvalues --- 0.23641 0.25891 0.27574 0.29141 0.30570 Eigenvalues --- 0.32653 0.32870 0.33119 0.33433 0.33799 Eigenvalues --- 0.33892 0.33978 0.34073 0.34128 0.34168 Eigenvalues --- 0.34237 0.34310 0.34366 0.34983 0.37160 Eigenvalues --- 0.42843 0.52021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.81227713D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97480 0.05885 -0.03366 Iteration 1 RMS(Cart)= 0.00725361 RMS(Int)= 0.00001644 Iteration 2 RMS(Cart)= 0.00002520 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05596 0.00020 0.00001 0.00078 0.00079 2.05675 R2 2.05983 0.00018 0.00002 0.00071 0.00073 2.06056 R3 2.05857 0.00017 0.00002 0.00067 0.00070 2.05927 R4 2.87724 -0.00002 0.00011 0.00032 0.00043 2.87766 R5 2.92992 -0.00036 0.00018 -0.00062 -0.00044 2.92947 R6 2.87660 -0.00029 0.00010 -0.00055 -0.00045 2.87615 R7 2.71339 0.00014 0.00006 0.00060 0.00065 2.71405 R8 2.06440 0.00018 0.00001 0.00073 0.00073 2.06514 R9 2.06599 0.00017 0.00004 0.00062 0.00065 2.06664 R10 2.80626 -0.00025 0.00008 -0.00020 -0.00012 2.80614 R11 2.04457 0.00016 0.00002 0.00064 0.00066 2.04524 R12 2.80509 0.00009 0.00007 0.00062 0.00069 2.80578 R13 2.06795 0.00023 0.00003 0.00084 0.00087 2.06882 R14 2.07782 0.00010 0.00002 0.00058 0.00060 2.07842 R15 2.05918 0.00019 0.00002 0.00074 0.00076 2.05995 R16 2.05890 0.00017 0.00002 0.00066 0.00068 2.05958 R17 2.05748 0.00017 0.00002 0.00066 0.00068 2.05816 R18 2.05763 0.00019 0.00002 0.00072 0.00074 2.05837 R19 2.68982 -0.00005 -0.00010 0.00050 0.00040 2.69022 R20 1.81824 0.00069 0.00005 0.00159 0.00163 1.81988 A1 1.89364 0.00003 -0.00002 0.00023 0.00021 1.89384 A2 1.89508 0.00006 -0.00003 0.00003 -0.00001 1.89507 A3 1.93598 -0.00009 0.00004 -0.00058 -0.00053 1.93545 A4 1.89535 0.00002 -0.00003 0.00020 0.00017 1.89552 A5 1.92104 0.00007 0.00001 0.00066 0.00067 1.92171 A6 1.92191 -0.00008 0.00003 -0.00052 -0.00049 1.92142 A7 1.92566 -0.00010 0.00000 -0.00043 -0.00043 1.92523 A8 1.93907 0.00007 -0.00002 0.00077 0.00075 1.93983 A9 1.92515 0.00012 0.00005 0.00048 0.00053 1.92568 A10 1.94757 0.00005 0.00006 -0.00024 -0.00018 1.94739 A11 1.93839 -0.00005 -0.00007 -0.00003 -0.00010 1.93829 A12 1.78407 -0.00009 -0.00002 -0.00052 -0.00054 1.78353 A13 1.85753 0.00019 0.00003 0.00120 0.00123 1.85876 A14 1.87252 -0.00004 -0.00002 -0.00140 -0.00143 1.87109 A15 2.01892 -0.00042 0.00010 -0.00145 -0.00135 2.01757 A16 1.86327 -0.00003 -0.00010 0.00049 0.00040 1.86367 A17 1.92238 0.00019 0.00009 0.00131 0.00140 1.92378 A18 1.92188 0.00014 -0.00012 -0.00002 -0.00014 1.92174 A19 2.07270 0.00023 0.00000 0.00053 0.00053 2.07323 A20 2.12857 -0.00051 -0.00003 -0.00152 -0.00154 2.12703 A21 2.06490 0.00027 0.00002 0.00061 0.00063 2.06553 A22 1.94202 0.00002 0.00000 -0.00001 -0.00001 1.94201 A23 1.94604 0.00004 0.00001 0.00052 0.00053 1.94657 A24 1.95602 -0.00006 0.00005 -0.00029 -0.00024 1.95578 A25 1.87266 -0.00008 -0.00003 -0.00044 -0.00047 1.87219 A26 1.88085 -0.00003 -0.00005 -0.00059 -0.00064 1.88021 A27 1.86187 0.00011 0.00002 0.00080 0.00082 1.86268 A28 1.91318 -0.00005 0.00003 -0.00027 -0.00023 1.91294 A29 1.93643 -0.00007 0.00005 -0.00039 -0.00034 1.93609 A30 1.92620 -0.00003 0.00000 -0.00007 -0.00007 1.92613 A31 1.89490 0.00006 -0.00003 0.00032 0.00030 1.89519 A32 1.89559 0.00004 -0.00002 0.00019 0.00017 1.89576 A33 1.89677 0.00006 -0.00004 0.00024 0.00020 1.89697 A34 1.92215 -0.00040 0.00036 -0.00213 -0.00176 1.92038 A35 1.77138 -0.00059 0.00037 -0.00365 -0.00328 1.76810 D1 1.00427 -0.00001 -0.00031 0.00278 0.00247 1.00674 D2 -3.10944 0.00003 -0.00024 0.00271 0.00246 -3.10698 D3 -1.14379 0.00004 -0.00025 0.00278 0.00253 -1.14126 D4 -1.09161 -0.00003 -0.00032 0.00243 0.00212 -1.08949 D5 1.07787 0.00001 -0.00025 0.00236 0.00211 1.07998 D6 3.04352 0.00002 -0.00026 0.00243 0.00218 3.04569 D7 3.10252 -0.00005 -0.00030 0.00210 0.00180 3.10432 D8 -1.01119 0.00000 -0.00024 0.00203 0.00179 -1.00940 D9 0.95446 0.00000 -0.00024 0.00210 0.00186 0.95632 D10 1.01280 0.00003 0.00342 0.00351 0.00693 1.01972 D11 -0.97672 0.00000 0.00353 0.00303 0.00656 -0.97016 D12 -3.12900 0.00014 0.00363 0.00515 0.00878 -3.12023 D13 -1.15179 -0.00002 0.00340 0.00300 0.00640 -1.14539 D14 -3.14130 -0.00005 0.00351 0.00252 0.00603 -3.13527 D15 0.98960 0.00009 0.00361 0.00464 0.00825 0.99785 D16 -3.13007 0.00009 0.00343 0.00380 0.00723 -3.12284 D17 1.16361 0.00005 0.00354 0.00332 0.00686 1.17046 D18 -0.98868 0.00020 0.00364 0.00544 0.00908 -0.97960 D19 -1.11662 0.00006 -0.00044 0.00398 0.00355 -1.11307 D20 3.07395 0.00007 -0.00046 0.00400 0.00354 3.07749 D21 0.97046 0.00006 -0.00044 0.00400 0.00356 0.97402 D22 1.04039 0.00002 -0.00041 0.00381 0.00341 1.04380 D23 -1.05223 0.00003 -0.00043 0.00383 0.00340 -1.04883 D24 3.12746 0.00002 -0.00041 0.00383 0.00342 3.13089 D25 3.11313 -0.00007 -0.00047 0.00337 0.00290 3.11603 D26 1.02051 -0.00006 -0.00049 0.00339 0.00289 1.02341 D27 -1.08298 -0.00006 -0.00048 0.00339 0.00291 -1.08006 D28 1.03967 0.00001 0.00210 -0.00512 -0.00302 1.03665 D29 -1.10094 0.00009 0.00212 -0.00489 -0.00277 -1.10371 D30 3.10303 0.00010 0.00209 -0.00430 -0.00221 3.10082 D31 -1.48375 -0.00014 -0.00010 -0.00494 -0.00503 -1.48878 D32 1.45724 -0.00019 -0.00011 -0.00706 -0.00717 1.45007 D33 0.62292 -0.00005 0.00009 -0.00337 -0.00329 0.61964 D34 -2.71927 -0.00009 0.00007 -0.00549 -0.00542 -2.72469 D35 2.67331 0.00011 -0.00005 -0.00200 -0.00204 2.67127 D36 -0.66888 0.00007 -0.00006 -0.00412 -0.00418 -0.67306 D37 0.68785 0.00009 0.00005 0.00813 0.00819 0.69604 D38 -1.40219 0.00015 0.00009 0.00835 0.00844 -1.39375 D39 2.79517 0.00002 0.00002 0.00717 0.00719 2.80236 D40 -2.65348 0.00004 0.00004 0.00601 0.00605 -2.64743 D41 1.53967 0.00011 0.00007 0.00623 0.00630 1.54597 D42 -0.54616 -0.00002 0.00000 0.00505 0.00506 -0.54110 D43 1.85894 0.00003 0.00366 0.00085 0.00451 1.86346 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.024869 0.001800 NO RMS Displacement 0.007254 0.001200 NO Predicted change in Energy=-9.015388D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.890266 0.831689 1.486025 2 6 0 -2.049371 0.002761 0.798891 3 1 0 -2.342727 -0.874288 1.376558 4 1 0 -2.864250 0.262909 0.123778 5 6 0 -0.785218 -0.293350 0.003193 6 6 0 0.391255 -0.611741 0.961154 7 1 0 0.078695 -1.469204 1.562257 8 1 0 0.489000 0.235193 1.646102 9 6 0 1.694233 -0.891608 0.306177 10 1 0 1.901782 -1.898425 -0.032348 11 6 0 2.605542 0.198735 -0.124126 12 1 0 2.630705 1.008898 0.611763 13 1 0 2.286977 0.636884 -1.081318 14 1 0 3.627457 -0.153539 -0.265049 15 6 0 -1.015492 -1.419747 -0.994135 16 1 0 -1.245155 -2.340891 -0.458788 17 1 0 -0.129487 -1.585242 -1.605534 18 1 0 -1.852041 -1.180552 -1.649434 19 8 0 -0.466102 0.812149 -0.856306 20 8 0 -0.267881 1.990289 -0.082135 21 1 0 0.688507 2.091050 -0.133207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088387 0.000000 3 H 1.768350 1.090400 0.000000 4 H 1.768579 1.089717 1.770497 0.000000 5 C 2.164632 1.522793 2.156259 2.155537 0.000000 6 C 2.750331 2.522023 2.777796 3.473403 1.550210 7 H 3.029311 2.697791 2.500339 3.705451 2.135336 8 H 2.458117 2.686097 3.053241 3.682733 2.145260 9 C 4.148545 3.880365 4.176489 4.705948 2.568538 10 H 4.913105 4.462855 4.587999 5.235533 3.130096 11 C 4.817210 4.749588 5.280985 5.475784 3.428646 12 H 4.608136 4.790662 5.372739 5.566791 3.706041 13 H 4.906991 4.768775 5.455177 5.303514 3.388198 14 H 5.872155 5.777783 6.233575 6.516662 4.423031 15 C 3.461991 2.511449 2.771148 2.738424 1.521992 16 H 3.776735 2.778709 2.593084 3.120998 2.148812 17 H 4.301119 3.462509 3.781105 3.726273 2.164941 18 H 3.725812 2.726439 3.080779 2.500486 2.157873 19 O 2.741375 2.429306 3.369194 2.648272 1.436211 20 O 2.536456 2.810726 3.826038 3.125279 2.343059 21 H 3.295143 3.567314 4.501222 4.003776 2.806392 6 7 8 9 10 6 C 0.000000 7 H 1.092823 0.000000 8 H 1.093621 1.755092 0.000000 9 C 1.484947 2.126338 2.125480 0.000000 10 H 2.219074 2.459806 3.060306 1.082292 0.000000 11 C 2.595721 3.465669 2.759491 1.484754 2.213996 12 H 2.786338 3.682008 2.501076 2.140628 3.065735 13 H 3.053607 4.037401 3.291337 2.147738 2.770650 14 H 3.490920 4.202825 3.695068 2.146719 2.465102 15 C 2.540663 2.781157 3.460228 3.051615 3.108804 16 H 2.772009 2.568471 3.751541 3.365352 3.206376 17 H 2.794058 3.176744 3.777518 2.731615 2.588253 18 H 3.488709 3.758460 4.283149 4.060045 4.149880 19 O 2.462861 3.369098 2.739917 2.986838 3.692288 20 O 2.879839 3.846067 2.576826 3.507992 4.453314 21 H 2.931052 3.990222 2.578749 3.178174 4.171105 11 12 13 14 15 11 C 0.000000 12 H 1.094774 0.000000 13 H 1.099853 1.767220 0.000000 14 H 1.090076 1.764533 1.757256 0.000000 15 C 4.060578 4.666046 3.891483 4.867426 0.000000 16 H 4.624886 5.233494 4.661614 5.344567 1.089885 17 H 3.585739 4.389149 3.324446 4.238077 1.089129 18 H 4.909078 5.477382 4.556018 5.744230 1.089240 19 O 3.216732 3.432805 2.767814 4.247277 2.302648 20 O 3.386442 3.137901 3.058982 4.450069 3.608186 21 H 2.693690 2.344817 2.359793 3.700404 3.996312 16 17 18 19 20 16 H 0.000000 17 H 1.769392 0.000000 18 H 1.769841 1.769998 0.000000 19 O 3.272095 2.534193 2.553573 0.000000 20 O 4.456013 3.888999 3.875592 1.423603 0.000000 21 H 4.846355 4.043758 4.410976 1.868578 0.963037 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 -1.885289 0.872734 1.483950 2 6 0 -2.061416 0.051744 0.791462 3 1 0 -2.379774 -0.820741 1.362768 4 1 0 -2.865868 0.335862 0.113511 5 6 0 -0.800813 -0.271744 0.000807 6 6 0 0.362130 -0.624672 0.963177 7 1 0 0.024939 -1.477220 1.557926 8 1 0 0.477380 0.215871 1.653257 9 6 0 1.661193 -0.933647 0.313533 10 1 0 1.845262 -1.943531 -0.029405 11 6 0 2.601854 0.135767 -0.105999 12 1 0 2.643350 0.941100 0.634437 13 1 0 2.299535 0.586880 -1.062438 14 1 0 3.615362 -0.241284 -0.243479 15 6 0 -1.053872 -1.386663 -1.003871 16 1 0 -1.309434 -2.304600 -0.474789 17 1 0 -0.169011 -1.571071 -1.611503 18 1 0 -1.880618 -1.123052 -1.662236 19 8 0 -0.449459 0.829975 -0.850937 20 8 0 -0.225943 1.998616 -0.069296 21 1 0 0.732932 2.075616 -0.114789 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5737961 1.6569682 1.3254457 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 420.7576945856 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 = 420.7434325751 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.93D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p07-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000098 0.000034 0.002321 Ang= -0.27 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -386.796393550 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 0.000010608 -0.000069139 -0.000077330 2 6 0.000019055 0.000004120 -0.000021743 3 1 0.000054629 0.000055015 -0.000067547 4 1 0.000034892 -0.000016379 0.000034413 5 6 -0.000075009 -0.000080413 -0.000047571 6 6 0.000007132 0.000036673 -0.000023319 7 1 0.000018676 0.000074272 -0.000105279 8 1 0.000001617 -0.000034164 0.000003097 9 6 -0.000033510 -0.000054436 -0.000094900 10 1 0.000067025 0.000070597 0.000152282 11 6 -0.000016474 -0.000023461 -0.000145121 12 1 0.000040841 -0.000053351 0.000038011 13 1 -0.000047843 -0.000023897 0.000123822 14 1 -0.000098439 0.000021889 0.000011725 15 6 -0.000003077 -0.000000216 0.000058046 16 1 0.000008436 0.000054048 -0.000036409 17 1 -0.000040959 0.000013241 0.000047561 18 1 0.000054081 -0.000003071 0.000048402 19 8 -0.000150472 -0.000099256 0.000069951 20 8 0.000314553 0.000097113 -0.000018756 21 1 -0.000165765 0.000030816 0.000050667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314553 RMS 0.000075139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173727 RMS 0.000058248 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= -1.04D-05 DEPred=-9.02D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-02 DXNew= 8.6685D-01 1.0159D-01 Trust test= 1.16D+00 RLast= 3.39D-02 DXMaxT set to 5.15D-01 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00315 0.00334 0.00367 0.00521 0.00745 Eigenvalues --- 0.00860 0.00925 0.01723 0.04172 0.04568 Eigenvalues --- 0.05510 0.05560 0.05582 0.05663 0.05697 Eigenvalues --- 0.05744 0.07066 0.07182 0.07757 0.09766 Eigenvalues --- 0.13156 0.15307 0.15752 0.15978 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16035 Eigenvalues --- 0.16078 0.16212 0.17013 0.17774 0.22117 Eigenvalues --- 0.23036 0.25427 0.27450 0.29269 0.30475 Eigenvalues --- 0.32819 0.33047 0.33236 0.33521 0.33805 Eigenvalues --- 0.33926 0.34076 0.34122 0.34165 0.34232 Eigenvalues --- 0.34298 0.34358 0.34908 0.36830 0.39204 Eigenvalues --- 0.43328 0.54905 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.28204183D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03602 -0.02342 0.01202 -0.02462 Iteration 1 RMS(Cart)= 0.00421002 RMS(Int)= 0.00000803 Iteration 2 RMS(Cart)= 0.00001223 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05675 -0.00010 0.00007 -0.00010 -0.00003 2.05673 R2 2.06056 -0.00009 0.00007 -0.00011 -0.00003 2.06052 R3 2.05927 -0.00005 0.00007 0.00001 0.00008 2.05935 R4 2.87766 -0.00017 0.00018 -0.00045 -0.00028 2.87739 R5 2.92947 -0.00008 0.00017 -0.00019 -0.00003 2.92944 R6 2.87615 -0.00013 0.00012 -0.00053 -0.00041 2.87574 R7 2.71405 -0.00004 0.00005 -0.00009 -0.00003 2.71401 R8 2.06514 -0.00012 0.00007 -0.00023 -0.00015 2.06498 R9 2.06664 -0.00002 0.00009 0.00010 0.00019 2.06684 R10 2.80614 -0.00011 0.00010 -0.00025 -0.00015 2.80599 R11 2.04524 -0.00010 0.00008 -0.00015 -0.00007 2.04516 R12 2.80578 -0.00014 0.00013 -0.00022 -0.00009 2.80569 R13 2.06882 -0.00001 0.00009 0.00020 0.00028 2.06911 R14 2.07842 -0.00010 0.00007 -0.00016 -0.00009 2.07833 R15 2.05995 -0.00010 0.00008 -0.00015 -0.00007 2.05988 R16 2.05958 -0.00006 0.00007 -0.00005 0.00002 2.05960 R17 2.05816 -0.00006 0.00007 -0.00002 0.00005 2.05821 R18 2.05837 -0.00007 0.00008 -0.00004 0.00004 2.05840 R19 2.69022 0.00014 -0.00004 -0.00014 -0.00018 2.69004 R20 1.81988 -0.00017 0.00016 0.00006 0.00022 1.82010 A1 1.89384 0.00004 -0.00002 0.00023 0.00021 1.89405 A2 1.89507 0.00001 -0.00004 0.00012 0.00008 1.89516 A3 1.93545 -0.00003 0.00003 -0.00032 -0.00029 1.93516 A4 1.89552 0.00002 -0.00002 0.00011 0.00009 1.89561 A5 1.92171 -0.00006 0.00005 -0.00020 -0.00014 1.92157 A6 1.92142 0.00002 0.00000 0.00007 0.00007 1.92149 A7 1.92523 0.00002 -0.00003 -0.00015 -0.00018 1.92505 A8 1.93983 -0.00003 0.00006 0.00003 0.00009 1.93991 A9 1.92568 0.00000 0.00006 -0.00003 0.00003 1.92571 A10 1.94739 0.00000 0.00009 -0.00025 -0.00016 1.94722 A11 1.93829 -0.00004 -0.00015 0.00004 -0.00012 1.93818 A12 1.78353 0.00004 -0.00003 0.00040 0.00037 1.78390 A13 1.85876 0.00000 0.00006 0.00006 0.00012 1.85888 A14 1.87109 0.00000 -0.00007 -0.00011 -0.00018 1.87091 A15 2.01757 -0.00002 0.00004 -0.00032 -0.00028 2.01729 A16 1.86367 0.00000 -0.00006 0.00014 0.00008 1.86375 A17 1.92378 0.00000 0.00012 0.00004 0.00016 1.92394 A18 1.92174 0.00001 -0.00010 0.00022 0.00012 1.92186 A19 2.07323 0.00009 0.00002 0.00057 0.00058 2.07381 A20 2.12703 -0.00014 -0.00007 -0.00085 -0.00092 2.12611 A21 2.06553 0.00005 0.00004 0.00037 0.00041 2.06594 A22 1.94201 -0.00003 0.00002 -0.00028 -0.00026 1.94174 A23 1.94657 -0.00005 0.00004 -0.00017 -0.00014 1.94644 A24 1.95578 0.00001 0.00002 0.00007 0.00010 1.95588 A25 1.87219 0.00003 -0.00005 0.00023 0.00018 1.87236 A26 1.88021 -0.00001 -0.00006 -0.00044 -0.00050 1.87971 A27 1.86268 0.00005 0.00002 0.00062 0.00065 1.86333 A28 1.91294 0.00001 0.00001 0.00008 0.00008 1.91303 A29 1.93609 -0.00002 0.00004 -0.00021 -0.00017 1.93592 A30 1.92613 -0.00002 0.00002 -0.00009 -0.00007 1.92605 A31 1.89519 0.00000 -0.00001 0.00010 0.00009 1.89528 A32 1.89576 0.00000 -0.00001 0.00005 0.00004 1.89580 A33 1.89697 0.00002 -0.00004 0.00008 0.00003 1.89701 A34 1.92038 0.00014 0.00000 0.00036 0.00036 1.92074 A35 1.76810 0.00012 0.00008 0.00051 0.00059 1.76869 D1 1.00674 -0.00001 -0.00006 0.00178 0.00173 1.00847 D2 -3.10698 -0.00001 0.00008 0.00138 0.00145 -3.10552 D3 -1.14126 0.00002 0.00011 0.00186 0.00197 -1.13929 D4 -1.08949 0.00000 -0.00008 0.00183 0.00175 -1.08775 D5 1.07998 -0.00001 0.00005 0.00142 0.00147 1.08145 D6 3.04569 0.00002 0.00009 0.00190 0.00199 3.04768 D7 3.10432 0.00000 -0.00009 0.00178 0.00169 3.10601 D8 -1.00940 0.00000 0.00005 0.00137 0.00142 -1.00798 D9 0.95632 0.00002 0.00008 0.00185 0.00193 0.95825 D10 1.01972 0.00000 0.00118 -0.00232 -0.00114 1.01859 D11 -0.97016 0.00000 0.00125 -0.00245 -0.00120 -0.97136 D12 -3.12023 0.00000 0.00141 -0.00243 -0.00102 -3.12125 D13 -1.14539 0.00002 0.00106 -0.00207 -0.00101 -1.14640 D14 -3.13527 0.00001 0.00113 -0.00221 -0.00107 -3.13635 D15 0.99785 0.00001 0.00129 -0.00219 -0.00089 0.99695 D16 -3.12284 0.00000 0.00113 -0.00243 -0.00130 -3.12414 D17 1.17046 -0.00001 0.00120 -0.00257 -0.00136 1.16910 D18 -0.97960 -0.00001 0.00136 -0.00255 -0.00118 -0.98078 D19 -1.11307 0.00000 -0.00007 0.00237 0.00230 -1.11077 D20 3.07749 0.00000 -0.00009 0.00233 0.00224 3.07973 D21 0.97402 0.00000 -0.00007 0.00243 0.00235 0.97638 D22 1.04380 0.00001 0.00000 0.00202 0.00202 1.04581 D23 -1.04883 0.00001 -0.00002 0.00198 0.00196 -1.04687 D24 3.13089 0.00002 0.00000 0.00208 0.00207 3.13296 D25 3.11603 -0.00001 -0.00015 0.00217 0.00202 3.11805 D26 1.02341 -0.00001 -0.00017 0.00213 0.00196 1.02536 D27 -1.08006 -0.00001 -0.00016 0.00223 0.00207 -1.07799 D28 1.03665 0.00007 0.00104 0.00234 0.00338 1.04003 D29 -1.10371 0.00006 0.00114 0.00252 0.00366 -1.10005 D30 3.10082 0.00006 0.00112 0.00257 0.00369 3.10451 D31 -1.48878 -0.00003 -0.00045 -0.00583 -0.00627 -1.49506 D32 1.45007 -0.00003 -0.00051 -0.00526 -0.00577 1.44431 D33 0.61964 -0.00004 -0.00024 -0.00595 -0.00619 0.61345 D34 -2.72469 -0.00004 -0.00030 -0.00538 -0.00568 -2.73037 D35 2.67127 -0.00003 -0.00030 -0.00562 -0.00592 2.66535 D36 -0.67306 -0.00002 -0.00036 -0.00505 -0.00541 -0.67848 D37 0.69604 0.00005 0.00034 0.00776 0.00810 0.70414 D38 -1.39375 0.00006 0.00037 0.00777 0.00814 -1.38561 D39 2.80236 0.00002 0.00029 0.00705 0.00734 2.80971 D40 -2.64743 0.00006 0.00027 0.00835 0.00862 -2.63881 D41 1.54597 0.00007 0.00030 0.00836 0.00866 1.55463 D42 -0.54110 0.00003 0.00023 0.00764 0.00786 -0.53324 D43 1.86346 -0.00001 0.00086 -0.00498 -0.00412 1.85934 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.019345 0.001800 NO RMS Displacement 0.004210 0.001200 NO Predicted change in Energy=-2.514025D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.891748 0.832007 1.484362 2 6 0 -2.049715 0.002330 0.797894 3 1 0 -2.342320 -0.874650 1.376012 4 1 0 -2.864496 0.261052 0.122042 5 6 0 -0.784793 -0.292932 0.003386 6 6 0 0.390601 -0.611591 0.962558 7 1 0 0.077210 -1.468679 1.563616 8 1 0 0.487971 0.235687 1.647298 9 6 0 1.693872 -0.892008 0.308584 10 1 0 1.904231 -1.899992 -0.024569 11 6 0 2.601738 0.198953 -0.127241 12 1 0 2.630850 1.008962 0.608894 13 1 0 2.276740 0.636993 -1.082264 14 1 0 3.623120 -0.152386 -0.273963 15 6 0 -1.013489 -1.418846 -0.994520 16 1 0 -1.245590 -2.339843 -0.459955 17 1 0 -0.125899 -1.585051 -1.603473 18 1 0 -1.847979 -1.178619 -1.652096 19 8 0 -0.464859 0.813286 -0.854853 20 8 0 -0.263129 1.990013 -0.079620 21 1 0 0.693850 2.087282 -0.128572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088373 0.000000 3 H 1.768455 1.090381 0.000000 4 H 1.768655 1.089761 1.770573 0.000000 5 C 2.164285 1.522647 2.156012 2.155491 0.000000 6 C 2.750522 2.521737 2.776508 3.473273 1.550195 7 H 3.029230 2.697037 2.498437 3.704556 2.135357 8 H 2.458701 2.686223 3.052375 3.683216 2.145184 9 C 4.148656 3.879911 4.174990 4.705641 2.568232 10 H 4.914280 4.464187 4.587607 5.237591 3.132773 11 C 4.815541 4.746636 5.277887 5.472267 3.424559 12 H 4.609951 4.791317 5.372977 5.567335 3.705156 13 H 4.899173 4.759833 5.446458 5.293769 3.378814 14 H 5.871499 5.775281 6.231416 6.512826 4.418865 15 C 3.461580 2.511226 2.771527 2.737699 1.521775 16 H 3.776045 2.777513 2.592369 3.118370 2.148688 17 H 4.300595 3.462285 3.780809 3.726314 2.164650 18 H 3.725842 2.727231 3.083213 2.500705 2.157644 19 O 2.740125 2.429196 3.369086 2.649064 1.436193 20 O 2.537601 2.812971 3.827296 3.130029 2.343259 21 H 3.295844 3.568265 4.500571 4.007461 2.805213 6 7 8 9 10 6 C 0.000000 7 H 1.092742 0.000000 8 H 1.093723 1.755161 0.000000 9 C 1.484867 2.126324 2.125570 0.000000 10 H 2.219340 2.458937 3.059748 1.082254 0.000000 11 C 2.594951 3.466011 2.760135 1.484708 2.214187 12 H 2.787470 3.683921 2.503631 2.140514 3.064517 13 H 3.049227 4.033916 3.288047 2.147566 2.773766 14 H 3.491280 4.205093 3.697432 2.146718 2.463920 15 C 2.540331 2.781397 3.459923 3.050482 3.112137 16 H 2.772638 2.569741 3.752213 3.365608 3.210047 17 H 2.792654 3.175729 3.776167 2.729073 2.591053 18 H 3.488435 3.759161 4.282864 4.058463 4.153108 19 O 2.462736 3.369005 2.739026 2.986927 3.696463 20 O 2.877820 3.844296 2.573725 3.505225 4.453383 21 H 2.926849 3.986052 2.573812 3.172904 4.168236 11 12 13 14 15 11 C 0.000000 12 H 1.094923 0.000000 13 H 1.099806 1.767419 0.000000 14 H 1.090040 1.764303 1.757614 0.000000 15 C 4.054542 4.663303 3.880693 4.860171 0.000000 16 H 4.621484 5.232946 4.653561 5.340777 1.089893 17 H 3.577979 4.384420 3.313883 4.227915 1.089157 18 H 4.901313 5.473344 4.542518 5.734573 1.089261 19 O 3.211050 3.429906 2.756658 4.240463 2.302806 20 O 3.378998 3.132352 3.047441 4.441911 3.608379 21 H 2.684367 2.336365 2.349129 3.690240 3.994722 16 17 18 19 20 16 H 0.000000 17 H 1.769478 0.000000 18 H 1.769890 1.770060 0.000000 19 O 3.272263 2.535222 2.552706 0.000000 20 O 4.456180 3.888708 3.876166 1.423505 0.000000 21 H 4.844655 4.041454 4.410004 1.868998 0.963154 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 -1.887275 0.874776 1.480705 2 6 0 -2.062592 0.053028 0.788932 3 1 0 -2.381234 -0.819046 1.360671 4 1 0 -2.866370 0.336272 0.109746 5 6 0 -0.801040 -0.270819 0.000221 6 6 0 0.359989 -0.624790 0.964493 7 1 0 0.020946 -1.476558 1.559157 8 1 0 0.475196 0.216133 1.654280 9 6 0 1.659425 -0.935517 0.316613 10 1 0 1.845589 -1.946881 -0.020666 11 6 0 2.597807 0.133778 -0.108129 12 1 0 2.643509 0.938949 0.632458 13 1 0 2.289940 0.585022 -1.062681 14 1 0 3.610603 -0.243157 -0.250786 15 6 0 -1.052880 -1.385258 -1.004967 16 1 0 -1.311923 -2.302677 -0.476662 17 1 0 -0.166290 -1.571270 -1.609633 18 1 0 -1.876950 -1.120087 -1.666089 19 8 0 -0.447479 0.831151 -0.850253 20 8 0 -0.219957 1.998234 -0.067619 21 1 0 0.739494 2.070914 -0.110497 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5740237 1.6592634 1.3270830 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 420.8653094530 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 = 420.8510377302 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.92D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p07-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000086 0.000294 0.000554 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -386.796397072 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 -0.000005770 -0.000059658 -0.000051967 2 6 -0.000028493 0.000046630 -0.000040390 3 1 0.000028833 0.000065588 -0.000048177 4 1 0.000052449 -0.000017799 0.000057514 5 6 -0.000017917 -0.000048047 0.000083180 6 6 -0.000013550 0.000018324 0.000004192 7 1 0.000022254 0.000057910 -0.000090996 8 1 0.000000225 -0.000081191 -0.000022064 9 6 -0.000005234 -0.000025720 -0.000087203 10 1 0.000049795 0.000069460 0.000150842 11 6 0.000082525 -0.000020838 -0.000073454 12 1 0.000028837 -0.000064554 -0.000002358 13 1 0.000016155 -0.000026404 0.000107066 14 1 -0.000110785 0.000026277 -0.000016618 15 6 -0.000002462 -0.000014561 -0.000050995 16 1 0.000013003 0.000064597 -0.000039560 17 1 -0.000066878 -0.000001904 0.000043076 18 1 0.000053432 -0.000020607 0.000050525 19 8 -0.000112270 -0.000084580 -0.000006017 20 8 0.000270262 0.000125550 0.000015532 21 1 -0.000254410 -0.000008475 0.000017873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270262 RMS 0.000072433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256466 RMS 0.000055746 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= -3.52D-06 DEPred=-2.51D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-02 DXNew= 8.6685D-01 8.1733D-02 Trust test= 1.40D+00 RLast= 2.72D-02 DXMaxT set to 5.15D-01 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00215 0.00333 0.00348 0.00383 0.00738 Eigenvalues --- 0.00864 0.00953 0.01763 0.04255 0.04493 Eigenvalues --- 0.05534 0.05570 0.05587 0.05665 0.05698 Eigenvalues --- 0.05758 0.07114 0.07188 0.08046 0.09787 Eigenvalues --- 0.13157 0.15199 0.15750 0.15982 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16045 Eigenvalues --- 0.16114 0.16182 0.16974 0.17834 0.21918 Eigenvalues --- 0.25888 0.26280 0.28530 0.29329 0.30752 Eigenvalues --- 0.33014 0.33056 0.33387 0.33764 0.33907 Eigenvalues --- 0.34017 0.34090 0.34156 0.34185 0.34264 Eigenvalues --- 0.34307 0.34586 0.34903 0.36733 0.39311 Eigenvalues --- 0.43685 0.57836 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.34531956D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.66261 -0.69980 0.02394 -0.00087 0.01412 Iteration 1 RMS(Cart)= 0.00431138 RMS(Int)= 0.00001494 Iteration 2 RMS(Cart)= 0.00001782 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05673 -0.00008 -0.00008 -0.00002 -0.00010 2.05662 R2 2.06052 -0.00008 -0.00008 -0.00007 -0.00015 2.06037 R3 2.05935 -0.00008 -0.00001 -0.00006 -0.00007 2.05928 R4 2.87739 -0.00008 -0.00031 0.00008 -0.00022 2.87716 R5 2.92944 0.00004 -0.00012 0.00030 0.00018 2.92963 R6 2.87574 -0.00002 -0.00035 -0.00002 -0.00037 2.87537 R7 2.71401 -0.00001 -0.00006 -0.00003 -0.00009 2.71392 R8 2.06498 -0.00010 -0.00016 -0.00015 -0.00031 2.06467 R9 2.06684 -0.00008 0.00005 0.00001 0.00006 2.06690 R10 2.80599 0.00003 -0.00017 0.00019 0.00002 2.80602 R11 2.04516 -0.00010 -0.00011 -0.00015 -0.00026 2.04491 R12 2.80569 -0.00005 -0.00016 0.00016 0.00001 2.80570 R13 2.06911 -0.00005 0.00012 0.00013 0.00025 2.06936 R14 2.07833 -0.00011 -0.00012 -0.00024 -0.00035 2.07798 R15 2.05988 -0.00011 -0.00011 -0.00016 -0.00027 2.05961 R16 2.05960 -0.00008 -0.00005 -0.00007 -0.00012 2.05948 R17 2.05821 -0.00008 -0.00002 -0.00005 -0.00007 2.05814 R18 2.05840 -0.00008 -0.00004 -0.00003 -0.00006 2.05834 R19 2.69004 0.00012 -0.00011 -0.00009 -0.00020 2.68984 R20 1.82010 -0.00026 0.00002 -0.00006 -0.00005 1.82005 A1 1.89405 0.00001 0.00015 -0.00001 0.00014 1.89419 A2 1.89516 0.00000 0.00008 -0.00006 0.00002 1.89518 A3 1.93516 -0.00001 -0.00020 -0.00012 -0.00032 1.93484 A4 1.89561 0.00000 0.00007 -0.00002 0.00005 1.89566 A5 1.92157 -0.00002 -0.00014 0.00013 -0.00001 1.92155 A6 1.92149 0.00002 0.00005 0.00008 0.00013 1.92162 A7 1.92505 0.00001 -0.00009 -0.00011 -0.00020 1.92485 A8 1.93991 0.00002 0.00001 0.00024 0.00025 1.94016 A9 1.92571 -0.00006 -0.00002 -0.00051 -0.00053 1.92518 A10 1.94722 -0.00003 -0.00016 0.00020 0.00004 1.94726 A11 1.93818 0.00006 0.00003 0.00041 0.00044 1.93862 A12 1.78390 0.00000 0.00027 -0.00024 0.00002 1.78392 A13 1.85888 -0.00008 0.00002 -0.00038 -0.00036 1.85852 A14 1.87091 -0.00004 -0.00005 -0.00023 -0.00029 1.87063 A15 2.01729 0.00020 -0.00019 0.00109 0.00090 2.01818 A16 1.86375 0.00003 0.00008 -0.00018 -0.00010 1.86365 A17 1.92394 -0.00008 0.00002 -0.00032 -0.00030 1.92364 A18 1.92186 -0.00005 0.00014 -0.00007 0.00007 1.92193 A19 2.07381 -0.00004 0.00037 0.00026 0.00063 2.07444 A20 2.12611 0.00009 -0.00054 0.00018 -0.00037 2.12575 A21 2.06594 -0.00004 0.00024 0.00044 0.00067 2.06661 A22 1.94174 -0.00002 -0.00019 -0.00015 -0.00033 1.94141 A23 1.94644 0.00000 -0.00012 0.00025 0.00013 1.94656 A24 1.95588 0.00000 0.00006 0.00000 0.00005 1.95593 A25 1.87236 0.00001 0.00016 -0.00012 0.00004 1.87240 A26 1.87971 0.00000 -0.00029 -0.00027 -0.00056 1.87915 A27 1.86333 0.00000 0.00041 0.00029 0.00069 1.86403 A28 1.91303 0.00000 0.00006 -0.00016 -0.00010 1.91293 A29 1.93592 0.00002 -0.00013 0.00023 0.00010 1.93602 A30 1.92605 0.00000 -0.00006 0.00003 -0.00003 1.92602 A31 1.89528 -0.00001 0.00006 -0.00004 0.00002 1.89530 A32 1.89580 0.00000 0.00003 -0.00008 -0.00005 1.89575 A33 1.89701 0.00000 0.00005 0.00002 0.00007 1.89707 A34 1.92074 0.00009 0.00031 -0.00023 0.00007 1.92082 A35 1.76869 0.00003 0.00042 -0.00043 -0.00001 1.76868 D1 1.00847 0.00002 0.00112 0.00055 0.00167 1.01013 D2 -3.10552 0.00000 0.00085 0.00090 0.00175 -3.10378 D3 -1.13929 -0.00003 0.00116 0.00045 0.00161 -1.13768 D4 -1.08775 0.00002 0.00116 0.00055 0.00171 -1.08604 D5 1.08145 0.00001 0.00088 0.00090 0.00179 1.08324 D6 3.04768 -0.00002 0.00120 0.00046 0.00165 3.04934 D7 3.10601 0.00002 0.00113 0.00044 0.00157 3.10758 D8 -1.00798 0.00001 0.00085 0.00080 0.00165 -1.00633 D9 0.95825 -0.00002 0.00117 0.00035 0.00151 0.95976 D10 1.01859 0.00001 -0.00124 0.00010 -0.00113 1.01745 D11 -0.97136 0.00003 -0.00132 0.00060 -0.00072 -0.97209 D12 -3.12125 -0.00002 -0.00133 0.00012 -0.00121 -3.12245 D13 -1.14640 0.00000 -0.00106 -0.00027 -0.00133 -1.14773 D14 -3.13635 0.00002 -0.00114 0.00022 -0.00092 -3.13727 D15 0.99695 -0.00003 -0.00115 -0.00026 -0.00141 0.99555 D16 -3.12414 -0.00002 -0.00131 -0.00034 -0.00165 -3.12579 D17 1.16910 0.00000 -0.00139 0.00015 -0.00124 1.16786 D18 -0.98078 -0.00005 -0.00140 -0.00032 -0.00172 -0.98251 D19 -1.11077 -0.00002 0.00148 0.00045 0.00194 -1.10884 D20 3.07973 -0.00002 0.00145 0.00047 0.00192 3.08165 D21 0.97638 -0.00003 0.00152 0.00027 0.00179 0.97817 D22 1.04581 -0.00002 0.00125 0.00063 0.00188 1.04769 D23 -1.04687 -0.00002 0.00122 0.00064 0.00186 -1.04501 D24 3.13296 -0.00002 0.00129 0.00045 0.00174 3.13470 D25 3.11805 0.00004 0.00136 0.00107 0.00243 3.12047 D26 1.02536 0.00005 0.00133 0.00108 0.00241 1.02778 D27 -1.07799 0.00004 0.00140 0.00089 0.00229 -1.07570 D28 1.04003 -0.00001 0.00177 -0.00016 0.00161 1.04163 D29 -1.10005 -0.00002 0.00188 0.00005 0.00193 -1.09812 D30 3.10451 -0.00002 0.00190 -0.00023 0.00167 3.10618 D31 -1.49506 -0.00001 -0.00378 -0.00717 -0.01095 -1.50600 D32 1.44431 0.00003 -0.00338 -0.00204 -0.00542 1.43889 D33 0.61345 -0.00002 -0.00387 -0.00714 -0.01101 0.60244 D34 -2.73037 0.00002 -0.00347 -0.00201 -0.00548 -2.73586 D35 2.66535 -0.00007 -0.00368 -0.00759 -0.01127 2.65408 D36 -0.67848 -0.00003 -0.00328 -0.00247 -0.00574 -0.68422 D37 0.70414 0.00002 0.00504 0.00604 0.01108 0.71522 D38 -1.38561 0.00001 0.00505 0.00613 0.01117 -1.37444 D39 2.80971 0.00001 0.00457 0.00559 0.01016 2.81987 D40 -2.63881 0.00006 0.00545 0.01113 0.01658 -2.62223 D41 1.55463 0.00005 0.00546 0.01121 0.01667 1.57130 D42 -0.53324 0.00005 0.00499 0.01068 0.01566 -0.51758 D43 1.85934 0.00001 -0.00292 -0.00018 -0.00310 1.85624 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.023484 0.001800 NO RMS Displacement 0.004312 0.001200 NO Predicted change in Energy=-2.233384D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.892860 0.832297 1.482819 2 6 0 -2.049985 0.001898 0.797117 3 1 0 -2.341590 -0.874914 1.375844 4 1 0 -2.864969 0.259195 0.121025 5 6 0 -0.784624 -0.292418 0.003181 6 6 0 0.390243 -0.611214 0.963111 7 1 0 0.075949 -1.467883 1.563997 8 1 0 0.487052 0.236223 1.647788 9 6 0 1.694296 -0.892572 0.311074 10 1 0 1.909424 -1.902638 -0.012142 11 6 0 2.599833 0.198192 -0.130069 12 1 0 2.635263 1.006903 0.607412 13 1 0 2.267955 0.638164 -1.081616 14 1 0 3.619770 -0.153630 -0.284422 15 6 0 -1.012019 -1.417567 -0.995588 16 1 0 -1.245972 -2.338512 -0.461869 17 1 0 -0.123335 -1.584259 -1.602741 18 1 0 -1.844970 -1.176434 -1.654726 19 8 0 -0.465283 0.814734 -0.853991 20 8 0 -0.262614 1.990460 -0.077674 21 1 0 0.694600 2.085946 -0.125010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088319 0.000000 3 H 1.768437 1.090302 0.000000 4 H 1.768594 1.089724 1.770508 0.000000 5 C 2.163908 1.522529 2.155841 2.155458 0.000000 6 C 2.750704 2.521542 2.775391 3.473200 1.550293 7 H 3.028799 2.695915 2.496298 3.703236 2.135053 8 H 2.458963 2.686095 3.051195 3.683419 2.145076 9 C 4.149198 3.880201 4.174017 4.706334 2.569052 10 H 4.916517 4.467558 4.588446 5.242717 3.138620 11 C 4.815370 4.745421 5.276078 5.470907 3.422427 12 H 4.615270 4.795578 5.375945 5.572090 3.707959 13 H 4.891461 4.751745 5.438421 5.285534 3.370609 14 H 5.872331 5.774083 6.230132 6.510502 4.415955 15 C 3.461252 2.511184 2.772350 2.737111 1.521580 16 H 3.775487 2.776508 2.592236 3.115926 2.148398 17 H 4.300190 3.462252 3.780978 3.726425 2.164518 18 H 3.725786 2.728008 3.085758 2.500944 2.157423 19 O 2.738424 2.428609 3.368621 2.649108 1.436144 20 O 2.536569 2.813243 3.826908 3.131934 2.343196 21 H 3.294192 3.567397 4.498634 4.008501 2.803775 6 7 8 9 10 6 C 0.000000 7 H 1.092578 0.000000 8 H 1.093756 1.754994 0.000000 9 C 1.484881 2.125993 2.125658 0.000000 10 H 2.219641 2.456595 3.058306 1.082119 0.000000 11 C 2.594700 3.466361 2.761534 1.484713 2.214510 12 H 2.790150 3.686422 2.508215 2.140384 3.062045 13 H 3.044283 4.029838 3.283721 2.147516 2.779927 14 H 3.492215 4.207443 3.701262 2.146649 2.461391 15 C 2.540285 2.781669 3.459721 3.050758 3.120463 16 H 2.773324 2.570915 3.752770 3.366505 3.216950 17 H 2.791805 3.175136 3.775270 2.728534 2.600670 18 H 3.488369 3.759661 4.282584 4.058491 4.161842 19 O 2.463151 3.368967 2.738707 2.989323 3.705679 20 O 2.877180 3.843156 2.572269 3.506066 4.458504 21 H 2.924262 3.983111 2.570480 3.171929 4.171012 11 12 13 14 15 11 C 0.000000 12 H 1.095057 0.000000 13 H 1.099619 1.767400 0.000000 14 H 1.089896 1.763933 1.757800 0.000000 15 C 4.050342 4.663724 3.871906 4.853531 0.000000 16 H 4.619001 5.234419 4.646758 5.336725 1.089830 17 H 3.572330 4.382780 3.305904 4.218471 1.089119 18 H 4.895962 5.473273 4.531817 5.726014 1.089227 19 O 3.209225 3.433076 2.748377 4.236720 2.302637 20 O 3.377658 3.135987 3.039800 4.439907 3.608160 21 H 2.682080 2.338150 2.342352 3.687510 3.993126 16 17 18 19 20 16 H 0.000000 17 H 1.769406 0.000000 18 H 1.769782 1.770042 0.000000 19 O 3.272032 2.536281 2.551365 0.000000 20 O 4.455850 3.888938 3.875585 1.423402 0.000000 21 H 4.843049 4.040187 4.408239 1.868882 0.963129 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 -1.889410 0.872803 1.478860 2 6 0 -2.063018 0.050268 0.787676 3 1 0 -2.379922 -0.822072 1.359824 4 1 0 -2.867197 0.331454 0.108168 5 6 0 -0.800579 -0.271305 -0.000317 6 6 0 0.360102 -0.624475 0.964826 7 1 0 0.020884 -1.476231 1.559107 8 1 0 0.473845 0.216603 1.654719 9 6 0 1.660679 -0.934822 0.319028 10 1 0 1.852512 -1.948201 -0.008452 11 6 0 2.595811 0.135332 -0.110706 12 1 0 2.646907 0.938948 0.631412 13 1 0 2.280812 0.588541 -1.061778 14 1 0 3.607577 -0.241022 -0.260914 15 6 0 -1.049878 -1.385062 -1.006598 16 1 0 -1.309976 -2.302720 -0.479357 17 1 0 -0.161947 -1.570645 -1.609355 18 1 0 -1.872525 -1.119678 -1.669348 19 8 0 -0.448507 0.832098 -0.849467 20 8 0 -0.221308 1.998224 -0.065500 21 1 0 0.738260 2.070026 -0.106608 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5736241 1.6599262 1.3276150 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 420.8969490640 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 = 420.8826768137 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.92D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p07-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000261 0.000078 -0.000442 Ang= -0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -386.796400207 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 -0.000017118 -0.000040653 -0.000015116 2 6 -0.000039872 0.000025644 -0.000019324 3 1 -0.000004311 0.000035194 -0.000011644 4 1 0.000042390 -0.000010918 0.000037702 5 6 0.000026848 0.000006607 0.000102428 6 6 -0.000038420 0.000007424 -0.000031165 7 1 0.000013378 0.000006966 -0.000032482 8 1 0.000007123 -0.000059916 -0.000019706 9 6 -0.000028687 0.000034650 -0.000082711 10 1 0.000017015 0.000028785 0.000097152 11 6 0.000110854 -0.000037179 0.000068625 12 1 -0.000011613 -0.000033898 -0.000038791 13 1 0.000028089 0.000001798 0.000028037 14 1 -0.000077250 0.000001366 -0.000047814 15 6 -0.000018147 -0.000054379 -0.000068515 16 1 0.000009466 0.000019926 -0.000027523 17 1 -0.000033448 -0.000002982 0.000031928 18 1 0.000031095 -0.000018520 0.000035097 19 8 -0.000040776 -0.000087185 -0.000047784 20 8 0.000236663 0.000145102 0.000017977 21 1 -0.000213279 0.000032170 0.000023631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236663 RMS 0.000060284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211719 RMS 0.000048630 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= -3.13D-06 DEPred=-2.23D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 4.14D-02 DXNew= 8.6685D-01 1.2407D-01 Trust test= 1.40D+00 RLast= 4.14D-02 DXMaxT set to 5.15D-01 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00124 0.00335 0.00345 0.00396 0.00752 Eigenvalues --- 0.00863 0.00967 0.01826 0.04218 0.04644 Eigenvalues --- 0.05534 0.05573 0.05587 0.05666 0.05702 Eigenvalues --- 0.05803 0.07166 0.07286 0.07740 0.09796 Eigenvalues --- 0.13162 0.15451 0.15793 0.15991 0.15996 Eigenvalues --- 0.16000 0.16000 0.16008 0.16023 0.16077 Eigenvalues --- 0.16199 0.16384 0.17099 0.17664 0.22397 Eigenvalues --- 0.25481 0.26559 0.27827 0.29274 0.31204 Eigenvalues --- 0.33039 0.33121 0.33587 0.33795 0.33922 Eigenvalues --- 0.34076 0.34084 0.34170 0.34221 0.34292 Eigenvalues --- 0.34329 0.34800 0.34938 0.36678 0.38153 Eigenvalues --- 0.44345 0.56500 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.77288632D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.77938 -0.87715 0.01260 0.08932 -0.00415 Iteration 1 RMS(Cart)= 0.00558238 RMS(Int)= 0.00001880 Iteration 2 RMS(Cart)= 0.00002156 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05662 -0.00004 -0.00014 0.00002 -0.00012 2.05651 R2 2.06037 -0.00003 -0.00017 0.00008 -0.00009 2.06028 R3 2.05928 -0.00006 -0.00012 -0.00003 -0.00015 2.05913 R4 2.87716 0.00001 -0.00017 0.00017 0.00000 2.87716 R5 2.92963 -0.00001 0.00019 -0.00053 -0.00034 2.92929 R6 2.87537 0.00006 -0.00020 0.00014 -0.00006 2.87531 R7 2.71392 0.00007 -0.00013 0.00029 0.00017 2.71408 R8 2.06467 -0.00003 -0.00028 0.00011 -0.00017 2.06450 R9 2.06690 -0.00006 -0.00002 0.00001 -0.00001 2.06689 R10 2.80602 0.00002 0.00005 -0.00017 -0.00012 2.80590 R11 2.04491 -0.00005 -0.00024 -0.00001 -0.00026 2.04465 R12 2.80570 -0.00002 -0.00004 0.00002 -0.00001 2.80569 R13 2.06936 -0.00005 0.00010 0.00002 0.00012 2.06948 R14 2.07798 -0.00003 -0.00031 0.00005 -0.00026 2.07772 R15 2.05961 -0.00007 -0.00026 -0.00004 -0.00030 2.05930 R16 2.05948 -0.00003 -0.00015 0.00007 -0.00008 2.05940 R17 2.05814 -0.00004 -0.00012 0.00003 -0.00009 2.05805 R18 2.05834 -0.00005 -0.00011 0.00000 -0.00011 2.05823 R19 2.68984 0.00017 -0.00017 0.00061 0.00044 2.69028 R20 1.82005 -0.00021 -0.00019 -0.00009 -0.00028 1.81977 A1 1.89419 -0.00002 0.00007 -0.00011 -0.00004 1.89415 A2 1.89518 -0.00001 0.00000 -0.00001 -0.00001 1.89517 A3 1.93484 0.00002 -0.00018 0.00008 -0.00010 1.93474 A4 1.89566 -0.00001 0.00001 -0.00004 -0.00003 1.89563 A5 1.92155 0.00002 -0.00005 0.00027 0.00023 1.92178 A6 1.92162 0.00000 0.00014 -0.00019 -0.00005 1.92157 A7 1.92485 0.00003 -0.00011 0.00014 0.00003 1.92487 A8 1.94016 0.00001 0.00013 0.00010 0.00023 1.94039 A9 1.92518 -0.00004 -0.00046 0.00037 -0.00009 1.92509 A10 1.94726 -0.00005 0.00007 -0.00040 -0.00033 1.94693 A11 1.93862 0.00004 0.00035 -0.00017 0.00018 1.93880 A12 1.78392 0.00001 0.00003 -0.00004 -0.00001 1.78391 A13 1.85852 -0.00004 -0.00040 0.00022 -0.00018 1.85835 A14 1.87063 -0.00001 -0.00008 -0.00016 -0.00025 1.87038 A15 2.01818 0.00011 0.00084 -0.00017 0.00067 2.01886 A16 1.86365 0.00001 -0.00012 0.00013 0.00001 1.86366 A17 1.92364 -0.00006 -0.00037 -0.00004 -0.00041 1.92322 A18 1.92193 -0.00002 0.00005 0.00005 0.00011 1.92204 A19 2.07444 -0.00009 0.00039 -0.00008 0.00030 2.07474 A20 2.12575 0.00015 -0.00006 0.00022 0.00015 2.12589 A21 2.06661 -0.00006 0.00043 0.00033 0.00075 2.06736 A22 1.94141 0.00000 -0.00023 0.00011 -0.00012 1.94129 A23 1.94656 0.00003 0.00007 0.00012 0.00019 1.94675 A24 1.95593 -0.00001 0.00005 -0.00011 -0.00006 1.95587 A25 1.87240 -0.00002 0.00005 -0.00048 -0.00043 1.87198 A26 1.87915 0.00003 -0.00033 0.00044 0.00010 1.87926 A27 1.86403 -0.00003 0.00040 -0.00009 0.00031 1.86434 A28 1.91293 0.00002 -0.00007 0.00007 0.00000 1.91293 A29 1.93602 0.00000 0.00012 -0.00017 -0.00005 1.93597 A30 1.92602 0.00000 -0.00001 0.00004 0.00003 1.92605 A31 1.89530 -0.00001 -0.00002 -0.00011 -0.00013 1.89517 A32 1.89575 -0.00001 -0.00006 0.00000 -0.00005 1.89570 A33 1.89707 0.00000 0.00003 0.00017 0.00020 1.89727 A34 1.92082 0.00014 0.00015 0.00009 0.00023 1.92105 A35 1.76868 0.00010 0.00020 0.00003 0.00023 1.76891 D1 1.01013 0.00002 0.00093 -0.00069 0.00024 1.01037 D2 -3.10378 -0.00001 0.00103 -0.00104 0.00000 -3.10378 D3 -1.13768 -0.00002 0.00088 -0.00082 0.00006 -1.13762 D4 -1.08604 0.00003 0.00099 -0.00078 0.00020 -1.08583 D5 1.08324 -0.00001 0.00109 -0.00113 -0.00004 1.08320 D6 3.04934 -0.00002 0.00093 -0.00091 0.00002 3.04936 D7 3.10758 0.00003 0.00091 -0.00078 0.00013 3.10771 D8 -1.00633 -0.00001 0.00101 -0.00112 -0.00011 -1.00644 D9 0.95976 -0.00002 0.00086 -0.00091 -0.00005 0.95971 D10 1.01745 -0.00001 -0.00157 -0.00229 -0.00386 1.01359 D11 -0.97209 0.00000 -0.00121 -0.00246 -0.00367 -0.97576 D12 -3.12245 -0.00004 -0.00180 -0.00228 -0.00408 -3.12653 D13 -1.14773 0.00000 -0.00171 -0.00223 -0.00394 -1.15167 D14 -3.13727 0.00001 -0.00135 -0.00240 -0.00375 -3.14102 D15 0.99555 -0.00003 -0.00193 -0.00223 -0.00416 0.99139 D16 -3.12579 -0.00001 -0.00199 -0.00184 -0.00383 -3.12962 D17 1.16786 0.00000 -0.00163 -0.00201 -0.00364 1.16422 D18 -0.98251 -0.00004 -0.00222 -0.00184 -0.00405 -0.98656 D19 -1.10884 -0.00002 0.00100 0.00038 0.00138 -1.10746 D20 3.08165 -0.00001 0.00099 0.00058 0.00157 3.08322 D21 0.97817 -0.00002 0.00088 0.00045 0.00133 0.97950 D22 1.04769 -0.00001 0.00100 0.00034 0.00134 1.04903 D23 -1.04501 -0.00001 0.00099 0.00054 0.00153 -1.04347 D24 3.13470 -0.00001 0.00088 0.00041 0.00130 3.13600 D25 3.12047 0.00002 0.00146 -0.00007 0.00139 3.12186 D26 1.02778 0.00003 0.00145 0.00013 0.00158 1.02935 D27 -1.07570 0.00002 0.00134 0.00000 0.00134 -1.07436 D28 1.04163 -0.00003 0.00113 -0.00095 0.00017 1.04181 D29 -1.09812 -0.00006 0.00134 -0.00127 0.00008 -1.09804 D30 3.10618 -0.00003 0.00109 -0.00070 0.00039 3.10657 D31 -1.50600 0.00000 -0.00751 -0.00484 -0.01235 -1.51835 D32 1.43889 0.00003 -0.00307 -0.00198 -0.00505 1.43384 D33 0.60244 -0.00002 -0.00772 -0.00470 -0.01242 0.59001 D34 -2.73586 0.00002 -0.00328 -0.00184 -0.00512 -2.74098 D35 2.65408 -0.00005 -0.00806 -0.00454 -0.01260 2.64148 D36 -0.68422 -0.00001 -0.00361 -0.00168 -0.00529 -0.68951 D37 0.71522 -0.00001 0.00715 0.00261 0.00976 0.72498 D38 -1.37444 -0.00001 0.00719 0.00306 0.01025 -1.36419 D39 2.81987 0.00002 0.00659 0.00318 0.00977 2.82964 D40 -2.62223 0.00002 0.01157 0.00541 0.01698 -2.60525 D41 1.57130 0.00002 0.01161 0.00586 0.01747 1.58878 D42 -0.51758 0.00005 0.01101 0.00597 0.01699 -0.50059 D43 1.85624 0.00003 -0.00266 0.00668 0.00402 1.86025 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.028701 0.001800 NO RMS Displacement 0.005583 0.001200 NO Predicted change in Energy=-1.586497D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.895640 0.829996 1.483512 2 6 0 -2.050943 0.000306 0.796636 3 1 0 -2.342109 -0.877522 1.373949 4 1 0 -2.865453 0.257399 0.120025 5 6 0 -0.784322 -0.291172 0.003664 6 6 0 0.389787 -0.609846 0.964269 7 1 0 0.074248 -1.465253 1.566137 8 1 0 0.486988 0.238489 1.647768 9 6 0 1.694013 -0.893958 0.313915 10 1 0 1.913155 -1.906887 0.003046 11 6 0 2.598610 0.194778 -0.134091 12 1 0 2.640983 1.003608 0.602988 13 1 0 2.260701 0.635579 -1.082968 14 1 0 3.616496 -0.159235 -0.295676 15 6 0 -1.008714 -1.415295 -0.996889 16 1 0 -1.243220 -2.336981 -0.464778 17 1 0 -0.118511 -1.580762 -1.602066 18 1 0 -1.840335 -1.174030 -1.657557 19 8 0 -0.465696 0.817711 -0.851682 20 8 0 -0.265234 1.992963 -0.073646 21 1 0 0.691360 2.092083 -0.123036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088257 0.000000 3 H 1.768320 1.090252 0.000000 4 H 1.768474 1.089645 1.770384 0.000000 5 C 2.163792 1.522529 2.155966 2.155360 0.000000 6 C 2.750625 2.521418 2.775382 3.472960 1.550112 7 H 3.025798 2.693777 2.494223 3.701434 2.134697 8 H 2.460443 2.687425 3.053563 3.684185 2.144726 9 C 4.150371 3.880389 4.173035 4.706585 2.569387 10 H 4.918254 4.470038 4.587618 5.247181 3.144346 11 C 4.818550 4.745778 5.275861 5.470327 3.420431 12 H 4.624545 4.801904 5.381843 5.577716 3.710573 13 H 4.888741 4.746237 5.432475 5.278984 3.363303 14 H 5.876030 5.773947 6.229652 6.508614 4.412959 15 C 3.461265 2.511354 2.772727 2.737313 1.521549 16 H 3.775080 2.776057 2.592007 3.115195 2.148339 17 H 4.300086 3.462347 3.780953 3.726946 2.164421 18 H 3.726324 2.728825 3.087025 2.501930 2.157373 19 O 2.738251 2.428603 3.368705 2.648961 1.436232 20 O 2.536820 2.813686 3.827352 3.132224 2.343651 21 H 3.296427 3.569532 4.501273 4.009497 2.805993 6 7 8 9 10 6 C 0.000000 7 H 1.092488 0.000000 8 H 1.093751 1.754923 0.000000 9 C 1.484818 2.125576 2.125679 0.000000 10 H 2.219665 2.453542 3.056420 1.081983 0.000000 11 C 2.594747 3.466826 2.763310 1.484706 2.214870 12 H 2.793142 3.689317 2.513298 2.140344 3.059517 13 H 3.040162 4.026392 3.280345 2.147534 2.786458 14 H 3.493160 4.209460 3.705264 2.146477 2.458637 15 C 2.539821 2.782877 3.459239 3.048726 3.127115 16 H 2.773424 2.572985 3.753601 3.363928 3.219711 17 H 2.790541 3.176163 3.773292 2.725422 2.609676 18 H 3.487939 3.760670 4.282151 4.056693 4.169336 19 O 2.463219 3.368874 2.736852 2.992118 3.716575 20 O 2.877661 3.842316 2.570464 3.510437 4.467671 21 H 2.928072 3.986073 2.571640 3.180045 4.183353 11 12 13 14 15 11 C 0.000000 12 H 1.095120 0.000000 13 H 1.099480 1.767062 0.000000 14 H 1.089737 1.763923 1.757765 0.000000 15 C 4.043456 4.661650 3.860385 4.843754 0.000000 16 H 4.612896 5.233229 4.636349 5.328040 1.089789 17 H 3.562336 4.376761 3.292762 4.204482 1.089073 18 H 4.888641 5.471232 4.519218 5.715027 1.089167 19 O 3.208263 3.435415 2.742245 4.234130 2.302666 20 O 3.382118 3.143684 3.039995 4.443993 3.608512 21 H 2.690259 2.347960 2.346424 3.695221 3.994443 16 17 18 19 20 16 H 0.000000 17 H 1.769254 0.000000 18 H 1.769667 1.770082 0.000000 19 O 3.272052 2.536985 2.550706 0.000000 20 O 4.456215 3.889615 3.875508 1.423637 0.000000 21 H 4.845204 4.041437 4.408144 1.869152 0.962983 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 -1.895734 0.864450 1.477449 2 6 0 -2.064478 0.042020 0.785035 3 1 0 -2.378741 -0.832255 1.355588 4 1 0 -2.868519 0.320507 0.104382 5 6 0 -0.799158 -0.272972 -0.000992 6 6 0 0.361098 -0.622420 0.965723 7 1 0 0.022793 -1.473876 1.560788 8 1 0 0.472188 0.219943 1.654472 9 6 0 1.663200 -0.931630 0.322601 10 1 0 1.862218 -1.947461 0.007694 11 6 0 2.594468 0.139355 -0.113383 12 1 0 2.649513 0.943142 0.628361 13 1 0 2.272787 0.592489 -1.062091 14 1 0 3.605436 -0.236045 -0.270058 15 6 0 -1.041281 -1.386581 -1.009140 16 1 0 -1.299551 -2.305707 -0.483647 17 1 0 -0.150803 -1.568331 -1.609221 18 1 0 -1.862885 -1.123628 -1.674052 19 8 0 -0.450482 0.833172 -0.848124 20 8 0 -0.229643 1.999600 -0.062367 21 1 0 0.729208 2.077968 -0.104793 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5715980 1.6603372 1.3275901 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 420.8736772211 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 = 420.8594084308 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p07-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000339 0.000348 -0.001503 Ang= -0.18 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -386.796401837 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 -0.000011775 -0.000005871 0.000017265 2 6 -0.000010646 0.000030779 -0.000046413 3 1 0.000000608 0.000005511 -0.000005577 4 1 0.000002860 0.000006710 0.000006237 5 6 0.000068980 0.000028101 0.000087966 6 6 -0.000035223 -0.000017563 0.000010507 7 1 0.000014275 -0.000006186 0.000006976 8 1 0.000001401 -0.000015409 0.000005565 9 6 0.000027290 0.000059546 -0.000047383 10 1 0.000002663 -0.000005565 0.000028059 11 6 0.000079844 -0.000047227 0.000082236 12 1 -0.000031813 -0.000002712 -0.000038465 13 1 -0.000017438 0.000022240 -0.000010057 14 1 -0.000016702 -0.000014675 -0.000027270 15 6 -0.000050661 -0.000025576 -0.000065238 16 1 0.000008850 -0.000000216 -0.000002296 17 1 -0.000009880 0.000001113 0.000009486 18 1 -0.000002213 -0.000012247 0.000005652 19 8 0.000018911 -0.000012039 -0.000019333 20 8 0.000045348 0.000034200 0.000000716 21 1 -0.000084681 -0.000022914 0.000001365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087966 RMS 0.000032477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087705 RMS 0.000019353 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= -1.63D-06 DEPred=-1.59D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.36D-02 DXNew= 8.6685D-01 1.3068D-01 Trust test= 1.03D+00 RLast= 4.36D-02 DXMaxT set to 5.15D-01 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00087 0.00336 0.00339 0.00422 0.00744 Eigenvalues --- 0.00867 0.00953 0.01824 0.04199 0.04661 Eigenvalues --- 0.05543 0.05571 0.05591 0.05666 0.05704 Eigenvalues --- 0.05776 0.07224 0.07278 0.08050 0.09801 Eigenvalues --- 0.13171 0.15396 0.15803 0.15990 0.15999 Eigenvalues --- 0.16000 0.16002 0.16014 0.16038 0.16109 Eigenvalues --- 0.16183 0.16369 0.17097 0.18030 0.22416 Eigenvalues --- 0.24567 0.26629 0.28150 0.29343 0.31272 Eigenvalues --- 0.33117 0.33188 0.33570 0.33804 0.33932 Eigenvalues --- 0.34055 0.34107 0.34179 0.34231 0.34299 Eigenvalues --- 0.34347 0.34689 0.34983 0.36989 0.37743 Eigenvalues --- 0.43949 0.54456 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.09754647D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07035 0.28263 -0.52614 0.18271 -0.00955 Iteration 1 RMS(Cart)= 0.00244146 RMS(Int)= 0.00000414 Iteration 2 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05651 0.00000 -0.00003 0.00002 -0.00001 2.05650 R2 2.06028 -0.00001 -0.00005 0.00001 -0.00003 2.06024 R3 2.05913 0.00000 -0.00004 0.00002 -0.00003 2.05910 R4 2.87716 0.00001 -0.00003 0.00005 0.00002 2.87719 R5 2.92929 0.00003 0.00004 -0.00001 0.00003 2.92931 R6 2.87531 0.00007 -0.00007 0.00025 0.00018 2.87549 R7 2.71408 0.00000 -0.00001 0.00008 0.00007 2.71415 R8 2.06450 0.00000 -0.00009 0.00004 -0.00004 2.06446 R9 2.06689 -0.00001 -0.00001 0.00004 0.00003 2.06692 R10 2.80590 0.00004 0.00003 0.00005 0.00008 2.80598 R11 2.04465 0.00000 -0.00009 0.00001 -0.00008 2.04457 R12 2.80569 -0.00002 0.00002 -0.00008 -0.00005 2.80564 R13 2.06948 -0.00003 0.00006 -0.00004 0.00002 2.06950 R14 2.07772 0.00002 -0.00012 0.00012 -0.00001 2.07771 R15 2.05930 -0.00001 -0.00010 0.00000 -0.00010 2.05920 R16 2.05940 0.00000 -0.00004 0.00003 -0.00001 2.05939 R17 2.05805 -0.00001 -0.00003 0.00000 -0.00004 2.05801 R18 2.05823 0.00000 -0.00003 0.00001 -0.00002 2.05821 R19 2.69028 0.00001 0.00000 0.00009 0.00009 2.69037 R20 1.81977 -0.00009 -0.00006 -0.00011 -0.00017 1.81961 A1 1.89415 -0.00001 0.00001 -0.00009 -0.00008 1.89407 A2 1.89517 -0.00001 -0.00001 0.00000 -0.00001 1.89516 A3 1.93474 0.00003 -0.00008 0.00018 0.00011 1.93485 A4 1.89563 0.00000 0.00000 -0.00003 -0.00003 1.89560 A5 1.92178 -0.00001 0.00004 -0.00007 -0.00002 1.92176 A6 1.92157 0.00000 0.00003 0.00000 0.00003 1.92160 A7 1.92487 0.00002 -0.00004 0.00025 0.00021 1.92508 A8 1.94039 -0.00002 0.00010 -0.00020 -0.00010 1.94029 A9 1.92509 -0.00002 -0.00019 -0.00003 -0.00022 1.92487 A10 1.94693 0.00001 0.00002 0.00004 0.00006 1.94699 A11 1.93880 0.00001 0.00019 -0.00009 0.00010 1.93890 A12 1.78391 0.00000 -0.00006 -0.00001 -0.00007 1.78384 A13 1.85835 0.00002 -0.00015 0.00032 0.00018 1.85852 A14 1.87038 0.00000 -0.00010 -0.00003 -0.00013 1.87025 A15 2.01886 0.00001 0.00040 -0.00022 0.00018 2.01904 A16 1.86366 0.00000 -0.00004 -0.00004 -0.00008 1.86358 A17 1.92322 -0.00002 -0.00015 0.00000 -0.00015 1.92308 A18 1.92204 0.00000 0.00001 -0.00003 -0.00001 1.92202 A19 2.07474 -0.00004 0.00015 -0.00010 0.00004 2.07478 A20 2.12589 0.00006 0.00002 0.00009 0.00011 2.12600 A21 2.06736 -0.00002 0.00022 0.00007 0.00029 2.06764 A22 1.94129 0.00001 -0.00008 0.00006 -0.00002 1.94127 A23 1.94675 -0.00001 0.00009 -0.00021 -0.00012 1.94663 A24 1.95587 0.00000 0.00000 0.00007 0.00007 1.95594 A25 1.87198 -0.00002 -0.00005 -0.00037 -0.00042 1.87156 A26 1.87926 0.00003 -0.00011 0.00041 0.00030 1.87956 A27 1.86434 0.00000 0.00016 0.00003 0.00019 1.86453 A28 1.91293 0.00000 -0.00005 0.00005 -0.00001 1.91292 A29 1.93597 0.00000 0.00006 -0.00012 -0.00007 1.93591 A30 1.92605 0.00001 0.00000 0.00011 0.00011 1.92616 A31 1.89517 0.00000 -0.00002 -0.00009 -0.00010 1.89507 A32 1.89570 -0.00001 -0.00003 -0.00001 -0.00003 1.89567 A33 1.89727 0.00000 0.00003 0.00006 0.00009 1.89736 A34 1.92105 -0.00001 -0.00004 0.00016 0.00012 1.92117 A35 1.76891 -0.00002 -0.00012 0.00018 0.00005 1.76896 D1 1.01037 -0.00001 0.00033 -0.00160 -0.00127 1.00911 D2 -3.10378 0.00000 0.00039 -0.00150 -0.00112 -3.10490 D3 -1.13762 -0.00002 0.00026 -0.00164 -0.00138 -1.13901 D4 -1.08583 0.00000 0.00034 -0.00155 -0.00122 -1.08705 D5 1.08320 0.00001 0.00039 -0.00146 -0.00107 1.08213 D6 3.04936 -0.00002 0.00026 -0.00159 -0.00133 3.04802 D7 3.10771 0.00000 0.00029 -0.00148 -0.00119 3.10652 D8 -1.00644 0.00001 0.00035 -0.00138 -0.00104 -1.00748 D9 0.95971 -0.00001 0.00021 -0.00152 -0.00131 0.95841 D10 1.01359 0.00000 -0.00041 0.00002 -0.00038 1.01321 D11 -0.97576 0.00000 -0.00024 -0.00007 -0.00031 -0.97607 D12 -3.12653 0.00000 -0.00045 0.00013 -0.00032 -3.12685 D13 -1.15167 0.00001 -0.00051 0.00007 -0.00044 -1.15211 D14 -3.14102 0.00001 -0.00035 -0.00002 -0.00037 -3.14139 D15 0.99139 0.00000 -0.00056 0.00018 -0.00038 0.99101 D16 -3.12962 0.00000 -0.00056 0.00010 -0.00046 -3.13007 D17 1.16422 0.00000 -0.00039 0.00001 -0.00038 1.16383 D18 -0.98656 -0.00001 -0.00060 0.00021 -0.00039 -0.98695 D19 -1.10746 -0.00002 0.00042 -0.00111 -0.00070 -1.10816 D20 3.08322 -0.00002 0.00043 -0.00096 -0.00053 3.08269 D21 0.97950 -0.00002 0.00035 -0.00103 -0.00067 0.97883 D22 1.04903 0.00000 0.00044 -0.00091 -0.00046 1.04857 D23 -1.04347 0.00000 0.00046 -0.00075 -0.00029 -1.04377 D24 3.13600 0.00000 0.00038 -0.00082 -0.00044 3.13556 D25 3.12186 0.00001 0.00063 -0.00099 -0.00036 3.12151 D26 1.02935 0.00001 0.00065 -0.00084 -0.00018 1.02917 D27 -1.07436 0.00001 0.00057 -0.00090 -0.00033 -1.07469 D28 1.04181 -0.00001 -0.00003 -0.00149 -0.00152 1.04029 D29 -1.09804 -0.00003 0.00003 -0.00172 -0.00170 -1.09974 D30 3.10657 -0.00004 -0.00004 -0.00173 -0.00178 3.10480 D31 -1.51835 -0.00001 -0.00369 -0.00239 -0.00609 -1.52444 D32 1.43384 -0.00001 -0.00134 -0.00198 -0.00332 1.43052 D33 0.59001 0.00000 -0.00372 -0.00212 -0.00584 0.58418 D34 -2.74098 0.00001 -0.00136 -0.00170 -0.00307 -2.74404 D35 2.64148 -0.00002 -0.00386 -0.00218 -0.00604 2.63544 D36 -0.68951 -0.00001 -0.00150 -0.00176 -0.00327 -0.69278 D37 0.72498 -0.00002 0.00327 0.00099 0.00426 0.72924 D38 -1.36419 0.00001 0.00334 0.00155 0.00489 -1.35930 D39 2.82964 0.00002 0.00307 0.00161 0.00468 2.83432 D40 -2.60525 -0.00002 0.00561 0.00138 0.00700 -2.59825 D41 1.58878 0.00001 0.00567 0.00195 0.00762 1.59640 D42 -0.50059 0.00002 0.00541 0.00201 0.00742 -0.49317 D43 1.86025 -0.00001 -0.00006 -0.00173 -0.00179 1.85846 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.012938 0.001800 NO RMS Displacement 0.002442 0.001200 NO Predicted change in Energy=-4.298655D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.895800 0.829224 1.483988 2 6 0 -2.050944 0.000505 0.795914 3 1 0 -2.343252 -0.877798 1.371890 4 1 0 -2.864648 0.258950 0.118872 5 6 0 -0.783768 -0.290932 0.003789 6 6 0 0.389836 -0.609904 0.964936 7 1 0 0.073949 -1.465151 1.566805 8 1 0 0.486844 0.238493 1.648413 9 6 0 1.694429 -0.894420 0.315402 10 1 0 1.915864 -1.908436 0.009893 11 6 0 2.597831 0.193912 -0.135894 12 1 0 2.642667 1.003046 0.600722 13 1 0 2.256594 0.634717 -1.083572 14 1 0 3.615007 -0.160388 -0.300927 15 6 0 -1.007753 -1.414806 -0.997282 16 1 0 -1.242125 -2.336737 -0.465549 17 1 0 -0.117340 -1.579900 -1.602218 18 1 0 -1.839287 -1.173584 -1.658057 19 8 0 -0.464785 0.818196 -0.851166 20 8 0 -0.266904 1.993895 -0.073058 21 1 0 0.689747 2.093087 -0.119381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088251 0.000000 3 H 1.768248 1.090233 0.000000 4 H 1.768452 1.089631 1.770341 0.000000 5 C 2.163875 1.522542 2.155946 2.155384 0.000000 6 C 2.750388 2.521621 2.776175 3.473097 1.550127 7 H 3.025049 2.693991 2.495162 3.701944 2.134827 8 H 2.460283 2.687705 3.054834 3.684076 2.144652 9 C 4.150456 3.880670 4.173644 4.706811 2.569583 10 H 4.918996 4.471851 4.588825 5.250023 3.147120 11 C 4.818751 4.745185 5.276009 5.468804 3.419034 12 H 4.626884 4.803454 5.384391 5.578206 3.710952 13 H 4.885957 4.742318 5.429142 5.273917 3.359015 14 H 5.876585 5.773382 6.230076 6.506766 4.411248 15 C 3.461358 2.511355 2.772167 2.737758 1.521646 16 H 3.775088 2.776361 2.591750 3.116364 2.148415 17 H 4.300170 3.462303 3.780602 3.727093 2.164445 18 H 3.726511 2.728600 3.085781 2.502198 2.157528 19 O 2.738772 2.428455 3.368533 2.648221 1.436267 20 O 2.536564 2.812741 3.826972 3.129720 2.343819 21 H 3.294419 3.567639 4.499903 4.006812 2.805345 6 7 8 9 10 6 C 0.000000 7 H 1.092464 0.000000 8 H 1.093768 1.754863 0.000000 9 C 1.484859 2.125488 2.125716 0.000000 10 H 2.219697 2.452168 3.055511 1.081942 0.000000 11 C 2.594839 3.467226 2.764417 1.484678 2.214995 12 H 2.794549 3.691020 2.515903 2.140313 3.058440 13 H 3.038133 4.024660 3.279139 2.147421 2.789156 14 H 3.493737 4.210692 3.707349 2.146459 2.457513 15 C 2.539965 2.783371 3.459324 3.048889 3.131391 16 H 2.773362 2.573359 3.753662 3.363556 3.222170 17 H 2.790771 3.176865 3.773353 2.725739 2.615484 18 H 3.488096 3.761013 4.282241 4.057045 4.174113 19 O 2.463346 3.369049 2.736704 2.992681 3.720677 20 O 2.878976 3.843218 2.571582 3.512846 4.472085 21 H 2.927772 3.985409 2.570172 3.181764 4.187155 11 12 13 14 15 11 C 0.000000 12 H 1.095131 0.000000 13 H 1.099476 1.766796 0.000000 14 H 1.089684 1.764085 1.757843 0.000000 15 C 4.041064 4.661029 3.855380 4.840288 0.000000 16 H 4.610653 5.232847 4.631687 5.324972 1.089782 17 H 3.559308 4.375180 3.287717 4.199856 1.089054 18 H 4.886209 5.470623 4.514003 5.711190 1.089156 19 O 3.206394 3.434881 2.737441 4.231441 2.302708 20 O 3.383872 3.146643 3.039169 4.445457 3.608641 21 H 2.692197 2.349603 2.347663 3.697061 3.994688 16 17 18 19 20 16 H 0.000000 17 H 1.769169 0.000000 18 H 1.769633 1.770116 0.000000 19 O 3.272088 2.536860 2.550983 0.000000 20 O 4.456397 3.890078 3.875247 1.423685 0.000000 21 H 4.845132 4.042404 4.408478 1.869171 0.962894 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 -1.897234 0.860828 1.477766 2 6 0 -2.064648 0.039315 0.783952 3 1 0 -2.379028 -0.835931 1.352916 4 1 0 -2.868107 0.318272 0.102826 5 6 0 -0.798266 -0.273874 -0.001110 6 6 0 0.361777 -0.622357 0.966232 7 1 0 0.024118 -1.474207 1.561058 8 1 0 0.471507 0.220057 1.655163 9 6 0 1.664715 -0.930188 0.324051 10 1 0 1.867300 -1.946861 0.014316 11 6 0 2.593510 0.141712 -0.114856 12 1 0 2.649900 0.945658 0.626631 13 1 0 2.268057 0.594716 -1.062334 14 1 0 3.604283 -0.232625 -0.274922 15 6 0 -1.038415 -1.387320 -1.010056 16 1 0 -1.295464 -2.307135 -0.485185 17 1 0 -0.147404 -1.567438 -1.609803 18 1 0 -1.860167 -1.125303 -1.675136 19 8 0 -0.450510 0.833136 -0.847550 20 8 0 -0.233835 2.000168 -0.061441 21 1 0 0.724958 2.079814 -0.100642 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5706821 1.6606493 1.3276581 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 420.8673487396 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 = 420.8530799525 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p07-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000148 0.000086 -0.000643 Ang= -0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -386.796402117 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 -0.000010911 -0.000001722 0.000011151 2 6 0.000007297 0.000004473 -0.000007813 3 1 -0.000001457 -0.000009371 0.000001230 4 1 0.000005507 0.000005687 -0.000004831 5 6 0.000002606 0.000032038 0.000033934 6 6 -0.000030469 -0.000007395 -0.000014176 7 1 0.000004543 0.000002886 0.000009083 8 1 0.000000554 0.000008945 0.000016639 9 6 0.000015197 0.000024791 -0.000026120 10 1 -0.000005221 -0.000010819 0.000001418 11 6 0.000026147 -0.000030152 0.000021132 12 1 -0.000009944 0.000010017 -0.000011102 13 1 -0.000014279 0.000008497 -0.000002097 14 1 -0.000002593 -0.000007854 0.000000966 15 6 -0.000023763 -0.000007056 -0.000018610 16 1 0.000010077 -0.000002245 0.000006153 17 1 0.000007195 0.000000405 -0.000002101 18 1 -0.000000889 0.000001362 0.000004894 19 8 0.000033505 0.000013326 -0.000006044 20 8 -0.000020204 -0.000034439 -0.000001059 21 1 0.000007103 -0.000001376 -0.000012648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034439 RMS 0.000014428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037781 RMS 0.000009271 Search for a local minimum. Step number 10 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.80D-07 DEPred=-4.30D-07 R= 6.51D-01 Trust test= 6.51D-01 RLast= 1.98D-02 DXMaxT set to 5.15D-01 ITU= 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00080 0.00316 0.00336 0.00487 0.00735 Eigenvalues --- 0.00872 0.00948 0.01833 0.04197 0.04753 Eigenvalues --- 0.05541 0.05554 0.05584 0.05662 0.05701 Eigenvalues --- 0.05743 0.07096 0.07240 0.08095 0.09772 Eigenvalues --- 0.13154 0.15418 0.15761 0.15956 0.15994 Eigenvalues --- 0.16000 0.16002 0.16017 0.16046 0.16128 Eigenvalues --- 0.16220 0.16362 0.17088 0.18032 0.22166 Eigenvalues --- 0.24676 0.26619 0.28280 0.29289 0.31138 Eigenvalues --- 0.33057 0.33145 0.33581 0.33800 0.33941 Eigenvalues --- 0.34064 0.34118 0.34187 0.34234 0.34305 Eigenvalues --- 0.34355 0.34587 0.35008 0.37191 0.38390 Eigenvalues --- 0.44417 0.53662 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.21759402D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06519 0.06519 -0.24176 0.11422 -0.00283 Iteration 1 RMS(Cart)= 0.00125254 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05650 0.00000 0.00000 0.00000 0.00000 2.05650 R2 2.06024 0.00001 0.00000 0.00001 0.00001 2.06025 R3 2.05910 0.00000 -0.00001 0.00000 -0.00001 2.05909 R4 2.87719 0.00000 0.00003 -0.00006 -0.00004 2.87715 R5 2.92931 -0.00002 -0.00006 -0.00002 -0.00009 2.92923 R6 2.87549 0.00001 0.00004 0.00001 0.00006 2.87555 R7 2.71415 0.00000 0.00004 -0.00004 -0.00001 2.71415 R8 2.06446 0.00000 0.00001 -0.00002 -0.00002 2.06444 R9 2.06692 0.00002 -0.00001 0.00006 0.00005 2.06697 R10 2.80598 0.00002 -0.00001 0.00006 0.00004 2.80602 R11 2.04457 0.00001 -0.00001 0.00001 0.00000 2.04457 R12 2.80564 -0.00001 -0.00001 -0.00007 -0.00008 2.80556 R13 2.06950 0.00000 -0.00001 0.00001 0.00000 2.06950 R14 2.07771 0.00001 0.00000 0.00001 0.00002 2.07773 R15 2.05920 0.00000 -0.00002 -0.00001 -0.00003 2.05918 R16 2.05939 0.00000 0.00000 0.00000 0.00000 2.05939 R17 2.05801 0.00001 -0.00001 0.00001 0.00001 2.05802 R18 2.05821 0.00000 -0.00001 -0.00001 -0.00002 2.05819 R19 2.69037 -0.00004 0.00009 -0.00013 -0.00004 2.69033 R20 1.81961 0.00001 -0.00004 0.00001 -0.00003 1.81957 A1 1.89407 -0.00001 -0.00003 -0.00001 -0.00003 1.89404 A2 1.89516 0.00000 0.00000 0.00001 0.00001 1.89517 A3 1.93485 0.00002 0.00003 0.00016 0.00018 1.93503 A4 1.89560 0.00001 -0.00001 0.00002 0.00001 1.89561 A5 1.92176 -0.00001 0.00003 -0.00012 -0.00010 1.92166 A6 1.92160 -0.00001 -0.00002 -0.00005 -0.00007 1.92153 A7 1.92508 0.00000 0.00004 0.00008 0.00012 1.92520 A8 1.94029 -0.00001 0.00000 -0.00009 -0.00010 1.94019 A9 1.92487 0.00001 0.00003 0.00007 0.00010 1.92497 A10 1.94699 0.00000 -0.00004 0.00005 0.00001 1.94700 A11 1.93890 -0.00001 -0.00002 -0.00002 -0.00004 1.93886 A12 1.78384 0.00000 -0.00001 -0.00010 -0.00011 1.78373 A13 1.85852 0.00001 0.00003 0.00010 0.00012 1.85865 A14 1.87025 0.00001 -0.00001 0.00002 0.00001 1.87026 A15 2.01904 -0.00002 0.00000 -0.00008 -0.00008 2.01896 A16 1.86358 -0.00001 0.00001 -0.00007 -0.00007 1.86351 A17 1.92308 0.00000 -0.00003 -0.00002 -0.00005 1.92303 A18 1.92202 0.00001 0.00001 0.00006 0.00006 1.92209 A19 2.07478 -0.00001 -0.00003 -0.00002 -0.00005 2.07473 A20 2.12600 0.00001 0.00006 -0.00001 0.00006 2.12606 A21 2.06764 0.00000 0.00004 0.00004 0.00008 2.06772 A22 1.94127 0.00001 0.00002 0.00001 0.00003 1.94131 A23 1.94663 -0.00001 0.00000 -0.00014 -0.00014 1.94649 A24 1.95594 0.00000 -0.00001 0.00003 0.00002 1.95596 A25 1.87156 -0.00001 -0.00009 -0.00014 -0.00023 1.87133 A26 1.87956 0.00001 0.00009 0.00007 0.00017 1.87973 A27 1.86453 0.00001 -0.00002 0.00016 0.00014 1.86467 A28 1.91292 -0.00001 0.00001 -0.00006 -0.00005 1.91287 A29 1.93591 0.00000 -0.00002 -0.00003 -0.00006 1.93585 A30 1.92616 0.00000 0.00001 0.00001 0.00003 1.92619 A31 1.89507 0.00000 -0.00002 -0.00002 -0.00005 1.89502 A32 1.89567 0.00001 0.00000 0.00007 0.00006 1.89573 A33 1.89736 0.00000 0.00002 0.00004 0.00006 1.89742 A34 1.92117 -0.00002 0.00003 -0.00017 -0.00014 1.92103 A35 1.76896 -0.00001 0.00004 -0.00020 -0.00017 1.76879 D1 1.00911 0.00000 -0.00023 -0.00102 -0.00125 1.00786 D2 -3.10490 0.00000 -0.00026 -0.00096 -0.00122 -3.10612 D3 -1.13901 -0.00001 -0.00026 -0.00110 -0.00136 -1.14036 D4 -1.08705 0.00000 -0.00024 -0.00102 -0.00126 -1.08831 D5 1.08213 0.00000 -0.00027 -0.00096 -0.00123 1.08090 D6 3.04802 -0.00001 -0.00026 -0.00111 -0.00137 3.04665 D7 3.10652 0.00000 -0.00023 -0.00094 -0.00117 3.10535 D8 -1.00748 0.00000 -0.00026 -0.00088 -0.00114 -1.00862 D9 0.95841 0.00000 -0.00025 -0.00102 -0.00127 0.95714 D10 1.01321 -0.00001 -0.00041 -0.00058 -0.00099 1.01222 D11 -0.97607 -0.00001 -0.00042 -0.00055 -0.00097 -0.97704 D12 -3.12685 -0.00001 -0.00042 -0.00059 -0.00101 -3.12786 D13 -1.15211 0.00000 -0.00040 -0.00056 -0.00095 -1.15307 D14 -3.14139 0.00000 -0.00041 -0.00053 -0.00094 3.14085 D15 0.99101 0.00000 -0.00041 -0.00056 -0.00098 0.99003 D16 -3.13007 0.00001 -0.00035 -0.00045 -0.00080 -3.13087 D17 1.16383 0.00001 -0.00037 -0.00042 -0.00079 1.16305 D18 -0.98695 0.00000 -0.00037 -0.00046 -0.00082 -0.98777 D19 -1.10816 0.00000 -0.00007 -0.00102 -0.00109 -1.10925 D20 3.08269 0.00000 -0.00004 -0.00093 -0.00097 3.08172 D21 0.97883 0.00000 -0.00006 -0.00097 -0.00103 0.97780 D22 1.04857 0.00000 -0.00006 -0.00094 -0.00100 1.04757 D23 -1.04377 0.00000 -0.00002 -0.00085 -0.00088 -1.04464 D24 3.13556 0.00000 -0.00005 -0.00089 -0.00094 3.13462 D25 3.12151 -0.00001 -0.00011 -0.00100 -0.00110 3.12040 D26 1.02917 -0.00001 -0.00007 -0.00091 -0.00098 1.02819 D27 -1.07469 -0.00001 -0.00010 -0.00094 -0.00104 -1.07573 D28 1.04029 0.00001 -0.00025 0.00008 -0.00017 1.04012 D29 -1.09974 0.00000 -0.00031 -0.00006 -0.00037 -1.10011 D30 3.10480 0.00000 -0.00024 -0.00006 -0.00030 3.10450 D31 -1.52444 0.00000 -0.00081 -0.00056 -0.00137 -1.52581 D32 1.43052 0.00000 -0.00029 -0.00052 -0.00080 1.42972 D33 0.58418 0.00000 -0.00079 -0.00051 -0.00130 0.58287 D34 -2.74404 0.00000 -0.00027 -0.00046 -0.00074 -2.74478 D35 2.63544 0.00000 -0.00080 -0.00058 -0.00138 2.63406 D36 -0.69278 0.00000 -0.00028 -0.00053 -0.00081 -0.69359 D37 0.72924 -0.00001 0.00034 0.00037 0.00071 0.72995 D38 -1.35930 0.00001 0.00043 0.00063 0.00107 -1.35824 D39 2.83432 0.00000 0.00047 0.00050 0.00097 2.83528 D40 -2.59825 -0.00001 0.00085 0.00041 0.00126 -2.59699 D41 1.59640 0.00000 0.00094 0.00068 0.00162 1.59802 D42 -0.49317 0.00000 0.00098 0.00054 0.00152 -0.49165 D43 1.85846 0.00001 0.00074 0.00166 0.00240 1.86086 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004274 0.001800 NO RMS Displacement 0.001253 0.001200 NO Predicted change in Energy=-8.497414D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.896369 0.827928 1.485078 2 6 0 -2.051161 0.000193 0.795744 3 1 0 -2.344082 -0.878830 1.370320 4 1 0 -2.864302 0.259729 0.118450 5 6 0 -0.783583 -0.290637 0.004075 6 6 0 0.389795 -0.609544 0.965446 7 1 0 0.073708 -1.464423 1.567718 8 1 0 0.487003 0.239129 1.648595 9 6 0 1.694324 -0.894761 0.316042 10 1 0 1.915922 -1.909229 0.012154 11 6 0 2.597660 0.192996 -0.136635 12 1 0 2.643197 1.002677 0.599337 13 1 0 2.255578 0.633340 -1.084235 14 1 0 3.614576 -0.161690 -0.302332 15 6 0 -1.006972 -1.414302 -0.997409 16 1 0 -1.240236 -2.336659 -0.465931 17 1 0 -0.116603 -1.578337 -1.602706 18 1 0 -1.838977 -1.173566 -1.657753 19 8 0 -0.464539 0.818698 -0.850583 20 8 0 -0.267591 1.994271 -0.072088 21 1 0 0.688816 2.094988 -0.119766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088250 0.000000 3 H 1.768231 1.090239 0.000000 4 H 1.768451 1.089626 1.770346 0.000000 5 C 2.163990 1.522523 2.155865 2.155314 0.000000 6 C 2.750072 2.521675 2.776782 3.473066 1.550081 7 H 3.023724 2.693717 2.495514 3.702024 2.134877 8 H 2.460464 2.688256 3.056519 3.684157 2.144641 9 C 4.150589 3.880685 4.173785 4.706694 2.569497 10 H 4.918852 4.471873 4.588460 5.250354 3.147575 11 C 4.819688 4.745317 5.276413 5.468322 3.418553 12 H 4.628470 4.804222 5.385855 5.578151 3.710770 13 H 4.886502 4.741645 5.428478 5.272496 3.357775 14 H 5.877474 5.773435 6.230382 6.506191 4.410705 15 C 3.461412 2.511280 2.771414 2.738101 1.521676 16 H 3.775124 2.776742 2.591439 3.117743 2.148404 17 H 4.300243 3.462200 3.780192 3.727025 2.164435 18 H 3.726482 2.728072 3.084028 2.502104 2.157567 19 O 2.739624 2.428520 3.368485 2.647703 1.436264 20 O 2.537329 2.812579 3.827148 3.128554 2.343684 21 H 3.296081 3.568444 4.501379 4.006191 2.806154 6 7 8 9 10 6 C 0.000000 7 H 1.092456 0.000000 8 H 1.093795 1.754835 0.000000 9 C 1.484881 2.125466 2.125801 0.000000 10 H 2.219687 2.451812 3.055355 1.081942 0.000000 11 C 2.594864 3.467303 2.764787 1.484637 2.215007 12 H 2.794836 3.691425 2.516569 2.140300 3.058252 13 H 3.037615 4.024180 3.278967 2.147295 2.789641 14 H 3.493859 4.210932 3.707896 2.146426 2.457279 15 C 2.539960 2.783928 3.459355 3.048291 3.131690 16 H 2.772863 2.573513 3.753566 3.361873 3.220651 17 H 2.791130 3.178173 3.773392 2.725496 2.616950 18 H 3.488083 3.761200 4.282269 4.056824 4.174812 19 O 2.463276 3.369055 2.736280 2.992933 3.721894 20 O 2.878973 3.842917 2.571126 3.513725 4.473493 21 H 2.929435 3.986899 2.571389 3.184270 4.190101 11 12 13 14 15 11 C 0.000000 12 H 1.095131 0.000000 13 H 1.099485 1.766656 0.000000 14 H 1.089669 1.764182 1.757931 0.000000 15 C 4.039519 4.659949 3.852871 4.838479 0.000000 16 H 4.608365 5.231348 4.628597 5.322260 1.089781 17 H 3.557276 4.373457 3.284445 4.197566 1.089058 18 H 4.885186 5.469952 4.512119 5.709843 1.089147 19 O 3.205977 3.434260 2.736420 4.230949 2.302625 20 O 3.385029 3.147501 3.040224 4.446618 3.608501 21 H 2.694725 2.351565 2.349757 3.699460 3.995131 16 17 18 19 20 16 H 0.000000 17 H 1.769141 0.000000 18 H 1.769665 1.770153 0.000000 19 O 3.271993 2.536242 2.551415 0.000000 20 O 4.456243 3.889617 3.875407 1.423663 0.000000 21 H 4.845675 4.042416 4.408921 1.869021 0.962877 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 -1.898716 0.858160 1.478266 2 6 0 -2.065031 0.037490 0.783191 3 1 0 -2.379508 -0.838663 1.350712 4 1 0 -2.867974 0.316934 0.101664 5 6 0 -0.797867 -0.274217 -0.001162 6 6 0 0.362017 -0.621776 0.966632 7 1 0 0.024661 -1.473481 1.561820 8 1 0 0.471222 0.221010 1.655235 9 6 0 1.665218 -0.929393 0.324830 10 1 0 1.868731 -1.946392 0.016782 11 6 0 2.593260 0.142594 -0.115318 12 1 0 2.649652 0.947136 0.625522 13 1 0 2.266807 0.594894 -1.062800 14 1 0 3.604068 -0.231403 -0.275851 15 6 0 -1.036426 -1.387664 -1.010530 16 1 0 -1.291815 -2.308095 -0.485929 17 1 0 -0.145194 -1.566100 -1.610458 18 1 0 -1.858724 -1.126732 -1.675346 19 8 0 -0.450680 0.833221 -0.847268 20 8 0 -0.235927 2.000321 -0.060773 21 1 0 0.722614 2.082188 -0.101143 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5704488 1.6607614 1.3277180 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 420.8686795983 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 = 420.8544109557 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p07-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000060 0.000096 -0.000351 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -386.796402158 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 -0.000004666 0.000002946 0.000007584 2 6 0.000004369 0.000005259 0.000002249 3 1 -0.000001998 -0.000004442 0.000001431 4 1 0.000000763 0.000004765 -0.000003873 5 6 0.000009269 0.000010475 -0.000007191 6 6 -0.000010825 -0.000000374 -0.000003375 7 1 -0.000001951 -0.000001071 0.000005167 8 1 -0.000001285 0.000004623 -0.000000283 9 6 0.000007754 0.000001225 0.000002287 10 1 -0.000005486 -0.000006986 -0.000003390 11 6 0.000004681 -0.000004538 -0.000005183 12 1 -0.000002167 0.000005435 -0.000001701 13 1 -0.000002456 0.000003291 0.000000699 14 1 0.000002791 -0.000003265 0.000004518 15 6 -0.000012593 -0.000009477 0.000000813 16 1 0.000004301 -0.000005225 0.000001910 17 1 0.000003759 0.000000082 -0.000001657 18 1 -0.000002120 0.000000916 0.000000051 19 8 0.000003280 -0.000004845 -0.000000171 20 8 -0.000007784 -0.000002581 -0.000001539 21 1 0.000012363 0.000003786 0.000001653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012593 RMS 0.000004959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011647 RMS 0.000003672 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= -4.16D-08 DEPred=-8.50D-08 R= 4.90D-01 Trust test= 4.90D-01 RLast= 7.32D-03 DXMaxT set to 5.15D-01 ITU= 0 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00096 0.00216 0.00336 0.00509 0.00781 Eigenvalues --- 0.00886 0.00949 0.01832 0.04234 0.04708 Eigenvalues --- 0.05545 0.05556 0.05585 0.05634 0.05689 Eigenvalues --- 0.05942 0.07118 0.07233 0.08117 0.09816 Eigenvalues --- 0.13124 0.15360 0.15561 0.15851 0.15993 Eigenvalues --- 0.16000 0.16002 0.16012 0.16041 0.16118 Eigenvalues --- 0.16238 0.16397 0.17117 0.17732 0.22347 Eigenvalues --- 0.24749 0.26757 0.28117 0.29368 0.31113 Eigenvalues --- 0.33139 0.33178 0.33598 0.33819 0.33942 Eigenvalues --- 0.34071 0.34122 0.34190 0.34229 0.34302 Eigenvalues --- 0.34369 0.34755 0.35112 0.37192 0.38582 Eigenvalues --- 0.44277 0.54686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.76764063D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.19065 -0.12318 -0.11291 -0.02476 0.07020 Iteration 1 RMS(Cart)= 0.00047070 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05650 0.00001 0.00001 0.00001 0.00002 2.05651 R2 2.06025 0.00001 0.00001 0.00001 0.00002 2.06028 R3 2.05909 0.00000 0.00001 0.00000 0.00001 2.05910 R4 2.87715 0.00001 0.00001 0.00000 0.00001 2.87716 R5 2.92923 -0.00001 -0.00001 -0.00004 -0.00005 2.92918 R6 2.87555 0.00001 0.00005 0.00001 0.00006 2.87561 R7 2.71415 0.00000 0.00000 -0.00001 -0.00001 2.71413 R8 2.06444 0.00000 0.00002 -0.00001 0.00002 2.06446 R9 2.06697 0.00000 0.00001 0.00000 0.00001 2.06698 R10 2.80602 0.00001 0.00002 0.00001 0.00003 2.80604 R11 2.04457 0.00001 0.00002 0.00000 0.00003 2.04460 R12 2.80556 0.00001 -0.00002 0.00002 0.00000 2.80556 R13 2.06950 0.00000 -0.00002 0.00001 -0.00001 2.06949 R14 2.07773 0.00000 0.00004 -0.00002 0.00002 2.07774 R15 2.05918 0.00000 0.00002 -0.00001 0.00001 2.05919 R16 2.05939 0.00000 0.00001 0.00000 0.00001 2.05940 R17 2.05802 0.00000 0.00001 0.00000 0.00001 2.05804 R18 2.05819 0.00000 0.00000 0.00000 0.00000 2.05819 R19 2.69033 0.00000 -0.00001 0.00002 0.00001 2.69034 R20 1.81957 0.00001 0.00000 0.00001 0.00001 1.81959 A1 1.89404 0.00000 -0.00002 -0.00001 -0.00003 1.89401 A2 1.89517 0.00000 0.00000 0.00000 0.00000 1.89516 A3 1.93503 0.00001 0.00007 0.00006 0.00013 1.93517 A4 1.89561 0.00000 0.00000 0.00001 0.00000 1.89561 A5 1.92166 0.00000 -0.00003 -0.00003 -0.00005 1.92160 A6 1.92153 -0.00001 -0.00002 -0.00003 -0.00005 1.92148 A7 1.92520 0.00000 0.00005 -0.00006 -0.00001 1.92519 A8 1.94019 0.00000 -0.00005 0.00000 -0.00005 1.94014 A9 1.92497 0.00000 0.00005 0.00001 0.00006 1.92503 A10 1.94700 0.00000 0.00002 -0.00002 0.00000 1.94700 A11 1.93886 0.00000 -0.00004 0.00000 -0.00004 1.93883 A12 1.78373 0.00000 -0.00003 0.00006 0.00003 1.78377 A13 1.85865 0.00000 0.00007 -0.00002 0.00004 1.85869 A14 1.87026 0.00000 0.00002 -0.00004 -0.00001 1.87025 A15 2.01896 0.00000 -0.00010 0.00004 -0.00005 2.01890 A16 1.86351 0.00000 -0.00001 0.00000 -0.00001 1.86350 A17 1.92303 0.00000 0.00002 0.00001 0.00003 1.92306 A18 1.92209 0.00000 0.00000 0.00000 0.00001 1.92209 A19 2.07473 0.00000 -0.00006 -0.00001 -0.00007 2.07466 A20 2.12606 0.00000 0.00004 -0.00002 0.00002 2.12608 A21 2.06772 0.00000 -0.00005 0.00003 -0.00001 2.06771 A22 1.94131 0.00000 0.00003 -0.00002 0.00002 1.94132 A23 1.94649 0.00000 -0.00005 0.00003 -0.00002 1.94646 A24 1.95596 0.00000 0.00001 -0.00001 0.00000 1.95596 A25 1.87133 -0.00001 -0.00005 -0.00002 -0.00008 1.87126 A26 1.87973 0.00000 0.00009 -0.00005 0.00004 1.87977 A27 1.86467 0.00000 -0.00002 0.00006 0.00004 1.86471 A28 1.91287 0.00000 0.00000 0.00002 0.00002 1.91289 A29 1.93585 0.00000 -0.00002 -0.00002 -0.00004 1.93581 A30 1.92619 0.00000 0.00001 -0.00001 0.00001 1.92619 A31 1.89502 0.00000 -0.00001 -0.00002 -0.00003 1.89499 A32 1.89573 0.00000 0.00002 0.00003 0.00005 1.89578 A33 1.89742 0.00000 0.00000 0.00000 0.00001 1.89743 A34 1.92103 0.00000 -0.00003 0.00000 -0.00003 1.92100 A35 1.76879 0.00001 -0.00004 0.00007 0.00003 1.76882 D1 1.00786 0.00000 -0.00045 -0.00044 -0.00089 1.00697 D2 -3.10612 0.00000 -0.00043 -0.00049 -0.00092 -3.10704 D3 -1.14036 0.00000 -0.00047 -0.00041 -0.00088 -1.14124 D4 -1.08831 0.00000 -0.00045 -0.00045 -0.00090 -1.08922 D5 1.08090 0.00000 -0.00043 -0.00051 -0.00094 1.07996 D6 3.04665 0.00000 -0.00047 -0.00043 -0.00089 3.04576 D7 3.10535 0.00000 -0.00042 -0.00042 -0.00084 3.10451 D8 -1.00862 0.00000 -0.00040 -0.00048 -0.00088 -1.00950 D9 0.95714 0.00000 -0.00044 -0.00040 -0.00083 0.95630 D10 1.01222 0.00000 0.00004 -0.00013 -0.00009 1.01214 D11 -0.97704 0.00000 0.00001 -0.00010 -0.00009 -0.97714 D12 -3.12786 0.00000 0.00006 -0.00011 -0.00005 -3.12791 D13 -1.15307 0.00000 0.00006 -0.00008 -0.00002 -1.15309 D14 3.14085 0.00000 0.00003 -0.00006 -0.00003 3.14083 D15 0.99003 0.00000 0.00008 -0.00006 0.00001 0.99005 D16 -3.13087 0.00000 0.00011 -0.00015 -0.00004 -3.13091 D17 1.16305 0.00000 0.00008 -0.00013 -0.00005 1.16300 D18 -0.98777 0.00000 0.00012 -0.00013 -0.00001 -0.98778 D19 -1.10925 0.00000 -0.00045 -0.00038 -0.00084 -1.11009 D20 3.08172 0.00000 -0.00043 -0.00036 -0.00078 3.08094 D21 0.97780 0.00000 -0.00043 -0.00034 -0.00077 0.97703 D22 1.04757 0.00000 -0.00042 -0.00047 -0.00088 1.04669 D23 -1.04464 0.00000 -0.00039 -0.00044 -0.00083 -1.04547 D24 3.13462 0.00000 -0.00039 -0.00042 -0.00081 3.13381 D25 3.12040 -0.00001 -0.00047 -0.00043 -0.00090 3.11950 D26 1.02819 0.00000 -0.00044 -0.00041 -0.00085 1.02735 D27 -1.07573 0.00000 -0.00044 -0.00039 -0.00083 -1.07656 D28 1.04012 0.00000 -0.00026 0.00002 -0.00023 1.03988 D29 -1.10011 0.00000 -0.00032 0.00009 -0.00024 -1.10035 D30 3.10450 0.00000 -0.00031 0.00007 -0.00024 3.10425 D31 -1.52581 0.00000 0.00066 0.00001 0.00067 -1.52514 D32 1.42972 0.00000 0.00023 0.00004 0.00027 1.42999 D33 0.58287 0.00000 0.00070 0.00002 0.00071 0.58358 D34 -2.74478 0.00000 0.00027 0.00004 0.00031 -2.74447 D35 2.63406 0.00000 0.00069 0.00003 0.00072 2.63479 D36 -0.69359 0.00000 0.00027 0.00005 0.00032 -0.69327 D37 0.72995 0.00000 -0.00080 0.00008 -0.00072 0.72923 D38 -1.35824 0.00000 -0.00072 0.00010 -0.00062 -1.35885 D39 2.83528 0.00000 -0.00066 0.00001 -0.00065 2.83463 D40 -2.59699 0.00000 -0.00122 0.00010 -0.00112 -2.59811 D41 1.59802 0.00000 -0.00114 0.00012 -0.00102 1.59700 D42 -0.49165 0.00000 -0.00108 0.00003 -0.00105 -0.49270 D43 1.86086 0.00000 0.00037 -0.00035 0.00002 1.86088 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001578 0.001800 YES RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-2.119781D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5225 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5501 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5217 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4363 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0925 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0938 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4849 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0819 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4846 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0951 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0995 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0897 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0898 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0891 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0891 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4237 -DE/DX = 0.0 ! ! R20 R(20,21) 0.9629 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.5202 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.585 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.8693 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6102 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.103 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0957 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.3059 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.1647 -DE/DX = 0.0 ! ! A9 A(2,5,19) 110.2925 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.5548 -DE/DX = 0.0 ! ! A11 A(6,5,19) 111.0887 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.2002 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.4927 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.1578 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.6778 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.7713 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.1814 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.1274 -DE/DX = 0.0 ! ! A19 A(6,9,10) 118.8735 -DE/DX = 0.0 ! ! A20 A(6,9,11) 121.8144 -DE/DX = 0.0 ! ! A21 A(10,9,11) 118.4716 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.2286 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.5255 -DE/DX = 0.0 ! ! A24 A(9,11,14) 112.0682 -DE/DX = 0.0 ! ! A25 A(12,11,13) 107.2195 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.7006 -DE/DX = 0.0 ! ! A27 A(13,11,14) 106.8378 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.5994 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.916 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.3624 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.5767 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.6175 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.7144 -DE/DX = 0.0 ! ! A34 A(5,19,20) 110.0669 -DE/DX = 0.0 ! ! A35 A(19,20,21) 101.3444 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 57.7459 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -177.9674 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -65.338 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -62.3557 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 61.931 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 174.5604 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 177.9237 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -57.7896 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 54.8398 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 57.9961 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -55.9804 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -179.2132 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -66.0659 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 179.9576 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 56.7248 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -179.3858 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 66.6377 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -56.595 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -63.5555 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 176.5696 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 56.0238 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 60.0212 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -59.8536 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 179.6005 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 178.7859 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 58.9111 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -61.6347 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 59.5943 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -63.0316 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 177.8745 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -87.4226 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 81.9169 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) 33.3962 -DE/DX = 0.0 ! ! D34 D(7,6,9,11) -157.2643 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) 150.9208 -DE/DX = 0.0 ! ! D36 D(8,6,9,11) -39.7396 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 41.8228 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -77.8211 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) 162.4496 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -148.7963 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 91.5597 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) -28.1695 -DE/DX = 0.0 ! ! D43 D(5,19,20,21) 106.6196 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.896369 0.827928 1.485078 2 6 0 -2.051161 0.000193 0.795744 3 1 0 -2.344082 -0.878830 1.370320 4 1 0 -2.864302 0.259729 0.118450 5 6 0 -0.783583 -0.290637 0.004075 6 6 0 0.389795 -0.609544 0.965446 7 1 0 0.073708 -1.464423 1.567718 8 1 0 0.487003 0.239129 1.648595 9 6 0 1.694324 -0.894761 0.316042 10 1 0 1.915922 -1.909229 0.012154 11 6 0 2.597660 0.192996 -0.136635 12 1 0 2.643197 1.002677 0.599337 13 1 0 2.255578 0.633340 -1.084235 14 1 0 3.614576 -0.161690 -0.302332 15 6 0 -1.006972 -1.414302 -0.997409 16 1 0 -1.240236 -2.336659 -0.465931 17 1 0 -0.116603 -1.578337 -1.602706 18 1 0 -1.838977 -1.173566 -1.657753 19 8 0 -0.464539 0.818698 -0.850583 20 8 0 -0.267591 1.994271 -0.072088 21 1 0 0.688816 2.094988 -0.119766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088250 0.000000 3 H 1.768231 1.090239 0.000000 4 H 1.768451 1.089626 1.770346 0.000000 5 C 2.163990 1.522523 2.155865 2.155314 0.000000 6 C 2.750072 2.521675 2.776782 3.473066 1.550081 7 H 3.023724 2.693717 2.495514 3.702024 2.134877 8 H 2.460464 2.688256 3.056519 3.684157 2.144641 9 C 4.150589 3.880685 4.173785 4.706694 2.569497 10 H 4.918852 4.471873 4.588460 5.250354 3.147575 11 C 4.819688 4.745317 5.276413 5.468322 3.418553 12 H 4.628470 4.804222 5.385855 5.578151 3.710770 13 H 4.886502 4.741645 5.428478 5.272496 3.357775 14 H 5.877474 5.773435 6.230382 6.506191 4.410705 15 C 3.461412 2.511280 2.771414 2.738101 1.521676 16 H 3.775124 2.776742 2.591439 3.117743 2.148404 17 H 4.300243 3.462200 3.780192 3.727025 2.164435 18 H 3.726482 2.728072 3.084028 2.502104 2.157567 19 O 2.739624 2.428520 3.368485 2.647703 1.436264 20 O 2.537329 2.812579 3.827148 3.128554 2.343684 21 H 3.296081 3.568444 4.501379 4.006191 2.806154 6 7 8 9 10 6 C 0.000000 7 H 1.092456 0.000000 8 H 1.093795 1.754835 0.000000 9 C 1.484881 2.125466 2.125801 0.000000 10 H 2.219687 2.451812 3.055355 1.081942 0.000000 11 C 2.594864 3.467303 2.764787 1.484637 2.215007 12 H 2.794836 3.691425 2.516569 2.140300 3.058252 13 H 3.037615 4.024180 3.278967 2.147295 2.789641 14 H 3.493859 4.210932 3.707896 2.146426 2.457279 15 C 2.539960 2.783928 3.459355 3.048291 3.131690 16 H 2.772863 2.573513 3.753566 3.361873 3.220651 17 H 2.791130 3.178173 3.773392 2.725496 2.616950 18 H 3.488083 3.761200 4.282269 4.056824 4.174812 19 O 2.463276 3.369055 2.736280 2.992933 3.721894 20 O 2.878973 3.842917 2.571126 3.513725 4.473493 21 H 2.929435 3.986899 2.571389 3.184270 4.190101 11 12 13 14 15 11 C 0.000000 12 H 1.095131 0.000000 13 H 1.099485 1.766656 0.000000 14 H 1.089669 1.764182 1.757931 0.000000 15 C 4.039519 4.659949 3.852871 4.838479 0.000000 16 H 4.608365 5.231348 4.628597 5.322260 1.089781 17 H 3.557276 4.373457 3.284445 4.197566 1.089058 18 H 4.885186 5.469952 4.512119 5.709843 1.089147 19 O 3.205977 3.434260 2.736420 4.230949 2.302625 20 O 3.385029 3.147501 3.040224 4.446618 3.608501 21 H 2.694725 2.351565 2.349757 3.699460 3.995131 16 17 18 19 20 16 H 0.000000 17 H 1.769141 0.000000 18 H 1.769665 1.770153 0.000000 19 O 3.271993 2.536242 2.551415 0.000000 20 O 4.456243 3.889617 3.875407 1.423663 0.000000 21 H 4.845675 4.042416 4.408921 1.869021 0.962877 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 -1.898716 0.858160 1.478266 2 6 0 -2.065031 0.037490 0.783191 3 1 0 -2.379508 -0.838663 1.350712 4 1 0 -2.867974 0.316934 0.101664 5 6 0 -0.797867 -0.274217 -0.001162 6 6 0 0.362017 -0.621776 0.966632 7 1 0 0.024661 -1.473481 1.561820 8 1 0 0.471222 0.221010 1.655235 9 6 0 1.665218 -0.929393 0.324830 10 1 0 1.868731 -1.946392 0.016782 11 6 0 2.593260 0.142594 -0.115318 12 1 0 2.649652 0.947136 0.625522 13 1 0 2.266807 0.594894 -1.062800 14 1 0 3.604068 -0.231403 -0.275851 15 6 0 -1.036426 -1.387664 -1.010530 16 1 0 -1.291815 -2.308095 -0.485929 17 1 0 -0.145194 -1.566100 -1.610458 18 1 0 -1.858724 -1.126732 -1.675346 19 8 0 -0.450680 0.833221 -0.847268 20 8 0 -0.235927 2.000321 -0.060773 21 1 0 0.722614 2.082188 -0.101143 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5704488 1.6607614 1.3277180 ********************************************************************** 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 -- -19.30596 -19.30498 -10.34976 -10.29464 -10.28533 Alpha occ. eigenvalues -- -10.28477 -10.27689 -10.27043 -1.23082 -1.01920 Alpha occ. eigenvalues -- -0.90608 -0.86348 -0.79586 -0.79150 -0.69248 Alpha occ. eigenvalues -- -0.65492 -0.60651 -0.58092 -0.56180 -0.53932 Alpha occ. eigenvalues -- -0.52804 -0.50431 -0.49959 -0.47838 -0.47584 Alpha occ. eigenvalues -- -0.46889 -0.45048 -0.43730 -0.42563 -0.41974 Alpha occ. eigenvalues -- -0.38061 -0.35663 -0.26909 Alpha virt. eigenvalues -- 0.02901 0.03491 0.03655 0.04111 0.05169 Alpha virt. eigenvalues -- 0.05423 0.05654 0.05828 0.06297 0.07489 Alpha virt. eigenvalues -- 0.07861 0.08006 0.08922 0.10049 0.10538 Alpha virt. eigenvalues -- 0.10903 0.11341 0.11677 0.12023 0.12644 Alpha virt. eigenvalues -- 0.13026 0.13474 0.13714 0.14266 0.14593 Alpha virt. eigenvalues -- 0.15162 0.15325 0.15744 0.15801 0.16380 Alpha virt. eigenvalues -- 0.16597 0.17419 0.17768 0.18465 0.19303 Alpha virt. eigenvalues -- 0.19367 0.20528 0.21362 0.21729 0.22369 Alpha virt. eigenvalues -- 0.22826 0.23674 0.23918 0.24309 0.25149 Alpha virt. eigenvalues -- 0.25388 0.25786 0.26323 0.26735 0.27533 Alpha virt. eigenvalues -- 0.28065 0.28930 0.29078 0.29116 0.29943 Alpha virt. eigenvalues -- 0.30655 0.30937 0.31419 0.32147 0.32515 Alpha virt. eigenvalues -- 0.32928 0.33064 0.33632 0.34306 0.34671 Alpha virt. eigenvalues -- 0.35413 0.35890 0.36523 0.37025 0.37106 Alpha virt. eigenvalues -- 0.37398 0.38507 0.38613 0.39332 0.39590 Alpha virt. eigenvalues -- 0.39799 0.40547 0.40782 0.41296 0.41962 Alpha virt. eigenvalues -- 0.42358 0.42858 0.43087 0.43290 0.43691 Alpha virt. eigenvalues -- 0.44149 0.44751 0.45207 0.45652 0.46172 Alpha virt. eigenvalues -- 0.46705 0.46773 0.47625 0.48034 0.48277 Alpha virt. eigenvalues -- 0.48352 0.49045 0.49709 0.50335 0.50802 Alpha virt. eigenvalues -- 0.51312 0.51532 0.52061 0.52520 0.52958 Alpha virt. eigenvalues -- 0.53491 0.54680 0.54791 0.55312 0.55797 Alpha virt. eigenvalues -- 0.56212 0.56616 0.57057 0.58221 0.58381 Alpha virt. eigenvalues -- 0.59081 0.59596 0.60049 0.60283 0.60624 Alpha virt. eigenvalues -- 0.61573 0.62166 0.62499 0.63582 0.64201 Alpha virt. eigenvalues -- 0.64982 0.65421 0.66076 0.66662 0.67165 Alpha virt. eigenvalues -- 0.67642 0.68263 0.70695 0.71015 0.71756 Alpha virt. eigenvalues -- 0.72522 0.73086 0.73132 0.74771 0.75995 Alpha virt. eigenvalues -- 0.76544 0.76847 0.77704 0.78187 0.78497 Alpha virt. eigenvalues -- 0.79169 0.79754 0.79930 0.80613 0.81005 Alpha virt. eigenvalues -- 0.81921 0.82821 0.83460 0.84169 0.84446 Alpha virt. eigenvalues -- 0.84814 0.85667 0.85782 0.87306 0.87795 Alpha virt. eigenvalues -- 0.88466 0.89052 0.89388 0.90202 0.90417 Alpha virt. eigenvalues -- 0.90973 0.91672 0.92444 0.93033 0.93552 Alpha virt. eigenvalues -- 0.94444 0.94904 0.95648 0.95723 0.96591 Alpha virt. eigenvalues -- 0.97022 0.97504 0.98335 0.98857 0.99069 Alpha virt. eigenvalues -- 0.99724 1.00638 1.00744 1.01881 1.02340 Alpha virt. eigenvalues -- 1.03072 1.03656 1.04696 1.05236 1.06617 Alpha virt. eigenvalues -- 1.07454 1.08174 1.08851 1.09126 1.10422 Alpha virt. eigenvalues -- 1.10553 1.11465 1.12033 1.12252 1.13179 Alpha virt. eigenvalues -- 1.13258 1.14073 1.14917 1.15777 1.16152 Alpha virt. eigenvalues -- 1.16695 1.17551 1.18250 1.18877 1.19571 Alpha virt. eigenvalues -- 1.20385 1.20564 1.20863 1.22041 1.23023 Alpha virt. eigenvalues -- 1.23673 1.24008 1.25161 1.25638 1.26485 Alpha virt. eigenvalues -- 1.26901 1.27801 1.29154 1.29770 1.30737 Alpha virt. eigenvalues -- 1.31038 1.32423 1.33148 1.33746 1.34686 Alpha virt. eigenvalues -- 1.35229 1.36091 1.37020 1.37828 1.38561 Alpha virt. eigenvalues -- 1.39349 1.39917 1.41266 1.41452 1.42791 Alpha virt. eigenvalues -- 1.43086 1.44496 1.45014 1.45558 1.46408 Alpha virt. eigenvalues -- 1.47484 1.48345 1.49224 1.49252 1.50595 Alpha virt. eigenvalues -- 1.51004 1.51937 1.52266 1.52712 1.52872 Alpha virt. eigenvalues -- 1.54817 1.55880 1.56196 1.56695 1.57598 Alpha virt. eigenvalues -- 1.58128 1.58687 1.59305 1.59586 1.59789 Alpha virt. eigenvalues -- 1.61210 1.61805 1.62887 1.63911 1.64645 Alpha virt. eigenvalues -- 1.64986 1.65546 1.66079 1.66542 1.66882 Alpha virt. eigenvalues -- 1.67914 1.68521 1.69594 1.70166 1.70601 Alpha virt. eigenvalues -- 1.71843 1.72788 1.73192 1.73558 1.74753 Alpha virt. eigenvalues -- 1.75547 1.76023 1.77441 1.77860 1.78179 Alpha virt. eigenvalues -- 1.79041 1.80027 1.80397 1.81902 1.82422 Alpha virt. eigenvalues -- 1.82877 1.83825 1.84861 1.85884 1.86032 Alpha virt. eigenvalues -- 1.87219 1.88105 1.89145 1.89861 1.92201 Alpha virt. eigenvalues -- 1.93146 1.93869 1.94527 1.95575 1.96283 Alpha virt. eigenvalues -- 1.97588 1.97793 1.99158 2.00119 2.00866 Alpha virt. eigenvalues -- 2.01179 2.01637 2.03401 2.04899 2.05556 Alpha virt. eigenvalues -- 2.06808 2.07677 2.08869 2.09130 2.09724 Alpha virt. eigenvalues -- 2.11085 2.12503 2.12667 2.12985 2.14390 Alpha virt. eigenvalues -- 2.15642 2.16806 2.17544 2.17992 2.19111 Alpha virt. eigenvalues -- 2.20455 2.21402 2.22079 2.23410 2.24121 Alpha virt. eigenvalues -- 2.24940 2.25904 2.28944 2.30197 2.31839 Alpha virt. eigenvalues -- 2.32298 2.32905 2.34450 2.35468 2.35838 Alpha virt. eigenvalues -- 2.37931 2.38213 2.39364 2.42295 2.43411 Alpha virt. eigenvalues -- 2.44867 2.45898 2.47192 2.48960 2.51926 Alpha virt. eigenvalues -- 2.52850 2.54472 2.57447 2.60760 2.61689 Alpha virt. eigenvalues -- 2.63415 2.64491 2.68926 2.70192 2.71235 Alpha virt. eigenvalues -- 2.72786 2.75349 2.78358 2.79838 2.81132 Alpha virt. eigenvalues -- 2.85197 2.89494 2.93073 2.94126 2.95373 Alpha virt. eigenvalues -- 2.98779 2.99867 3.01989 3.05143 3.06841 Alpha virt. eigenvalues -- 3.08965 3.13805 3.14626 3.15587 3.18293 Alpha virt. eigenvalues -- 3.20520 3.22487 3.23253 3.25118 3.26839 Alpha virt. eigenvalues -- 3.28088 3.29191 3.30311 3.32502 3.33418 Alpha virt. eigenvalues -- 3.34667 3.38108 3.38534 3.39048 3.40339 Alpha virt. eigenvalues -- 3.42042 3.43509 3.44169 3.45966 3.46854 Alpha virt. eigenvalues -- 3.48190 3.48392 3.49010 3.49904 3.51027 Alpha virt. eigenvalues -- 3.53194 3.54373 3.54634 3.56032 3.56850 Alpha virt. eigenvalues -- 3.58197 3.58784 3.59922 3.61062 3.62019 Alpha virt. eigenvalues -- 3.63149 3.63771 3.64790 3.65115 3.66071 Alpha virt. eigenvalues -- 3.68701 3.69879 3.70120 3.71540 3.71911 Alpha virt. eigenvalues -- 3.74059 3.75144 3.76159 3.76681 3.77145 Alpha virt. eigenvalues -- 3.79047 3.79628 3.81538 3.82561 3.83435 Alpha virt. eigenvalues -- 3.85687 3.85913 3.87157 3.88300 3.90220 Alpha virt. eigenvalues -- 3.90712 3.90940 3.92635 3.93586 3.95528 Alpha virt. eigenvalues -- 3.96728 3.97319 3.98203 3.99187 4.00988 Alpha virt. eigenvalues -- 4.02576 4.03210 4.03892 4.05017 4.06891 Alpha virt. eigenvalues -- 4.08035 4.08842 4.09335 4.10686 4.12391 Alpha virt. eigenvalues -- 4.13746 4.15409 4.16522 4.17283 4.18713 Alpha virt. eigenvalues -- 4.19122 4.21107 4.22126 4.22963 4.24787 Alpha virt. eigenvalues -- 4.25663 4.27869 4.30050 4.31961 4.32682 Alpha virt. eigenvalues -- 4.33071 4.35039 4.37803 4.38927 4.40757 Alpha virt. eigenvalues -- 4.41268 4.42214 4.43058 4.45666 4.47081 Alpha virt. eigenvalues -- 4.49473 4.50080 4.50448 4.52081 4.54505 Alpha virt. eigenvalues -- 4.55784 4.57092 4.58099 4.61200 4.61353 Alpha virt. eigenvalues -- 4.61604 4.63652 4.64400 4.65442 4.65892 Alpha virt. eigenvalues -- 4.66831 4.69216 4.70822 4.72008 4.72961 Alpha virt. eigenvalues -- 4.75362 4.76008 4.76606 4.77638 4.79045 Alpha virt. eigenvalues -- 4.82567 4.82829 4.84252 4.86316 4.88504 Alpha virt. eigenvalues -- 4.89198 4.89748 4.93852 4.95216 4.95419 Alpha virt. eigenvalues -- 4.98274 4.99508 5.01145 5.01373 5.03870 Alpha virt. eigenvalues -- 5.05093 5.06390 5.07933 5.09315 5.11861 Alpha virt. eigenvalues -- 5.12213 5.13608 5.16250 5.17163 5.17765 Alpha virt. eigenvalues -- 5.19272 5.21052 5.23053 5.24169 5.24829 Alpha virt. eigenvalues -- 5.26495 5.27124 5.28483 5.30345 5.32148 Alpha virt. eigenvalues -- 5.32985 5.34275 5.35132 5.37338 5.38643 Alpha virt. eigenvalues -- 5.40417 5.41576 5.43986 5.45234 5.46200 Alpha virt. eigenvalues -- 5.50980 5.54106 5.56154 5.57467 5.58709 Alpha virt. eigenvalues -- 5.60109 5.61038 5.66299 5.67176 5.69337 Alpha virt. eigenvalues -- 5.78629 5.81073 5.84615 5.85622 5.86530 Alpha virt. eigenvalues -- 5.89584 5.91843 5.92097 5.96482 5.97286 Alpha virt. eigenvalues -- 5.97976 6.00509 6.06381 6.06973 6.07794 Alpha virt. eigenvalues -- 6.11459 6.15103 6.24602 6.33925 6.38867 Alpha virt. eigenvalues -- 6.41185 6.45029 6.50340 6.51767 6.56890 Alpha virt. eigenvalues -- 6.60571 6.61531 6.65574 6.67575 6.69584 Alpha virt. eigenvalues -- 6.73539 6.77130 6.81243 6.83898 6.88336 Alpha virt. eigenvalues -- 6.98558 6.99764 7.02829 7.06183 7.08030 Alpha virt. eigenvalues -- 7.16142 7.17800 7.27346 7.34189 7.46308 Alpha virt. eigenvalues -- 7.53899 7.68978 7.79506 7.88530 8.27639 Alpha virt. eigenvalues -- 8.44287 15.71029 15.79729 16.33179 17.14834 Alpha virt. eigenvalues -- 17.60403 18.00253 18.74938 19.80472 Beta occ. eigenvalues -- -19.30596 -19.30494 -10.34842 -10.28619 -10.28553 Beta occ. eigenvalues -- -10.28352 -10.27684 -10.27039 -1.23068 -1.01847 Beta occ. eigenvalues -- -0.89549 -0.85401 -0.79481 -0.78976 -0.67845 Beta occ. eigenvalues -- -0.64513 -0.60456 -0.57765 -0.55726 -0.53561 Beta occ. eigenvalues -- -0.52276 -0.49696 -0.49173 -0.47697 -0.47499 Beta occ. eigenvalues -- -0.46800 -0.44842 -0.43330 -0.42034 -0.41640 Beta occ. eigenvalues -- -0.37986 -0.35236 Beta virt. eigenvalues -- 0.01850 0.03206 0.03665 0.03816 0.04391 Beta virt. eigenvalues -- 0.05316 0.05661 0.05980 0.06027 0.06623 Beta virt. eigenvalues -- 0.07644 0.08034 0.08257 0.09192 0.10177 Beta virt. eigenvalues -- 0.10881 0.11378 0.11625 0.11874 0.12327 Beta virt. eigenvalues -- 0.12787 0.13169 0.13566 0.13924 0.14473 Beta virt. eigenvalues -- 0.14766 0.15347 0.15686 0.15974 0.16166 Beta virt. eigenvalues -- 0.16636 0.17006 0.17675 0.17864 0.18607 Beta virt. eigenvalues -- 0.19458 0.19622 0.20694 0.21523 0.21875 Beta virt. eigenvalues -- 0.22848 0.23005 0.23818 0.24100 0.24533 Beta virt. eigenvalues -- 0.25375 0.25656 0.25998 0.26718 0.26906 Beta virt. eigenvalues -- 0.27656 0.28299 0.29105 0.29255 0.29403 Beta virt. eigenvalues -- 0.30092 0.30781 0.31312 0.31651 0.32612 Beta virt. eigenvalues -- 0.32673 0.33045 0.33268 0.33887 0.34608 Beta virt. eigenvalues -- 0.34813 0.35540 0.36114 0.36574 0.37134 Beta virt. eigenvalues -- 0.37431 0.37507 0.38563 0.38719 0.39535 Beta virt. eigenvalues -- 0.39734 0.39962 0.40781 0.41028 0.41469 Beta virt. eigenvalues -- 0.42000 0.42421 0.42996 0.43328 0.43498 Beta virt. eigenvalues -- 0.44062 0.44280 0.44953 0.45353 0.45835 Beta virt. eigenvalues -- 0.46361 0.46801 0.47129 0.47942 0.48122 Beta virt. eigenvalues -- 0.48466 0.48642 0.49084 0.49774 0.50364 Beta virt. eigenvalues -- 0.50888 0.51385 0.51826 0.52232 0.52690 Beta virt. eigenvalues -- 0.53043 0.53540 0.54755 0.55029 0.55420 Beta virt. eigenvalues -- 0.55854 0.56298 0.56693 0.57226 0.58296 Beta virt. eigenvalues -- 0.58561 0.59255 0.59777 0.60200 0.60515 Beta virt. eigenvalues -- 0.60780 0.61773 0.62256 0.62624 0.63663 Beta virt. eigenvalues -- 0.64276 0.65093 0.65495 0.66165 0.67037 Beta virt. eigenvalues -- 0.67477 0.67675 0.68309 0.70734 0.71144 Beta virt. eigenvalues -- 0.71817 0.72730 0.73020 0.73149 0.74859 Beta virt. eigenvalues -- 0.76123 0.76614 0.76918 0.77771 0.78331 Beta virt. eigenvalues -- 0.78528 0.79207 0.79778 0.80060 0.80755 Beta virt. eigenvalues -- 0.81131 0.81956 0.82863 0.83524 0.84216 Beta virt. eigenvalues -- 0.84621 0.84865 0.85786 0.85952 0.87407 Beta virt. eigenvalues -- 0.87891 0.88520 0.89083 0.89460 0.90251 Beta virt. eigenvalues -- 0.90490 0.91065 0.91696 0.92525 0.93135 Beta virt. eigenvalues -- 0.93702 0.94474 0.95051 0.95622 0.95819 Beta virt. eigenvalues -- 0.96801 0.97136 0.97737 0.98350 0.98909 Beta virt. eigenvalues -- 0.99210 0.99795 1.00685 1.00925 1.01937 Beta virt. eigenvalues -- 1.02334 1.03270 1.03763 1.04750 1.05362 Beta virt. eigenvalues -- 1.06670 1.07594 1.08197 1.08927 1.09136 Beta virt. eigenvalues -- 1.10501 1.10736 1.11569 1.12205 1.12333 Beta virt. eigenvalues -- 1.13210 1.13324 1.14123 1.14949 1.15897 Beta virt. eigenvalues -- 1.16389 1.16754 1.17675 1.18298 1.18966 Beta virt. eigenvalues -- 1.19638 1.20394 1.20702 1.20896 1.22116 Beta virt. eigenvalues -- 1.23261 1.23862 1.24016 1.25261 1.25676 Beta virt. eigenvalues -- 1.26641 1.26900 1.27917 1.29271 1.29844 Beta virt. eigenvalues -- 1.30786 1.31091 1.32462 1.33203 1.33769 Beta virt. eigenvalues -- 1.34808 1.35234 1.36165 1.37151 1.37862 Beta virt. eigenvalues -- 1.38600 1.39392 1.39973 1.41284 1.41573 Beta virt. eigenvalues -- 1.42851 1.43126 1.44581 1.45088 1.45784 Beta virt. eigenvalues -- 1.46534 1.47654 1.48469 1.49277 1.49435 Beta virt. eigenvalues -- 1.50654 1.51136 1.52090 1.52402 1.52844 Beta virt. eigenvalues -- 1.53132 1.54901 1.55983 1.56316 1.56893 Beta virt. eigenvalues -- 1.57787 1.58469 1.58853 1.59396 1.59700 Beta virt. eigenvalues -- 1.59893 1.61268 1.61935 1.63035 1.63974 Beta virt. eigenvalues -- 1.64736 1.65140 1.65639 1.66159 1.66837 Beta virt. eigenvalues -- 1.67024 1.68058 1.68606 1.69664 1.70260 Beta virt. eigenvalues -- 1.70938 1.71883 1.72949 1.73398 1.73695 Beta virt. eigenvalues -- 1.74871 1.75688 1.76248 1.77551 1.77939 Beta virt. eigenvalues -- 1.78259 1.79207 1.80109 1.80755 1.81989 Beta virt. eigenvalues -- 1.82762 1.83027 1.84018 1.85017 1.85978 Beta virt. eigenvalues -- 1.86129 1.87394 1.88267 1.89209 1.90008 Beta virt. eigenvalues -- 1.92452 1.93186 1.93911 1.94655 1.95853 Beta virt. eigenvalues -- 1.96469 1.97767 1.98188 1.99326 2.00271 Beta virt. eigenvalues -- 2.00985 2.01335 2.01872 2.03623 2.05050 Beta virt. eigenvalues -- 2.05688 2.07006 2.07816 2.08988 2.09178 Beta virt. eigenvalues -- 2.09735 2.11203 2.12555 2.12900 2.13029 Beta virt. eigenvalues -- 2.14525 2.15949 2.16939 2.17784 2.18113 Beta virt. eigenvalues -- 2.19165 2.20618 2.21473 2.22295 2.23600 Beta virt. eigenvalues -- 2.24294 2.25110 2.25943 2.29155 2.30406 Beta virt. eigenvalues -- 2.32055 2.32659 2.33351 2.34611 2.35764 Beta virt. eigenvalues -- 2.35989 2.38061 2.38381 2.39555 2.42359 Beta virt. eigenvalues -- 2.43564 2.45261 2.46092 2.47570 2.49087 Beta virt. eigenvalues -- 2.52049 2.53028 2.54596 2.57508 2.60832 Beta virt. eigenvalues -- 2.61827 2.63465 2.64624 2.69026 2.70706 Beta virt. eigenvalues -- 2.71383 2.73123 2.75464 2.78417 2.80062 Beta virt. eigenvalues -- 2.81346 2.85298 2.89563 2.93517 2.94541 Beta virt. eigenvalues -- 2.95458 2.98899 3.00006 3.02441 3.05506 Beta virt. eigenvalues -- 3.07079 3.09125 3.14138 3.15882 3.16119 Beta virt. eigenvalues -- 3.18952 3.21640 3.22688 3.24107 3.25476 Beta virt. eigenvalues -- 3.27061 3.28923 3.29556 3.30809 3.33105 Beta virt. eigenvalues -- 3.33964 3.35739 3.38564 3.38954 3.39502 Beta virt. eigenvalues -- 3.40700 3.42216 3.43847 3.44430 3.46246 Beta virt. eigenvalues -- 3.47094 3.48567 3.48670 3.49702 3.50395 Beta virt. eigenvalues -- 3.51433 3.53492 3.54530 3.55189 3.56503 Beta virt. eigenvalues -- 3.57148 3.58616 3.59083 3.60332 3.61292 Beta virt. eigenvalues -- 3.62438 3.63379 3.63855 3.65059 3.65345 Beta virt. eigenvalues -- 3.66857 3.68922 3.70728 3.70847 3.72201 Beta virt. eigenvalues -- 3.72669 3.74214 3.75494 3.76556 3.77311 Beta virt. eigenvalues -- 3.77770 3.79224 3.79972 3.81941 3.83129 Beta virt. eigenvalues -- 3.83766 3.85870 3.86154 3.87883 3.88787 Beta virt. eigenvalues -- 3.90667 3.91107 3.91379 3.92932 3.94194 Beta virt. eigenvalues -- 3.95829 3.97089 3.97964 3.98436 3.99414 Beta virt. eigenvalues -- 4.01249 4.02798 4.03637 4.04087 4.05332 Beta virt. eigenvalues -- 4.07055 4.08406 4.09156 4.09871 4.11100 Beta virt. eigenvalues -- 4.12748 4.14017 4.15925 4.16902 4.17567 Beta virt. eigenvalues -- 4.19003 4.19538 4.21318 4.22884 4.23204 Beta virt. eigenvalues -- 4.25111 4.25942 4.28242 4.30605 4.32141 Beta virt. eigenvalues -- 4.33268 4.33417 4.35326 4.38062 4.39260 Beta virt. eigenvalues -- 4.40945 4.41558 4.42371 4.43709 4.45931 Beta virt. eigenvalues -- 4.47388 4.49793 4.50296 4.50874 4.52378 Beta virt. eigenvalues -- 4.54784 4.56162 4.57410 4.58276 4.61378 Beta virt. eigenvalues -- 4.61521 4.61912 4.64045 4.64638 4.65742 Beta virt. eigenvalues -- 4.66143 4.67192 4.69460 4.70994 4.72111 Beta virt. eigenvalues -- 4.73284 4.75562 4.76257 4.76689 4.77797 Beta virt. eigenvalues -- 4.79157 4.82833 4.83024 4.84421 4.86493 Beta virt. eigenvalues -- 4.88729 4.89400 4.90029 4.94164 4.95440 Beta virt. eigenvalues -- 4.95721 4.98498 4.99654 5.01470 5.01758 Beta virt. eigenvalues -- 5.04149 5.05501 5.06674 5.08519 5.09436 Beta virt. eigenvalues -- 5.11935 5.12446 5.13822 5.16328 5.17222 Beta virt. eigenvalues -- 5.18026 5.19645 5.21271 5.23272 5.24578 Beta virt. eigenvalues -- 5.25109 5.26761 5.27362 5.28665 5.30479 Beta virt. eigenvalues -- 5.32391 5.33190 5.34406 5.35355 5.37546 Beta virt. eigenvalues -- 5.38810 5.40606 5.41785 5.44303 5.45375 Beta virt. eigenvalues -- 5.46337 5.51051 5.54374 5.56604 5.57529 Beta virt. eigenvalues -- 5.58924 5.60366 5.61111 5.66468 5.67382 Beta virt. eigenvalues -- 5.69400 5.79095 5.81312 5.84660 5.85841 Beta virt. eigenvalues -- 5.86581 5.89788 5.91915 5.92378 5.96664 Beta virt. eigenvalues -- 5.97517 5.98159 6.00685 6.06492 6.07136 Beta virt. eigenvalues -- 6.08030 6.11728 6.15156 6.24635 6.34073 Beta virt. eigenvalues -- 6.39320 6.41357 6.45050 6.50372 6.52035 Beta virt. eigenvalues -- 6.56906 6.60617 6.61574 6.65597 6.67619 Beta virt. eigenvalues -- 6.69606 6.73558 6.77153 6.81274 6.83924 Beta virt. eigenvalues -- 6.88347 6.98567 6.99772 7.02838 7.06197 Beta virt. eigenvalues -- 7.08036 7.16154 7.17810 7.27352 7.34197 Beta virt. eigenvalues -- 7.46317 7.53905 7.68981 7.79513 7.88538 Beta virt. eigenvalues -- 8.27644 8.44292 15.71097 15.79760 16.34703 Beta virt. eigenvalues -- 17.14934 17.60599 18.00268 18.75055 19.80734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.376304 0.472031 0.000546 -0.001548 -0.076384 -0.027258 2 C 0.472031 6.880920 0.420481 0.463468 -0.490456 0.032924 3 H 0.000546 0.420481 0.407276 -0.011983 -0.005799 -0.025786 4 H -0.001548 0.463468 -0.011983 0.409325 -0.052827 0.007195 5 C -0.076384 -0.490456 -0.005799 -0.052827 5.980648 -0.191717 6 C -0.027258 0.032924 -0.025786 0.007195 -0.191717 6.079449 7 H 0.004541 0.015240 -0.036167 0.010373 -0.089544 0.489660 8 H -0.034395 -0.130587 0.002049 -0.005139 -0.041463 0.462056 9 C 0.007893 0.003352 0.015678 -0.007703 0.277096 -0.510539 10 H -0.000690 -0.003437 0.000661 -0.000306 -0.029184 -0.043417 11 C -0.002058 0.009614 0.001798 0.002041 -0.018509 0.072106 12 H -0.000050 0.000830 0.000059 0.000198 -0.008028 -0.001636 13 H -0.000119 -0.002903 0.000142 0.000024 0.010140 -0.030162 14 H -0.000063 0.002150 0.000150 0.000152 -0.004915 0.022206 15 C 0.008469 -0.104983 -0.023300 -0.019122 -0.743074 -0.043171 16 H -0.001658 -0.016328 -0.004381 0.001331 -0.056515 -0.003275 17 H 0.002836 0.023876 0.005817 -0.003853 -0.070410 -0.057603 18 H -0.001832 -0.059344 -0.007921 -0.015004 -0.103881 0.016752 19 O 0.008611 -0.018917 -0.007529 -0.019409 -0.405461 0.079993 20 O -0.009475 0.021744 0.005299 0.006660 -0.107167 -0.060186 21 H 0.000906 0.000557 -0.001918 0.001240 0.016669 0.012212 7 8 9 10 11 12 1 H 0.004541 -0.034395 0.007893 -0.000690 -0.002058 -0.000050 2 C 0.015240 -0.130587 0.003352 -0.003437 0.009614 0.000830 3 H -0.036167 0.002049 0.015678 0.000661 0.001798 0.000059 4 H 0.010373 -0.005139 -0.007703 -0.000306 0.002041 0.000198 5 C -0.089544 -0.041463 0.277096 -0.029184 -0.018509 -0.008028 6 C 0.489660 0.462056 -0.510539 -0.043417 0.072106 -0.001636 7 H 0.731869 -0.075415 -0.372657 -0.020688 0.017151 -0.003217 8 H -0.075415 0.588807 -0.108272 0.017599 -0.000032 -0.002605 9 C -0.372657 -0.108272 7.467333 0.367509 -0.274306 0.057192 10 H -0.020688 0.017599 0.367509 0.532862 -0.063063 0.011513 11 C 0.017151 -0.000032 -0.274306 -0.063063 5.818943 0.312117 12 H -0.003217 -0.002605 0.057192 0.011513 0.312117 0.366284 13 H -0.006155 0.002968 0.092503 0.008608 0.279280 0.013618 14 H 0.007548 -0.002595 -0.220817 -0.034026 0.573047 -0.036058 15 C 0.033588 0.029290 -0.062554 0.001580 -0.000166 -0.002747 16 H 0.002855 0.008577 -0.021967 -0.000947 0.003276 -0.000139 17 H -0.013894 -0.005520 0.011997 0.002133 -0.004884 -0.000275 18 H 0.003864 0.002717 0.004106 0.000131 -0.002771 -0.000182 19 O -0.017951 0.029135 0.030570 0.018510 -0.022693 0.009841 20 O 0.010052 -0.013248 -0.015524 -0.001610 0.018330 0.000193 21 H 0.007268 -0.013290 -0.008055 -0.001688 0.014297 -0.000137 13 14 15 16 17 18 1 H -0.000119 -0.000063 0.008469 -0.001658 0.002836 -0.001832 2 C -0.002903 0.002150 -0.104983 -0.016328 0.023876 -0.059344 3 H 0.000142 0.000150 -0.023300 -0.004381 0.005817 -0.007921 4 H 0.000024 0.000152 -0.019122 0.001331 -0.003853 -0.015004 5 C 0.010140 -0.004915 -0.743074 -0.056515 -0.070410 -0.103881 6 C -0.030162 0.022206 -0.043171 -0.003275 -0.057603 0.016752 7 H -0.006155 0.007548 0.033588 0.002855 -0.013894 0.003864 8 H 0.002968 -0.002595 0.029290 0.008577 -0.005520 0.002717 9 C 0.092503 -0.220817 -0.062554 -0.021967 0.011997 0.004106 10 H 0.008608 -0.034026 0.001580 -0.000947 0.002133 0.000131 11 C 0.279280 0.573047 -0.000166 0.003276 -0.004884 -0.002771 12 H 0.013618 -0.036058 -0.002747 -0.000139 -0.000275 -0.000182 13 H 0.381310 -0.050251 -0.006060 0.000180 0.000965 -0.001134 14 H -0.050251 0.549388 0.003292 0.000260 -0.000513 -0.000020 15 C -0.006060 0.003292 6.814393 0.429312 0.406356 0.488803 16 H 0.000180 0.000260 0.429312 0.378203 -0.004752 -0.007307 17 H 0.000965 -0.000513 0.406356 -0.004752 0.392077 -0.003168 18 H -0.001134 -0.000020 0.488803 -0.007307 -0.003168 0.423483 19 O 0.018338 -0.010475 0.093930 0.000292 0.017587 0.032521 20 O -0.000664 0.002071 0.014854 0.001752 0.000050 -0.006694 21 H -0.001517 0.004004 0.007304 0.000434 -0.000200 0.000313 19 20 21 1 H 0.008611 -0.009475 0.000906 2 C -0.018917 0.021744 0.000557 3 H -0.007529 0.005299 -0.001918 4 H -0.019409 0.006660 0.001240 5 C -0.405461 -0.107167 0.016669 6 C 0.079993 -0.060186 0.012212 7 H -0.017951 0.010052 0.007268 8 H 0.029135 -0.013248 -0.013290 9 C 0.030570 -0.015524 -0.008055 10 H 0.018510 -0.001610 -0.001688 11 C -0.022693 0.018330 0.014297 12 H 0.009841 0.000193 -0.000137 13 H 0.018338 -0.000664 -0.001517 14 H -0.010475 0.002071 0.004004 15 C 0.093930 0.014854 0.007304 16 H 0.000292 0.001752 0.000434 17 H 0.017587 0.000050 -0.000200 18 H 0.032521 -0.006694 0.000313 19 O 8.965509 -0.194260 0.004426 20 O -0.194260 8.565048 0.162327 21 H 0.004426 0.162327 0.601539 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000645 0.000914 -0.000817 0.001189 -0.004340 -0.000105 2 C 0.000914 0.022092 0.005537 -0.006270 -0.010441 -0.009767 3 H -0.000817 0.005537 -0.001218 0.002804 -0.007046 -0.002575 4 H 0.001189 -0.006270 0.002804 -0.008407 0.009202 -0.000052 5 C -0.004340 -0.010441 -0.007046 0.009202 0.089954 0.014422 6 C -0.000105 -0.009767 -0.002575 -0.000052 0.014422 0.066071 7 H 0.001682 -0.001923 0.001522 -0.001347 0.005845 0.031328 8 H -0.000886 -0.001383 -0.001079 0.000656 0.000947 0.017674 9 C 0.000093 0.008026 0.002854 -0.000253 -0.064853 -0.236891 10 H -0.000108 -0.000221 0.000081 -0.000073 -0.003699 0.013886 11 C -0.000075 -0.001767 -0.000407 0.000023 0.000272 0.068676 12 H -0.000024 0.000225 0.000048 0.000002 0.000168 -0.000287 13 H -0.000009 0.000712 0.000040 0.000048 -0.000174 -0.014469 14 H 0.000023 -0.000361 -0.000054 -0.000020 0.000444 0.015147 15 C 0.000287 0.002094 -0.000138 0.000640 -0.013583 0.008152 16 H 0.000148 0.000134 0.000359 -0.000714 -0.002091 0.000717 17 H 0.000179 0.001561 0.000883 -0.000809 0.001513 -0.008823 18 H -0.000385 -0.002082 -0.001762 0.002914 0.000923 0.004826 19 O -0.000295 0.002609 -0.000388 0.000573 -0.007817 0.003694 20 O 0.000362 -0.000629 0.000098 -0.000295 -0.000561 -0.000481 21 H 0.000108 -0.000387 -0.000036 -0.000042 -0.000479 0.003430 7 8 9 10 11 12 1 H 0.001682 -0.000886 0.000093 -0.000108 -0.000075 -0.000024 2 C -0.001923 -0.001383 0.008026 -0.000221 -0.001767 0.000225 3 H 0.001522 -0.001079 0.002854 0.000081 -0.000407 0.000048 4 H -0.001347 0.000656 -0.000253 -0.000073 0.000023 0.000002 5 C 0.005845 0.000947 -0.064853 -0.003699 0.000272 0.000168 6 C 0.031328 0.017674 -0.236891 0.013886 0.068676 -0.000287 7 H -0.001822 0.001608 -0.027761 0.002788 0.008755 -0.000204 8 H 0.001608 0.014842 -0.021894 0.001566 0.000311 -0.000404 9 C -0.027761 -0.021894 1.616727 -0.032004 -0.165100 -0.002727 10 H 0.002788 0.001566 -0.032004 -0.080870 0.003232 -0.001573 11 C 0.008755 0.000311 -0.165100 0.003232 0.008644 0.005005 12 H -0.000204 -0.000404 -0.002727 -0.001573 0.005005 0.005271 13 H -0.000610 0.000700 0.008126 -0.000533 0.000175 0.000951 14 H 0.000467 -0.000582 -0.034630 0.002473 0.023923 0.003019 15 C -0.000724 -0.000069 0.005199 0.000732 -0.000268 -0.000132 16 H -0.001071 0.000251 -0.001312 0.000502 0.000147 -0.000016 17 H -0.001975 -0.000579 0.000940 -0.001813 -0.000781 0.000213 18 H 0.002512 0.000131 0.000709 -0.000455 0.000127 -0.000076 19 O 0.002324 -0.000907 -0.000013 -0.000519 0.000537 -0.000094 20 O -0.000129 -0.001108 0.002267 0.000130 -0.001079 0.000015 21 H 0.000126 -0.000078 -0.002350 0.000085 0.001412 -0.000442 13 14 15 16 17 18 1 H -0.000009 0.000023 0.000287 0.000148 0.000179 -0.000385 2 C 0.000712 -0.000361 0.002094 0.000134 0.001561 -0.002082 3 H 0.000040 -0.000054 -0.000138 0.000359 0.000883 -0.001762 4 H 0.000048 -0.000020 0.000640 -0.000714 -0.000809 0.002914 5 C -0.000174 0.000444 -0.013583 -0.002091 0.001513 0.000923 6 C -0.014469 0.015147 0.008152 0.000717 -0.008823 0.004826 7 H -0.000610 0.000467 -0.000724 -0.001071 -0.001975 0.002512 8 H 0.000700 -0.000582 -0.000069 0.000251 -0.000579 0.000131 9 C 0.008126 -0.034630 0.005199 -0.001312 0.000940 0.000709 10 H -0.000533 0.002473 0.000732 0.000502 -0.001813 -0.000455 11 C 0.000175 0.023923 -0.000268 0.000147 -0.000781 0.000127 12 H 0.000951 0.003019 -0.000132 -0.000016 0.000213 -0.000076 13 H 0.055684 -0.010186 -0.000141 -0.000078 0.000935 -0.000174 14 H -0.010186 0.013616 -0.000341 0.000072 -0.000502 0.000107 15 C -0.000141 -0.000341 0.021507 0.000706 -0.001401 -0.003074 16 H -0.000078 0.000072 0.000706 -0.000206 -0.000081 0.001381 17 H 0.000935 -0.000502 -0.001401 -0.000081 0.002304 -0.004323 18 H -0.000174 0.000107 -0.003074 0.001381 -0.004323 0.000227 19 O -0.000202 0.000652 -0.000765 0.000255 0.000507 -0.001114 20 O -0.000121 -0.000153 0.000650 0.000007 -0.000204 0.000284 21 H -0.000693 0.000126 0.000214 0.000011 -0.000173 0.000133 19 20 21 1 H -0.000295 0.000362 0.000108 2 C 0.002609 -0.000629 -0.000387 3 H -0.000388 0.000098 -0.000036 4 H 0.000573 -0.000295 -0.000042 5 C -0.007817 -0.000561 -0.000479 6 C 0.003694 -0.000481 0.003430 7 H 0.002324 -0.000129 0.000126 8 H -0.000907 -0.001108 -0.000078 9 C -0.000013 0.002267 -0.002350 10 H -0.000519 0.000130 0.000085 11 C 0.000537 -0.001079 0.001412 12 H -0.000094 0.000015 -0.000442 13 H -0.000202 -0.000121 -0.000693 14 H 0.000652 -0.000153 0.000126 15 C -0.000765 0.000650 0.000214 16 H 0.000255 0.000007 0.000011 17 H 0.000507 -0.000204 -0.000173 18 H -0.001114 0.000284 0.000133 19 O -0.001137 -0.001161 0.000576 20 O -0.001161 0.003604 0.000432 21 H 0.000576 0.000432 -0.000975 Mulliken charges and spin densities: 1 2 1 H 0.273392 -0.001414 2 C -1.520234 0.008673 3 H 0.264823 -0.001295 4 H 0.234887 -0.000232 5 C 2.210779 0.008606 6 C -0.279800 -0.025427 7 H 0.301679 0.021390 8 H 0.289362 0.009716 9 C -0.732837 1.055154 10 H 0.237948 -0.096394 11 C -0.733518 -0.048237 12 H 0.283231 0.008940 13 H 0.290887 0.039980 14 H 0.195465 0.013241 15 C -1.325993 0.019544 16 H 0.290796 -0.000881 17 H 0.301378 -0.012432 18 H 0.236567 0.000828 19 O -0.612570 -0.002685 20 O -0.399551 0.001927 21 H 0.193308 0.000998 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.747130 0.005732 5 C 2.210779 0.008606 6 C 0.311240 0.005679 9 C -0.494890 0.958760 11 C 0.036065 0.013924 15 C -0.497251 0.007059 19 O -0.612570 -0.002685 20 O -0.206243 0.002924 Electronic spatial extent (au): = 1061.7604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9762 Y= -1.2649 Z= 0.6976 Tot= 1.7435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.8070 YY= -51.4493 ZZ= -52.5993 XY= 4.1214 XZ= -1.2464 YZ= 1.4680 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1449 YY= -0.4974 ZZ= -1.6474 XY= 4.1214 XZ= -1.2464 YZ= 1.4680 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0411 YYY= 7.3252 ZZZ= -3.3447 XYY= 6.1525 XXY= 5.4087 XXZ= -4.8882 XZZ= -2.3741 YZZ= 3.2920 YYZ= 0.8102 XYZ= 1.1999 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -769.5412 YYYY= -403.8708 ZZZZ= -240.1073 XXXY= -4.7140 XXXZ= -0.7019 YYYX= 16.3678 YYYZ= -2.1766 ZZZX= -0.8063 ZZZY= 0.4744 XXYY= -194.4625 XXZZ= -172.7370 YYZZ= -107.9621 XXYZ= 2.9340 YYXZ= -4.6536 ZZXY= 3.6594 N-N= 4.208544109557D+02 E-N=-1.744200260423D+03 KE= 3.844606419537D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00004 0.16704 0.05960 0.05572 2 C(13) -0.00048 -0.53568 -0.19114 -0.17868 3 H(1) -0.00007 -0.30178 -0.10768 -0.10066 4 H(1) 0.00066 2.94095 1.04940 0.98099 5 C(13) 0.05488 61.69860 22.01559 20.58044 6 C(13) -0.02754 -30.95608 -11.04590 -10.32584 7 H(1) 0.00632 28.23363 10.07446 9.41773 8 H(1) 0.00726 32.46174 11.58316 10.82807 9 C(13) 0.03899 43.83215 15.64040 14.62083 10 H(1) -0.01337 -59.75391 -21.32168 -19.93176 11 C(13) -0.02734 -30.73518 -10.96708 -10.25215 12 H(1) 0.00981 43.83185 15.64029 14.62073 13 H(1) 0.02916 130.35193 46.51281 43.48072 14 H(1) 0.00497 22.20635 7.92378 7.40724 15 C(13) 0.00096 1.08245 0.38625 0.36107 16 H(1) 0.00007 0.29845 0.10649 0.09955 17 H(1) 0.00008 0.34789 0.12414 0.11604 18 H(1) -0.00010 -0.44756 -0.15970 -0.14929 19 O(17) 0.00062 -0.37441 -0.13360 -0.12489 20 O(17) 0.00037 -0.22631 -0.08075 -0.07549 21 H(1) 0.00001 0.02843 0.01015 0.00948 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002171 -0.001017 -0.001154 2 Atom 0.008449 -0.005438 -0.003011 3 Atom 0.003593 -0.002168 -0.001425 4 Atom 0.003001 -0.001831 -0.001169 5 Atom 0.045209 -0.038113 -0.007096 6 Atom 0.012623 -0.008889 -0.003733 7 Atom 0.009376 -0.008495 -0.000881 8 Atom 0.001440 -0.001096 -0.000344 9 Atom -0.202440 -0.528224 0.730664 10 Atom -0.052483 0.055781 -0.003299 11 Atom -0.003497 0.001284 0.002212 12 Atom -0.002938 0.012329 -0.009391 13 Atom -0.005340 0.003666 0.001674 14 Atom 0.011032 -0.006145 -0.004887 15 Atom 0.010103 -0.007695 -0.002408 16 Atom 0.003804 -0.000569 -0.003235 17 Atom 0.004847 -0.007049 0.002202 18 Atom 0.002723 -0.002679 -0.000044 19 Atom 0.005810 0.001087 -0.006897 20 Atom -0.003341 -0.001964 0.005305 21 Atom -0.002061 0.005760 -0.003698 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002500 -0.001651 0.001448 2 Atom -0.003017 -0.006015 0.001293 3 Atom 0.000069 -0.001957 -0.000545 4 Atom -0.001517 0.000148 -0.000156 5 Atom -0.030323 0.058553 -0.017712 6 Atom -0.006557 -0.005489 0.000990 7 Atom 0.005055 -0.011436 -0.002297 8 Atom -0.009096 -0.009718 0.007175 9 Atom -0.092635 0.675125 -0.172946 10 Atom -0.030738 0.023763 0.030195 11 Atom 0.009309 0.001832 -0.011907 12 Atom 0.009518 0.000831 0.001779 13 Atom 0.006085 -0.003058 -0.011321 14 Atom 0.008278 -0.007383 -0.002329 15 Atom -0.000030 0.000423 0.002782 16 Atom 0.004106 0.001724 0.001034 17 Atom 0.003540 0.009008 0.004535 18 Atom 0.000307 0.003079 0.000759 19 Atom -0.013059 0.007174 -0.004315 20 Atom -0.003266 0.002606 0.000905 21 Atom -0.003089 -0.000170 -0.000739 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0027 -1.428 -0.510 -0.476 0.2502 0.8225 -0.5108 1 H(1) Bbb -0.0017 -0.908 -0.324 -0.303 0.5389 0.3200 0.7792 Bcc 0.0044 2.336 0.833 0.779 0.8043 -0.4703 -0.3632 Baa -0.0061 -0.814 -0.291 -0.272 0.1735 0.9821 -0.0740 2 C(13) Bbb -0.0056 -0.750 -0.268 -0.250 0.3938 -0.0003 0.9192 Bcc 0.0117 1.564 0.558 0.522 0.9027 -0.1886 -0.3868 Baa -0.0026 -1.404 -0.501 -0.468 0.1960 0.7345 0.6497 3 H(1) Bbb -0.0016 -0.877 -0.313 -0.292 0.2653 -0.6775 0.6860 Bcc 0.0043 2.281 0.814 0.761 0.9440 0.0379 -0.3277 Baa -0.0023 -1.216 -0.434 -0.406 0.2722 0.9572 0.0983 4 H(1) Bbb -0.0012 -0.622 -0.222 -0.208 -0.0656 -0.0834 0.9944 Bcc 0.0034 1.838 0.656 0.613 0.9600 -0.2772 0.0401 Baa -0.0483 -6.482 -2.313 -2.162 0.4337 0.8675 -0.2434 5 C(13) Bbb -0.0443 -5.944 -2.121 -1.983 -0.3906 0.4245 0.8169 Bcc 0.0926 12.426 4.434 4.145 0.8120 -0.2592 0.5229 Baa -0.0108 -1.446 -0.516 -0.482 0.2884 0.9532 0.0907 6 C(13) Bbb -0.0052 -0.704 -0.251 -0.235 0.2349 -0.1622 0.9584 Bcc 0.0160 2.150 0.767 0.717 0.9283 -0.2551 -0.2707 Baa -0.0100 -5.341 -1.906 -1.782 -0.3822 0.8881 -0.2554 7 H(1) Bbb -0.0079 -4.222 -1.506 -1.408 0.4158 0.4121 0.8107 Bcc 0.0179 9.563 3.412 3.190 0.8252 0.2037 -0.5268 Baa -0.0096 -5.120 -1.827 -1.708 0.7693 0.4088 0.4910 8 H(1) Bbb -0.0079 -4.216 -1.505 -1.406 0.0305 0.7442 -0.6673 Bcc 0.0175 9.336 3.331 3.114 0.6382 -0.5283 -0.5600 Baa -0.5571 -74.754 -26.674 -24.935 0.8607 0.3006 -0.4109 9 C(13) Bbb -0.5512 -73.966 -26.393 -24.673 -0.2154 0.9463 0.2411 Bcc 1.1083 148.721 53.067 49.608 0.4613 -0.1190 0.8792 Baa -0.0746 -39.787 -14.197 -13.271 0.8602 0.2986 -0.4133 10 H(1) Bbb 0.0028 1.494 0.533 0.498 0.4811 -0.2065 0.8520 Bcc 0.0718 38.293 13.664 12.773 -0.1691 0.9318 0.3213 Baa -0.0158 -2.116 -0.755 -0.706 -0.5714 0.6562 0.4929 11 C(13) Bbb 0.0005 0.065 0.023 0.022 0.7641 0.2063 0.6112 Bcc 0.0153 2.051 0.732 0.684 0.2994 0.7259 -0.6193 Baa -0.0095 -5.088 -1.816 -1.697 -0.0229 -0.0712 0.9972 12 H(1) Bbb -0.0075 -4.004 -1.429 -1.336 0.9019 -0.4319 -0.0101 Bcc 0.0170 9.093 3.245 3.033 0.4314 0.8991 0.0741 Baa -0.0099 -5.296 -1.890 -1.767 -0.5468 0.6667 0.5066 13 H(1) Bbb -0.0061 -3.270 -1.167 -1.091 0.7838 0.1947 0.5897 Bcc 0.0161 8.566 3.057 2.857 0.2945 0.7195 -0.6290 Baa -0.0096 -5.146 -1.836 -1.716 -0.4365 0.8628 -0.2550 14 H(1) Bbb -0.0074 -3.970 -1.417 -1.324 0.1978 0.3686 0.9083 Bcc 0.0171 9.116 3.253 3.041 0.8777 0.3460 -0.3316 Baa -0.0089 -1.193 -0.426 -0.398 0.0102 0.9187 -0.3949 15 C(13) Bbb -0.0012 -0.165 -0.059 -0.055 -0.0332 0.3950 0.9181 Bcc 0.0101 1.358 0.484 0.453 0.9994 0.0037 0.0346 Baa -0.0036 -1.943 -0.693 -0.648 -0.1717 -0.1002 0.9800 16 H(1) Bbb -0.0030 -1.619 -0.578 -0.540 -0.5143 0.8576 -0.0024 Bcc 0.0067 3.562 1.271 1.188 0.8402 0.5045 0.1988 Baa -0.0089 -4.750 -1.695 -1.585 0.0197 0.9199 -0.3916 17 H(1) Bbb -0.0052 -2.792 -0.996 -0.931 0.6922 -0.2952 -0.6586 Bcc 0.0141 7.543 2.691 2.516 0.7214 0.2581 0.6426 Baa -0.0030 -1.587 -0.566 -0.529 0.1778 0.8910 -0.4177 18 H(1) Bbb -0.0018 -0.961 -0.343 -0.321 -0.5243 0.4449 0.7261 Bcc 0.0048 2.548 0.909 0.850 0.8328 0.0899 0.5462 Baa -0.0109 0.789 0.282 0.263 -0.6271 -0.4554 0.6320 19 O(17) Bbb -0.0084 0.610 0.218 0.203 0.2426 0.6567 0.7140 Bcc 0.0193 -1.399 -0.499 -0.467 0.7402 -0.6011 0.3013 Baa -0.0066 0.475 0.169 0.158 0.7757 0.5932 -0.2155 20 O(17) Bbb 0.0005 -0.039 -0.014 -0.013 -0.5714 0.8050 0.1594 Bcc 0.0060 -0.436 -0.156 -0.146 0.2681 -0.0005 0.9634 Baa -0.0039 -2.102 -0.750 -0.701 0.4053 0.1971 0.8927 21 H(1) Bbb -0.0029 -1.565 -0.558 -0.522 0.8544 0.2657 -0.4465 Bcc 0.0069 3.666 1.308 1.223 -0.3252 0.9437 -0.0607 --------------------------------------------------------------------------------- 1\1\GINC-NODE350\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\04-Jul-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M007\\0,2\H,-1.8963693 668,0.8279284302,1.4850782859\C,-2.0511609417,0.0001929832,0.795743560 8\H,-2.3440816051,-0.8788301027,1.3703199684\H,-2.8643020473,0.2597287 482,0.1184497743\C,-0.7835828033,-0.2906372542,0.0040753116\C,0.389795 3651,-0.6095440159,0.9654463142\H,0.0737077376,-1.4644232868,1.5677175 611\H,0.487002678,0.23912918,1.6485952006\C,1.6943243774,-0.8947608698 ,0.3160417383\H,1.9159221298,-1.9092289129,0.0121544934\C,2.5976597238 ,0.1929964728,-0.1366352567\H,2.6431969433,1.0026766486,0.5993374574\H ,2.2555784976,0.6333403241,-1.0842350583\H,3.614576377,-0.1616904189,- 0.3023321856\C,-1.0069720272,-1.4143024846,-0.997409245\H,-1.240235679 2,-2.3366587311,-0.4659308571\H,-0.1166034062,-1.5783370891,-1.6027062 777\H,-1.838976978,-1.1735662471,-1.6577532579\O,-0.4645394557,0.81869 77643,-0.8505834487\O,-0.2675913465,1.9942709976,-0.0720882609\H,0.688 8158273,2.0949878644,-0.1197658181\\Version=EM64L-G09RevD.01\State=2-A \HF=-386.7964022\S2=0.754936\S2-1=0.\S2A=0.750019\RMSD=7.207e-09\RMSF= 4.959e-06\Dipole=0.3958607,-0.488348,0.2744561\Quadrupole=1.4580735,-0 .2348923,-1.2231812,3.1029163,-0.9847355,1.0453369\PG=C01 [X(C6H13O2)] \\@ IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 5 days 1 hours 9 minutes 27.7 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 4 21:00:03 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-p07-avtz.chk" ---- M007 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.8963693668,0.8279284302,1.4850782859 C,0,-2.0511609417,0.0001929832,0.7957435608 H,0,-2.3440816051,-0.8788301027,1.3703199684 H,0,-2.8643020473,0.2597287482,0.1184497743 C,0,-0.7835828033,-0.2906372542,0.0040753116 C,0,0.3897953651,-0.6095440159,0.9654463142 H,0,0.0737077376,-1.4644232868,1.5677175611 H,0,0.487002678,0.23912918,1.6485952006 C,0,1.6943243774,-0.8947608698,0.3160417383 H,0,1.9159221298,-1.9092289129,0.0121544934 C,0,2.5976597238,0.1929964728,-0.1366352567 H,0,2.6431969433,1.0026766486,0.5993374574 H,0,2.2555784976,0.6333403241,-1.0842350583 H,0,3.614576377,-0.1616904189,-0.3023321856 C,0,-1.0069720272,-1.4143024846,-0.997409245 H,0,-1.2402356792,-2.3366587311,-0.4659308571 H,0,-0.1166034062,-1.5783370891,-1.6027062777 H,0,-1.838976978,-1.1735662471,-1.6577532579 O,0,-0.4645394557,0.8186977643,-0.8505834487 O,0,-0.2675913465,1.9942709976,-0.0720882609 H,0,0.6888158273,2.0949878644,-0.1197658181 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0902 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5225 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5501 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5217 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4363 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0925 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0938 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.4849 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0819 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4846 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0951 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0995 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0897 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0898 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0891 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0891 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4237 calculate D2E/DX2 analytically ! ! R20 R(20,21) 0.9629 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.5202 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.585 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.8693 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6102 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.103 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.0957 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.3059 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.1647 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 110.2925 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.5548 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 111.0887 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 102.2002 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 106.4927 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.1578 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.6778 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.7713 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 110.1814 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 110.1274 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 118.8735 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 121.8144 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 118.4716 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.2286 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.5255 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 112.0682 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 107.2195 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.7006 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 106.8378 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.5994 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 110.916 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 110.3624 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.5767 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.6175 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.7144 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 110.0669 calculate D2E/DX2 analytically ! ! A35 A(19,20,21) 101.3444 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 57.7459 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -177.9674 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -65.338 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -62.3557 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 61.931 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 174.5604 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 177.9237 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -57.7896 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 54.8398 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 57.9961 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -55.9804 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -179.2132 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -66.0659 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 179.9576 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 56.7248 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -179.3858 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 66.6377 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -56.595 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -63.5555 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 176.5696 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 56.0238 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 60.0212 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -59.8536 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 179.6005 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 178.7859 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 58.9111 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -61.6347 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 59.5943 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -63.0316 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 177.8745 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -87.4226 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 81.9169 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,10) 33.3962 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,11) -157.2643 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,10) 150.9208 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,11) -39.7396 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 41.8228 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) -77.8211 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) 162.4496 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) -148.7963 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) 91.5597 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,14) -28.1695 calculate D2E/DX2 analytically ! ! D43 D(5,19,20,21) 106.6196 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 -1.896369 0.827928 1.485078 2 6 0 -2.051161 0.000193 0.795744 3 1 0 -2.344082 -0.878830 1.370320 4 1 0 -2.864302 0.259729 0.118450 5 6 0 -0.783583 -0.290637 0.004075 6 6 0 0.389795 -0.609544 0.965446 7 1 0 0.073708 -1.464423 1.567718 8 1 0 0.487003 0.239129 1.648595 9 6 0 1.694324 -0.894761 0.316042 10 1 0 1.915922 -1.909229 0.012154 11 6 0 2.597660 0.192996 -0.136635 12 1 0 2.643197 1.002677 0.599337 13 1 0 2.255578 0.633340 -1.084235 14 1 0 3.614576 -0.161690 -0.302332 15 6 0 -1.006972 -1.414302 -0.997409 16 1 0 -1.240236 -2.336659 -0.465931 17 1 0 -0.116603 -1.578337 -1.602706 18 1 0 -1.838977 -1.173566 -1.657753 19 8 0 -0.464539 0.818698 -0.850583 20 8 0 -0.267591 1.994271 -0.072088 21 1 0 0.688816 2.094988 -0.119766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088250 0.000000 3 H 1.768231 1.090239 0.000000 4 H 1.768451 1.089626 1.770346 0.000000 5 C 2.163990 1.522523 2.155865 2.155314 0.000000 6 C 2.750072 2.521675 2.776782 3.473066 1.550081 7 H 3.023724 2.693717 2.495514 3.702024 2.134877 8 H 2.460464 2.688256 3.056519 3.684157 2.144641 9 C 4.150589 3.880685 4.173785 4.706694 2.569497 10 H 4.918852 4.471873 4.588460 5.250354 3.147575 11 C 4.819688 4.745317 5.276413 5.468322 3.418553 12 H 4.628470 4.804222 5.385855 5.578151 3.710770 13 H 4.886502 4.741645 5.428478 5.272496 3.357775 14 H 5.877474 5.773435 6.230382 6.506191 4.410705 15 C 3.461412 2.511280 2.771414 2.738101 1.521676 16 H 3.775124 2.776742 2.591439 3.117743 2.148404 17 H 4.300243 3.462200 3.780192 3.727025 2.164435 18 H 3.726482 2.728072 3.084028 2.502104 2.157567 19 O 2.739624 2.428520 3.368485 2.647703 1.436264 20 O 2.537329 2.812579 3.827148 3.128554 2.343684 21 H 3.296081 3.568444 4.501379 4.006191 2.806154 6 7 8 9 10 6 C 0.000000 7 H 1.092456 0.000000 8 H 1.093795 1.754835 0.000000 9 C 1.484881 2.125466 2.125801 0.000000 10 H 2.219687 2.451812 3.055355 1.081942 0.000000 11 C 2.594864 3.467303 2.764787 1.484637 2.215007 12 H 2.794836 3.691425 2.516569 2.140300 3.058252 13 H 3.037615 4.024180 3.278967 2.147295 2.789641 14 H 3.493859 4.210932 3.707896 2.146426 2.457279 15 C 2.539960 2.783928 3.459355 3.048291 3.131690 16 H 2.772863 2.573513 3.753566 3.361873 3.220651 17 H 2.791130 3.178173 3.773392 2.725496 2.616950 18 H 3.488083 3.761200 4.282269 4.056824 4.174812 19 O 2.463276 3.369055 2.736280 2.992933 3.721894 20 O 2.878973 3.842917 2.571126 3.513725 4.473493 21 H 2.929435 3.986899 2.571389 3.184270 4.190101 11 12 13 14 15 11 C 0.000000 12 H 1.095131 0.000000 13 H 1.099485 1.766656 0.000000 14 H 1.089669 1.764182 1.757931 0.000000 15 C 4.039519 4.659949 3.852871 4.838479 0.000000 16 H 4.608365 5.231348 4.628597 5.322260 1.089781 17 H 3.557276 4.373457 3.284445 4.197566 1.089058 18 H 4.885186 5.469952 4.512119 5.709843 1.089147 19 O 3.205977 3.434260 2.736420 4.230949 2.302625 20 O 3.385029 3.147501 3.040224 4.446618 3.608501 21 H 2.694725 2.351565 2.349757 3.699460 3.995131 16 17 18 19 20 16 H 0.000000 17 H 1.769141 0.000000 18 H 1.769665 1.770153 0.000000 19 O 3.271993 2.536242 2.551415 0.000000 20 O 4.456243 3.889617 3.875407 1.423663 0.000000 21 H 4.845675 4.042416 4.408921 1.869021 0.962877 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 -1.898716 0.858160 1.478266 2 6 0 -2.065031 0.037490 0.783191 3 1 0 -2.379508 -0.838663 1.350712 4 1 0 -2.867974 0.316934 0.101664 5 6 0 -0.797867 -0.274217 -0.001162 6 6 0 0.362017 -0.621776 0.966632 7 1 0 0.024661 -1.473481 1.561820 8 1 0 0.471222 0.221010 1.655235 9 6 0 1.665218 -0.929393 0.324830 10 1 0 1.868731 -1.946392 0.016782 11 6 0 2.593260 0.142594 -0.115318 12 1 0 2.649652 0.947136 0.625522 13 1 0 2.266807 0.594894 -1.062800 14 1 0 3.604068 -0.231403 -0.275851 15 6 0 -1.036426 -1.387664 -1.010530 16 1 0 -1.291815 -2.308095 -0.485929 17 1 0 -0.145194 -1.566100 -1.610458 18 1 0 -1.858724 -1.126732 -1.675346 19 8 0 -0.450680 0.833221 -0.847268 20 8 0 -0.235927 2.000321 -0.060773 21 1 0 0.722614 2.082188 -0.101143 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5704488 1.6607614 1.3277180 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 420.8686795983 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 = 420.8544109557 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p07-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 = 0.7549 S= 0.5025 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) = -386.796402158 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 0.10506284D+03 **** Warning!!: The largest beta MO coefficient is 0.12624739D+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= 6.62D+01 1.16D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.25D-14 1.52D-09 XBig12= 7.33D+00 3.03D-01. 63 vectors produced by pass 2 Test12= 6.25D-14 1.52D-09 XBig12= 2.77D-01 5.52D-02. 63 vectors produced by pass 3 Test12= 6.25D-14 1.52D-09 XBig12= 3.89D-03 8.17D-03. 63 vectors produced by pass 4 Test12= 6.25D-14 1.52D-09 XBig12= 4.53D-05 6.74D-04. 63 vectors produced by pass 5 Test12= 6.25D-14 1.52D-09 XBig12= 4.07D-07 6.28D-05. 63 vectors produced by pass 6 Test12= 6.25D-14 1.52D-09 XBig12= 4.19D-09 4.88D-06. 42 vectors produced by pass 7 Test12= 6.25D-14 1.52D-09 XBig12= 4.47D-11 4.84D-07. 3 vectors produced by pass 8 Test12= 6.25D-14 1.52D-09 XBig12= 4.45D-13 4.31D-08. 3 vectors produced by pass 9 Test12= 6.25D-14 1.52D-09 XBig12= 5.98D-15 4.92D-09. 3 vectors produced by pass 10 Test12= 6.25D-14 1.52D-09 XBig12= 3.13D-15 3.98D-09. 3 vectors produced by pass 11 Test12= 6.25D-14 1.52D-09 XBig12= 4.30D-15 7.09D-09. 1 vectors produced by pass 12 Test12= 6.25D-14 1.52D-09 XBig12= 6.80D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 496 with 66 vectors. Isotropic polarizability for W= 0.000000 85.10 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 -- -19.30596 -19.30498 -10.34976 -10.29464 -10.28533 Alpha occ. eigenvalues -- -10.28477 -10.27689 -10.27043 -1.23082 -1.01920 Alpha occ. eigenvalues -- -0.90608 -0.86348 -0.79586 -0.79150 -0.69248 Alpha occ. eigenvalues -- -0.65492 -0.60651 -0.58092 -0.56180 -0.53932 Alpha occ. eigenvalues -- -0.52804 -0.50431 -0.49959 -0.47838 -0.47584 Alpha occ. eigenvalues -- -0.46889 -0.45048 -0.43730 -0.42563 -0.41974 Alpha occ. eigenvalues -- -0.38061 -0.35663 -0.26909 Alpha virt. eigenvalues -- 0.02901 0.03491 0.03655 0.04111 0.05169 Alpha virt. eigenvalues -- 0.05423 0.05654 0.05828 0.06297 0.07489 Alpha virt. eigenvalues -- 0.07861 0.08006 0.08922 0.10049 0.10538 Alpha virt. eigenvalues -- 0.10903 0.11341 0.11677 0.12023 0.12644 Alpha virt. eigenvalues -- 0.13026 0.13474 0.13714 0.14266 0.14593 Alpha virt. eigenvalues -- 0.15162 0.15325 0.15744 0.15801 0.16380 Alpha virt. eigenvalues -- 0.16597 0.17419 0.17768 0.18465 0.19303 Alpha virt. eigenvalues -- 0.19367 0.20528 0.21362 0.21729 0.22369 Alpha virt. eigenvalues -- 0.22826 0.23674 0.23918 0.24309 0.25149 Alpha virt. eigenvalues -- 0.25388 0.25786 0.26323 0.26735 0.27533 Alpha virt. eigenvalues -- 0.28065 0.28930 0.29078 0.29116 0.29943 Alpha virt. eigenvalues -- 0.30655 0.30937 0.31419 0.32147 0.32515 Alpha virt. eigenvalues -- 0.32928 0.33064 0.33632 0.34306 0.34671 Alpha virt. eigenvalues -- 0.35413 0.35890 0.36523 0.37025 0.37106 Alpha virt. eigenvalues -- 0.37398 0.38507 0.38613 0.39332 0.39590 Alpha virt. eigenvalues -- 0.39799 0.40547 0.40782 0.41296 0.41962 Alpha virt. eigenvalues -- 0.42358 0.42858 0.43087 0.43290 0.43691 Alpha virt. eigenvalues -- 0.44149 0.44751 0.45207 0.45652 0.46172 Alpha virt. eigenvalues -- 0.46705 0.46773 0.47625 0.48034 0.48277 Alpha virt. eigenvalues -- 0.48352 0.49045 0.49709 0.50335 0.50802 Alpha virt. eigenvalues -- 0.51312 0.51532 0.52061 0.52520 0.52958 Alpha virt. eigenvalues -- 0.53491 0.54680 0.54791 0.55312 0.55797 Alpha virt. eigenvalues -- 0.56212 0.56616 0.57057 0.58221 0.58381 Alpha virt. eigenvalues -- 0.59081 0.59596 0.60049 0.60283 0.60624 Alpha virt. eigenvalues -- 0.61573 0.62166 0.62499 0.63582 0.64201 Alpha virt. eigenvalues -- 0.64982 0.65421 0.66076 0.66662 0.67165 Alpha virt. eigenvalues -- 0.67642 0.68263 0.70695 0.71015 0.71756 Alpha virt. eigenvalues -- 0.72522 0.73086 0.73132 0.74771 0.75995 Alpha virt. eigenvalues -- 0.76544 0.76847 0.77704 0.78187 0.78497 Alpha virt. eigenvalues -- 0.79169 0.79754 0.79930 0.80613 0.81005 Alpha virt. eigenvalues -- 0.81921 0.82821 0.83460 0.84169 0.84446 Alpha virt. eigenvalues -- 0.84814 0.85667 0.85782 0.87306 0.87795 Alpha virt. eigenvalues -- 0.88466 0.89052 0.89388 0.90202 0.90417 Alpha virt. eigenvalues -- 0.90973 0.91672 0.92444 0.93033 0.93552 Alpha virt. eigenvalues -- 0.94444 0.94904 0.95648 0.95723 0.96591 Alpha virt. eigenvalues -- 0.97022 0.97504 0.98335 0.98857 0.99069 Alpha virt. eigenvalues -- 0.99724 1.00638 1.00744 1.01881 1.02340 Alpha virt. eigenvalues -- 1.03072 1.03656 1.04696 1.05236 1.06617 Alpha virt. eigenvalues -- 1.07454 1.08174 1.08851 1.09126 1.10422 Alpha virt. eigenvalues -- 1.10553 1.11465 1.12033 1.12252 1.13179 Alpha virt. eigenvalues -- 1.13258 1.14073 1.14917 1.15777 1.16152 Alpha virt. eigenvalues -- 1.16695 1.17551 1.18250 1.18877 1.19571 Alpha virt. eigenvalues -- 1.20385 1.20564 1.20863 1.22041 1.23023 Alpha virt. eigenvalues -- 1.23673 1.24008 1.25161 1.25638 1.26485 Alpha virt. eigenvalues -- 1.26901 1.27801 1.29154 1.29770 1.30737 Alpha virt. eigenvalues -- 1.31038 1.32423 1.33148 1.33746 1.34686 Alpha virt. eigenvalues -- 1.35229 1.36091 1.37020 1.37828 1.38561 Alpha virt. eigenvalues -- 1.39349 1.39917 1.41266 1.41452 1.42791 Alpha virt. eigenvalues -- 1.43086 1.44496 1.45014 1.45558 1.46408 Alpha virt. eigenvalues -- 1.47484 1.48345 1.49224 1.49252 1.50595 Alpha virt. eigenvalues -- 1.51004 1.51937 1.52266 1.52712 1.52872 Alpha virt. eigenvalues -- 1.54817 1.55880 1.56196 1.56695 1.57598 Alpha virt. eigenvalues -- 1.58128 1.58687 1.59305 1.59586 1.59789 Alpha virt. eigenvalues -- 1.61210 1.61805 1.62887 1.63911 1.64645 Alpha virt. eigenvalues -- 1.64986 1.65546 1.66079 1.66542 1.66882 Alpha virt. eigenvalues -- 1.67914 1.68521 1.69594 1.70166 1.70601 Alpha virt. eigenvalues -- 1.71843 1.72788 1.73192 1.73558 1.74753 Alpha virt. eigenvalues -- 1.75547 1.76023 1.77441 1.77860 1.78179 Alpha virt. eigenvalues -- 1.79041 1.80027 1.80397 1.81902 1.82422 Alpha virt. eigenvalues -- 1.82877 1.83825 1.84861 1.85884 1.86032 Alpha virt. eigenvalues -- 1.87219 1.88105 1.89145 1.89861 1.92201 Alpha virt. eigenvalues -- 1.93146 1.93869 1.94527 1.95575 1.96283 Alpha virt. eigenvalues -- 1.97588 1.97793 1.99158 2.00119 2.00866 Alpha virt. eigenvalues -- 2.01179 2.01637 2.03401 2.04899 2.05556 Alpha virt. eigenvalues -- 2.06808 2.07677 2.08869 2.09130 2.09724 Alpha virt. eigenvalues -- 2.11085 2.12503 2.12667 2.12985 2.14390 Alpha virt. eigenvalues -- 2.15642 2.16806 2.17544 2.17992 2.19111 Alpha virt. eigenvalues -- 2.20455 2.21402 2.22079 2.23410 2.24121 Alpha virt. eigenvalues -- 2.24940 2.25904 2.28944 2.30197 2.31839 Alpha virt. eigenvalues -- 2.32298 2.32905 2.34450 2.35468 2.35838 Alpha virt. eigenvalues -- 2.37931 2.38213 2.39364 2.42295 2.43411 Alpha virt. eigenvalues -- 2.44867 2.45898 2.47192 2.48960 2.51926 Alpha virt. eigenvalues -- 2.52850 2.54472 2.57447 2.60760 2.61689 Alpha virt. eigenvalues -- 2.63415 2.64491 2.68926 2.70192 2.71235 Alpha virt. eigenvalues -- 2.72786 2.75349 2.78358 2.79838 2.81132 Alpha virt. eigenvalues -- 2.85197 2.89494 2.93073 2.94126 2.95373 Alpha virt. eigenvalues -- 2.98779 2.99867 3.01989 3.05143 3.06841 Alpha virt. eigenvalues -- 3.08965 3.13805 3.14626 3.15587 3.18293 Alpha virt. eigenvalues -- 3.20520 3.22487 3.23253 3.25118 3.26839 Alpha virt. eigenvalues -- 3.28088 3.29191 3.30311 3.32502 3.33418 Alpha virt. eigenvalues -- 3.34667 3.38108 3.38534 3.39048 3.40339 Alpha virt. eigenvalues -- 3.42042 3.43509 3.44169 3.45966 3.46854 Alpha virt. eigenvalues -- 3.48190 3.48392 3.49010 3.49904 3.51027 Alpha virt. eigenvalues -- 3.53194 3.54373 3.54634 3.56032 3.56850 Alpha virt. eigenvalues -- 3.58197 3.58784 3.59922 3.61062 3.62019 Alpha virt. eigenvalues -- 3.63149 3.63771 3.64790 3.65115 3.66071 Alpha virt. eigenvalues -- 3.68701 3.69879 3.70120 3.71540 3.71911 Alpha virt. eigenvalues -- 3.74059 3.75144 3.76159 3.76681 3.77145 Alpha virt. eigenvalues -- 3.79047 3.79628 3.81538 3.82561 3.83435 Alpha virt. eigenvalues -- 3.85687 3.85913 3.87157 3.88300 3.90220 Alpha virt. eigenvalues -- 3.90712 3.90940 3.92635 3.93586 3.95528 Alpha virt. eigenvalues -- 3.96728 3.97319 3.98203 3.99187 4.00988 Alpha virt. eigenvalues -- 4.02576 4.03210 4.03892 4.05017 4.06891 Alpha virt. eigenvalues -- 4.08035 4.08842 4.09335 4.10686 4.12391 Alpha virt. eigenvalues -- 4.13746 4.15409 4.16522 4.17283 4.18713 Alpha virt. eigenvalues -- 4.19122 4.21107 4.22126 4.22963 4.24787 Alpha virt. eigenvalues -- 4.25663 4.27869 4.30050 4.31961 4.32682 Alpha virt. eigenvalues -- 4.33071 4.35039 4.37803 4.38927 4.40757 Alpha virt. eigenvalues -- 4.41268 4.42214 4.43058 4.45666 4.47081 Alpha virt. eigenvalues -- 4.49473 4.50080 4.50448 4.52081 4.54505 Alpha virt. eigenvalues -- 4.55784 4.57092 4.58099 4.61200 4.61353 Alpha virt. eigenvalues -- 4.61604 4.63652 4.64400 4.65442 4.65892 Alpha virt. eigenvalues -- 4.66831 4.69216 4.70822 4.72008 4.72961 Alpha virt. eigenvalues -- 4.75362 4.76008 4.76606 4.77638 4.79045 Alpha virt. eigenvalues -- 4.82567 4.82829 4.84252 4.86316 4.88504 Alpha virt. eigenvalues -- 4.89198 4.89748 4.93852 4.95216 4.95419 Alpha virt. eigenvalues -- 4.98274 4.99508 5.01145 5.01373 5.03870 Alpha virt. eigenvalues -- 5.05093 5.06390 5.07933 5.09315 5.11861 Alpha virt. eigenvalues -- 5.12213 5.13608 5.16250 5.17163 5.17765 Alpha virt. eigenvalues -- 5.19272 5.21052 5.23053 5.24169 5.24829 Alpha virt. eigenvalues -- 5.26495 5.27124 5.28483 5.30345 5.32148 Alpha virt. eigenvalues -- 5.32985 5.34275 5.35132 5.37338 5.38643 Alpha virt. eigenvalues -- 5.40417 5.41576 5.43986 5.45234 5.46200 Alpha virt. eigenvalues -- 5.50980 5.54106 5.56154 5.57467 5.58709 Alpha virt. eigenvalues -- 5.60109 5.61038 5.66299 5.67176 5.69337 Alpha virt. eigenvalues -- 5.78629 5.81073 5.84615 5.85622 5.86530 Alpha virt. eigenvalues -- 5.89584 5.91843 5.92097 5.96482 5.97286 Alpha virt. eigenvalues -- 5.97976 6.00509 6.06381 6.06973 6.07794 Alpha virt. eigenvalues -- 6.11459 6.15103 6.24602 6.33925 6.38867 Alpha virt. eigenvalues -- 6.41185 6.45029 6.50340 6.51767 6.56890 Alpha virt. eigenvalues -- 6.60571 6.61531 6.65574 6.67575 6.69584 Alpha virt. eigenvalues -- 6.73539 6.77130 6.81243 6.83898 6.88336 Alpha virt. eigenvalues -- 6.98558 6.99764 7.02829 7.06183 7.08030 Alpha virt. eigenvalues -- 7.16142 7.17800 7.27346 7.34189 7.46308 Alpha virt. eigenvalues -- 7.53899 7.68978 7.79506 7.88530 8.27639 Alpha virt. eigenvalues -- 8.44287 15.71029 15.79729 16.33179 17.14834 Alpha virt. eigenvalues -- 17.60403 18.00253 18.74938 19.80472 Beta occ. eigenvalues -- -19.30597 -19.30494 -10.34842 -10.28619 -10.28553 Beta occ. eigenvalues -- -10.28352 -10.27684 -10.27039 -1.23068 -1.01847 Beta occ. eigenvalues -- -0.89549 -0.85401 -0.79481 -0.78976 -0.67845 Beta occ. eigenvalues -- -0.64513 -0.60456 -0.57765 -0.55726 -0.53561 Beta occ. eigenvalues -- -0.52276 -0.49696 -0.49173 -0.47697 -0.47499 Beta occ. eigenvalues -- -0.46800 -0.44842 -0.43330 -0.42034 -0.41640 Beta occ. eigenvalues -- -0.37986 -0.35236 Beta virt. eigenvalues -- 0.01850 0.03206 0.03665 0.03816 0.04391 Beta virt. eigenvalues -- 0.05316 0.05661 0.05980 0.06027 0.06623 Beta virt. eigenvalues -- 0.07644 0.08034 0.08257 0.09192 0.10177 Beta virt. eigenvalues -- 0.10881 0.11378 0.11625 0.11874 0.12327 Beta virt. eigenvalues -- 0.12787 0.13169 0.13566 0.13924 0.14473 Beta virt. eigenvalues -- 0.14766 0.15347 0.15686 0.15974 0.16166 Beta virt. eigenvalues -- 0.16636 0.17006 0.17675 0.17864 0.18607 Beta virt. eigenvalues -- 0.19458 0.19622 0.20694 0.21523 0.21875 Beta virt. eigenvalues -- 0.22848 0.23005 0.23818 0.24100 0.24533 Beta virt. eigenvalues -- 0.25375 0.25656 0.25998 0.26718 0.26906 Beta virt. eigenvalues -- 0.27656 0.28299 0.29105 0.29255 0.29403 Beta virt. eigenvalues -- 0.30092 0.30781 0.31312 0.31651 0.32612 Beta virt. eigenvalues -- 0.32673 0.33045 0.33268 0.33887 0.34608 Beta virt. eigenvalues -- 0.34813 0.35540 0.36114 0.36574 0.37134 Beta virt. eigenvalues -- 0.37431 0.37507 0.38563 0.38719 0.39535 Beta virt. eigenvalues -- 0.39734 0.39962 0.40781 0.41028 0.41469 Beta virt. eigenvalues -- 0.42000 0.42421 0.42996 0.43328 0.43498 Beta virt. eigenvalues -- 0.44062 0.44280 0.44953 0.45353 0.45835 Beta virt. eigenvalues -- 0.46361 0.46801 0.47129 0.47942 0.48122 Beta virt. eigenvalues -- 0.48466 0.48642 0.49083 0.49774 0.50364 Beta virt. eigenvalues -- 0.50888 0.51385 0.51826 0.52232 0.52690 Beta virt. eigenvalues -- 0.53043 0.53540 0.54755 0.55029 0.55420 Beta virt. eigenvalues -- 0.55854 0.56298 0.56693 0.57226 0.58296 Beta virt. eigenvalues -- 0.58561 0.59255 0.59777 0.60200 0.60515 Beta virt. eigenvalues -- 0.60780 0.61773 0.62256 0.62624 0.63663 Beta virt. eigenvalues -- 0.64276 0.65093 0.65495 0.66165 0.67037 Beta virt. eigenvalues -- 0.67477 0.67675 0.68309 0.70734 0.71144 Beta virt. eigenvalues -- 0.71817 0.72730 0.73020 0.73149 0.74859 Beta virt. eigenvalues -- 0.76123 0.76614 0.76918 0.77771 0.78331 Beta virt. eigenvalues -- 0.78528 0.79207 0.79778 0.80060 0.80755 Beta virt. eigenvalues -- 0.81131 0.81956 0.82863 0.83524 0.84216 Beta virt. eigenvalues -- 0.84621 0.84865 0.85786 0.85952 0.87407 Beta virt. eigenvalues -- 0.87891 0.88520 0.89083 0.89460 0.90251 Beta virt. eigenvalues -- 0.90490 0.91065 0.91696 0.92525 0.93135 Beta virt. eigenvalues -- 0.93702 0.94474 0.95051 0.95622 0.95819 Beta virt. eigenvalues -- 0.96801 0.97136 0.97737 0.98350 0.98909 Beta virt. eigenvalues -- 0.99210 0.99795 1.00685 1.00925 1.01937 Beta virt. eigenvalues -- 1.02334 1.03270 1.03763 1.04750 1.05362 Beta virt. eigenvalues -- 1.06670 1.07594 1.08197 1.08927 1.09136 Beta virt. eigenvalues -- 1.10501 1.10736 1.11569 1.12205 1.12333 Beta virt. eigenvalues -- 1.13210 1.13324 1.14123 1.14949 1.15897 Beta virt. eigenvalues -- 1.16389 1.16754 1.17675 1.18298 1.18966 Beta virt. eigenvalues -- 1.19638 1.20394 1.20702 1.20896 1.22116 Beta virt. eigenvalues -- 1.23261 1.23862 1.24016 1.25261 1.25676 Beta virt. eigenvalues -- 1.26641 1.26900 1.27917 1.29271 1.29844 Beta virt. eigenvalues -- 1.30786 1.31091 1.32462 1.33203 1.33769 Beta virt. eigenvalues -- 1.34808 1.35234 1.36165 1.37151 1.37862 Beta virt. eigenvalues -- 1.38600 1.39392 1.39973 1.41284 1.41573 Beta virt. eigenvalues -- 1.42851 1.43126 1.44581 1.45088 1.45784 Beta virt. eigenvalues -- 1.46534 1.47654 1.48469 1.49277 1.49435 Beta virt. eigenvalues -- 1.50654 1.51136 1.52090 1.52402 1.52844 Beta virt. eigenvalues -- 1.53132 1.54901 1.55983 1.56316 1.56893 Beta virt. eigenvalues -- 1.57787 1.58469 1.58853 1.59396 1.59700 Beta virt. eigenvalues -- 1.59893 1.61268 1.61935 1.63035 1.63974 Beta virt. eigenvalues -- 1.64736 1.65140 1.65639 1.66159 1.66837 Beta virt. eigenvalues -- 1.67024 1.68058 1.68606 1.69664 1.70260 Beta virt. eigenvalues -- 1.70938 1.71883 1.72949 1.73398 1.73695 Beta virt. eigenvalues -- 1.74871 1.75688 1.76248 1.77551 1.77939 Beta virt. eigenvalues -- 1.78259 1.79207 1.80109 1.80755 1.81989 Beta virt. eigenvalues -- 1.82762 1.83027 1.84018 1.85017 1.85978 Beta virt. eigenvalues -- 1.86129 1.87394 1.88267 1.89209 1.90008 Beta virt. eigenvalues -- 1.92452 1.93186 1.93911 1.94655 1.95853 Beta virt. eigenvalues -- 1.96469 1.97767 1.98188 1.99326 2.00271 Beta virt. eigenvalues -- 2.00985 2.01335 2.01872 2.03623 2.05050 Beta virt. eigenvalues -- 2.05688 2.07006 2.07816 2.08988 2.09178 Beta virt. eigenvalues -- 2.09735 2.11203 2.12555 2.12900 2.13029 Beta virt. eigenvalues -- 2.14525 2.15949 2.16939 2.17784 2.18113 Beta virt. eigenvalues -- 2.19165 2.20618 2.21473 2.22295 2.23600 Beta virt. eigenvalues -- 2.24294 2.25110 2.25943 2.29155 2.30406 Beta virt. eigenvalues -- 2.32055 2.32659 2.33351 2.34611 2.35764 Beta virt. eigenvalues -- 2.35989 2.38061 2.38381 2.39555 2.42359 Beta virt. eigenvalues -- 2.43564 2.45261 2.46092 2.47570 2.49087 Beta virt. eigenvalues -- 2.52049 2.53028 2.54596 2.57508 2.60832 Beta virt. eigenvalues -- 2.61827 2.63465 2.64624 2.69026 2.70706 Beta virt. eigenvalues -- 2.71383 2.73123 2.75464 2.78417 2.80062 Beta virt. eigenvalues -- 2.81346 2.85298 2.89563 2.93517 2.94541 Beta virt. eigenvalues -- 2.95458 2.98899 3.00006 3.02441 3.05506 Beta virt. eigenvalues -- 3.07079 3.09125 3.14138 3.15882 3.16119 Beta virt. eigenvalues -- 3.18952 3.21640 3.22688 3.24107 3.25476 Beta virt. eigenvalues -- 3.27061 3.28923 3.29556 3.30809 3.33105 Beta virt. eigenvalues -- 3.33964 3.35739 3.38564 3.38954 3.39502 Beta virt. eigenvalues -- 3.40700 3.42216 3.43847 3.44430 3.46246 Beta virt. eigenvalues -- 3.47094 3.48567 3.48670 3.49702 3.50395 Beta virt. eigenvalues -- 3.51433 3.53492 3.54530 3.55189 3.56503 Beta virt. eigenvalues -- 3.57148 3.58616 3.59083 3.60332 3.61292 Beta virt. eigenvalues -- 3.62438 3.63379 3.63855 3.65059 3.65345 Beta virt. eigenvalues -- 3.66857 3.68922 3.70728 3.70847 3.72201 Beta virt. eigenvalues -- 3.72669 3.74214 3.75494 3.76556 3.77311 Beta virt. eigenvalues -- 3.77770 3.79224 3.79972 3.81941 3.83129 Beta virt. eigenvalues -- 3.83766 3.85870 3.86154 3.87883 3.88787 Beta virt. eigenvalues -- 3.90667 3.91107 3.91379 3.92932 3.94194 Beta virt. eigenvalues -- 3.95829 3.97089 3.97964 3.98436 3.99414 Beta virt. eigenvalues -- 4.01249 4.02798 4.03637 4.04087 4.05332 Beta virt. eigenvalues -- 4.07055 4.08406 4.09156 4.09871 4.11100 Beta virt. eigenvalues -- 4.12748 4.14017 4.15925 4.16902 4.17567 Beta virt. eigenvalues -- 4.19003 4.19538 4.21318 4.22884 4.23204 Beta virt. eigenvalues -- 4.25111 4.25942 4.28242 4.30605 4.32141 Beta virt. eigenvalues -- 4.33268 4.33417 4.35326 4.38062 4.39260 Beta virt. eigenvalues -- 4.40945 4.41558 4.42371 4.43709 4.45931 Beta virt. eigenvalues -- 4.47388 4.49793 4.50296 4.50874 4.52378 Beta virt. eigenvalues -- 4.54784 4.56162 4.57410 4.58276 4.61378 Beta virt. eigenvalues -- 4.61521 4.61912 4.64045 4.64638 4.65742 Beta virt. eigenvalues -- 4.66143 4.67192 4.69460 4.70994 4.72111 Beta virt. eigenvalues -- 4.73284 4.75562 4.76257 4.76689 4.77797 Beta virt. eigenvalues -- 4.79157 4.82833 4.83024 4.84421 4.86493 Beta virt. eigenvalues -- 4.88729 4.89400 4.90029 4.94164 4.95440 Beta virt. eigenvalues -- 4.95721 4.98498 4.99654 5.01470 5.01758 Beta virt. eigenvalues -- 5.04149 5.05501 5.06674 5.08519 5.09436 Beta virt. eigenvalues -- 5.11935 5.12446 5.13822 5.16328 5.17222 Beta virt. eigenvalues -- 5.18026 5.19645 5.21271 5.23272 5.24578 Beta virt. eigenvalues -- 5.25109 5.26761 5.27362 5.28665 5.30479 Beta virt. eigenvalues -- 5.32391 5.33190 5.34406 5.35355 5.37546 Beta virt. eigenvalues -- 5.38810 5.40606 5.41785 5.44303 5.45375 Beta virt. eigenvalues -- 5.46337 5.51051 5.54374 5.56604 5.57529 Beta virt. eigenvalues -- 5.58924 5.60366 5.61111 5.66468 5.67382 Beta virt. eigenvalues -- 5.69400 5.79095 5.81312 5.84660 5.85841 Beta virt. eigenvalues -- 5.86581 5.89788 5.91915 5.92378 5.96664 Beta virt. eigenvalues -- 5.97517 5.98159 6.00685 6.06492 6.07136 Beta virt. eigenvalues -- 6.08030 6.11728 6.15156 6.24635 6.34073 Beta virt. eigenvalues -- 6.39320 6.41357 6.45050 6.50372 6.52035 Beta virt. eigenvalues -- 6.56906 6.60617 6.61574 6.65597 6.67619 Beta virt. eigenvalues -- 6.69606 6.73558 6.77153 6.81274 6.83924 Beta virt. eigenvalues -- 6.88347 6.98567 6.99772 7.02838 7.06197 Beta virt. eigenvalues -- 7.08036 7.16154 7.17810 7.27352 7.34197 Beta virt. eigenvalues -- 7.46317 7.53905 7.68981 7.79513 7.88538 Beta virt. eigenvalues -- 8.27644 8.44292 15.71097 15.79760 16.34703 Beta virt. eigenvalues -- 17.14934 17.60599 18.00268 18.75055 19.80734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.376304 0.472031 0.000546 -0.001548 -0.076384 -0.027258 2 C 0.472031 6.880921 0.420481 0.463468 -0.490456 0.032924 3 H 0.000546 0.420481 0.407276 -0.011983 -0.005799 -0.025786 4 H -0.001548 0.463468 -0.011983 0.409325 -0.052827 0.007195 5 C -0.076384 -0.490456 -0.005799 -0.052827 5.980648 -0.191717 6 C -0.027258 0.032924 -0.025786 0.007195 -0.191717 6.079447 7 H 0.004541 0.015240 -0.036167 0.010373 -0.089544 0.489659 8 H -0.034394 -0.130587 0.002049 -0.005139 -0.041463 0.462056 9 C 0.007893 0.003352 0.015678 -0.007703 0.277096 -0.510539 10 H -0.000690 -0.003437 0.000661 -0.000306 -0.029183 -0.043417 11 C -0.002058 0.009614 0.001798 0.002041 -0.018509 0.072106 12 H -0.000050 0.000830 0.000059 0.000198 -0.008028 -0.001636 13 H -0.000119 -0.002903 0.000142 0.000024 0.010140 -0.030162 14 H -0.000063 0.002150 0.000150 0.000152 -0.004915 0.022206 15 C 0.008469 -0.104983 -0.023300 -0.019122 -0.743074 -0.043171 16 H -0.001658 -0.016328 -0.004381 0.001331 -0.056515 -0.003275 17 H 0.002836 0.023876 0.005817 -0.003853 -0.070410 -0.057603 18 H -0.001832 -0.059344 -0.007921 -0.015004 -0.103880 0.016752 19 O 0.008611 -0.018917 -0.007529 -0.019409 -0.405461 0.079993 20 O -0.009475 0.021744 0.005299 0.006660 -0.107167 -0.060186 21 H 0.000906 0.000557 -0.001918 0.001240 0.016669 0.012212 7 8 9 10 11 12 1 H 0.004541 -0.034394 0.007893 -0.000690 -0.002058 -0.000050 2 C 0.015240 -0.130587 0.003352 -0.003437 0.009614 0.000830 3 H -0.036167 0.002049 0.015678 0.000661 0.001798 0.000059 4 H 0.010373 -0.005139 -0.007703 -0.000306 0.002041 0.000198 5 C -0.089544 -0.041463 0.277096 -0.029183 -0.018509 -0.008028 6 C 0.489659 0.462056 -0.510539 -0.043417 0.072106 -0.001636 7 H 0.731869 -0.075415 -0.372656 -0.020688 0.017151 -0.003217 8 H -0.075415 0.588807 -0.108272 0.017599 -0.000032 -0.002605 9 C -0.372656 -0.108272 7.467335 0.367509 -0.274306 0.057193 10 H -0.020688 0.017599 0.367509 0.532862 -0.063063 0.011513 11 C 0.017151 -0.000032 -0.274306 -0.063063 5.818943 0.312117 12 H -0.003217 -0.002605 0.057193 0.011513 0.312117 0.366284 13 H -0.006155 0.002968 0.092503 0.008608 0.279280 0.013618 14 H 0.007548 -0.002595 -0.220817 -0.034026 0.573047 -0.036058 15 C 0.033588 0.029290 -0.062554 0.001580 -0.000166 -0.002747 16 H 0.002855 0.008577 -0.021967 -0.000947 0.003276 -0.000139 17 H -0.013894 -0.005520 0.011997 0.002133 -0.004884 -0.000275 18 H 0.003864 0.002717 0.004106 0.000131 -0.002771 -0.000182 19 O -0.017951 0.029135 0.030570 0.018510 -0.022693 0.009841 20 O 0.010052 -0.013248 -0.015524 -0.001610 0.018330 0.000193 21 H 0.007268 -0.013290 -0.008055 -0.001688 0.014297 -0.000137 13 14 15 16 17 18 1 H -0.000119 -0.000063 0.008469 -0.001658 0.002836 -0.001832 2 C -0.002903 0.002150 -0.104983 -0.016328 0.023876 -0.059344 3 H 0.000142 0.000150 -0.023300 -0.004381 0.005817 -0.007921 4 H 0.000024 0.000152 -0.019122 0.001331 -0.003853 -0.015004 5 C 0.010140 -0.004915 -0.743074 -0.056515 -0.070410 -0.103880 6 C -0.030162 0.022206 -0.043171 -0.003275 -0.057603 0.016752 7 H -0.006155 0.007548 0.033588 0.002855 -0.013894 0.003864 8 H 0.002968 -0.002595 0.029290 0.008577 -0.005520 0.002717 9 C 0.092503 -0.220817 -0.062554 -0.021967 0.011997 0.004106 10 H 0.008608 -0.034026 0.001580 -0.000947 0.002133 0.000131 11 C 0.279280 0.573047 -0.000166 0.003276 -0.004884 -0.002771 12 H 0.013618 -0.036058 -0.002747 -0.000139 -0.000275 -0.000182 13 H 0.381310 -0.050251 -0.006060 0.000180 0.000965 -0.001134 14 H -0.050251 0.549388 0.003292 0.000260 -0.000513 -0.000020 15 C -0.006060 0.003292 6.814392 0.429312 0.406356 0.488803 16 H 0.000180 0.000260 0.429312 0.378203 -0.004753 -0.007307 17 H 0.000965 -0.000513 0.406356 -0.004753 0.392077 -0.003168 18 H -0.001134 -0.000020 0.488803 -0.007307 -0.003168 0.423483 19 O 0.018338 -0.010475 0.093930 0.000292 0.017587 0.032521 20 O -0.000664 0.002071 0.014854 0.001752 0.000050 -0.006694 21 H -0.001517 0.004004 0.007304 0.000434 -0.000200 0.000313 19 20 21 1 H 0.008611 -0.009475 0.000906 2 C -0.018917 0.021744 0.000557 3 H -0.007529 0.005299 -0.001918 4 H -0.019409 0.006660 0.001240 5 C -0.405461 -0.107167 0.016669 6 C 0.079993 -0.060186 0.012212 7 H -0.017951 0.010052 0.007268 8 H 0.029135 -0.013248 -0.013290 9 C 0.030570 -0.015524 -0.008055 10 H 0.018510 -0.001610 -0.001688 11 C -0.022693 0.018330 0.014297 12 H 0.009841 0.000193 -0.000137 13 H 0.018338 -0.000664 -0.001517 14 H -0.010475 0.002071 0.004004 15 C 0.093930 0.014854 0.007304 16 H 0.000292 0.001752 0.000434 17 H 0.017587 0.000050 -0.000200 18 H 0.032521 -0.006694 0.000313 19 O 8.965509 -0.194260 0.004426 20 O -0.194260 8.565048 0.162328 21 H 0.004426 0.162328 0.601538 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000645 0.000914 -0.000817 0.001189 -0.004340 -0.000105 2 C 0.000914 0.022092 0.005537 -0.006270 -0.010441 -0.009767 3 H -0.000817 0.005537 -0.001218 0.002804 -0.007046 -0.002575 4 H 0.001189 -0.006270 0.002804 -0.008407 0.009202 -0.000052 5 C -0.004340 -0.010441 -0.007046 0.009202 0.089953 0.014422 6 C -0.000105 -0.009767 -0.002575 -0.000052 0.014422 0.066071 7 H 0.001682 -0.001923 0.001522 -0.001347 0.005845 0.031328 8 H -0.000886 -0.001383 -0.001079 0.000656 0.000947 0.017674 9 C 0.000093 0.008026 0.002854 -0.000253 -0.064853 -0.236891 10 H -0.000108 -0.000221 0.000081 -0.000073 -0.003699 0.013886 11 C -0.000075 -0.001767 -0.000407 0.000023 0.000272 0.068676 12 H -0.000024 0.000225 0.000048 0.000002 0.000168 -0.000287 13 H -0.000009 0.000712 0.000040 0.000048 -0.000174 -0.014469 14 H 0.000023 -0.000361 -0.000054 -0.000020 0.000444 0.015147 15 C 0.000287 0.002094 -0.000138 0.000640 -0.013583 0.008152 16 H 0.000148 0.000134 0.000359 -0.000714 -0.002091 0.000717 17 H 0.000179 0.001561 0.000883 -0.000809 0.001513 -0.008823 18 H -0.000385 -0.002082 -0.001762 0.002914 0.000923 0.004826 19 O -0.000295 0.002609 -0.000388 0.000573 -0.007817 0.003694 20 O 0.000362 -0.000629 0.000098 -0.000295 -0.000561 -0.000481 21 H 0.000108 -0.000387 -0.000036 -0.000042 -0.000479 0.003430 7 8 9 10 11 12 1 H 0.001682 -0.000886 0.000093 -0.000108 -0.000075 -0.000024 2 C -0.001923 -0.001383 0.008026 -0.000221 -0.001767 0.000225 3 H 0.001522 -0.001079 0.002854 0.000081 -0.000407 0.000048 4 H -0.001347 0.000656 -0.000253 -0.000073 0.000023 0.000002 5 C 0.005845 0.000947 -0.064853 -0.003699 0.000272 0.000168 6 C 0.031328 0.017674 -0.236891 0.013886 0.068676 -0.000287 7 H -0.001822 0.001608 -0.027760 0.002788 0.008755 -0.000204 8 H 0.001608 0.014842 -0.021894 0.001566 0.000311 -0.000404 9 C -0.027760 -0.021894 1.616727 -0.032004 -0.165099 -0.002726 10 H 0.002788 0.001566 -0.032004 -0.080870 0.003232 -0.001573 11 C 0.008755 0.000311 -0.165099 0.003232 0.008643 0.005005 12 H -0.000204 -0.000404 -0.002726 -0.001573 0.005005 0.005271 13 H -0.000610 0.000700 0.008126 -0.000533 0.000175 0.000951 14 H 0.000467 -0.000582 -0.034630 0.002473 0.023923 0.003019 15 C -0.000724 -0.000069 0.005199 0.000732 -0.000268 -0.000132 16 H -0.001071 0.000251 -0.001312 0.000502 0.000147 -0.000016 17 H -0.001975 -0.000579 0.000940 -0.001813 -0.000781 0.000213 18 H 0.002512 0.000131 0.000709 -0.000455 0.000127 -0.000076 19 O 0.002324 -0.000907 -0.000013 -0.000519 0.000537 -0.000094 20 O -0.000129 -0.001108 0.002267 0.000130 -0.001079 0.000015 21 H 0.000126 -0.000078 -0.002350 0.000085 0.001412 -0.000442 13 14 15 16 17 18 1 H -0.000009 0.000023 0.000287 0.000148 0.000179 -0.000385 2 C 0.000712 -0.000361 0.002094 0.000134 0.001561 -0.002082 3 H 0.000040 -0.000054 -0.000138 0.000359 0.000883 -0.001762 4 H 0.000048 -0.000020 0.000640 -0.000714 -0.000809 0.002914 5 C -0.000174 0.000444 -0.013583 -0.002091 0.001513 0.000923 6 C -0.014469 0.015147 0.008152 0.000717 -0.008823 0.004826 7 H -0.000610 0.000467 -0.000724 -0.001071 -0.001975 0.002512 8 H 0.000700 -0.000582 -0.000069 0.000251 -0.000579 0.000131 9 C 0.008126 -0.034630 0.005199 -0.001312 0.000940 0.000709 10 H -0.000533 0.002473 0.000732 0.000502 -0.001813 -0.000455 11 C 0.000175 0.023923 -0.000268 0.000147 -0.000781 0.000127 12 H 0.000951 0.003019 -0.000132 -0.000016 0.000213 -0.000076 13 H 0.055684 -0.010186 -0.000141 -0.000078 0.000935 -0.000174 14 H -0.010186 0.013616 -0.000341 0.000072 -0.000502 0.000107 15 C -0.000141 -0.000341 0.021507 0.000706 -0.001401 -0.003074 16 H -0.000078 0.000072 0.000706 -0.000206 -0.000081 0.001381 17 H 0.000935 -0.000502 -0.001401 -0.000081 0.002304 -0.004323 18 H -0.000174 0.000107 -0.003074 0.001381 -0.004323 0.000227 19 O -0.000202 0.000652 -0.000765 0.000255 0.000507 -0.001114 20 O -0.000121 -0.000153 0.000650 0.000007 -0.000204 0.000284 21 H -0.000693 0.000126 0.000214 0.000011 -0.000173 0.000133 19 20 21 1 H -0.000295 0.000362 0.000108 2 C 0.002609 -0.000629 -0.000387 3 H -0.000388 0.000098 -0.000036 4 H 0.000573 -0.000295 -0.000042 5 C -0.007817 -0.000561 -0.000479 6 C 0.003694 -0.000481 0.003430 7 H 0.002324 -0.000129 0.000126 8 H -0.000907 -0.001108 -0.000078 9 C -0.000013 0.002267 -0.002350 10 H -0.000519 0.000130 0.000085 11 C 0.000537 -0.001079 0.001412 12 H -0.000094 0.000015 -0.000442 13 H -0.000202 -0.000121 -0.000693 14 H 0.000652 -0.000153 0.000126 15 C -0.000765 0.000650 0.000214 16 H 0.000255 0.000007 0.000011 17 H 0.000507 -0.000204 -0.000173 18 H -0.001114 0.000284 0.000133 19 O -0.001137 -0.001161 0.000576 20 O -0.001161 0.003604 0.000432 21 H 0.000576 0.000432 -0.000975 Mulliken charges and spin densities: 1 2 1 H 0.273393 -0.001414 2 C -1.520234 0.008672 3 H 0.264824 -0.001295 4 H 0.234888 -0.000232 5 C 2.210779 0.008606 6 C -0.279799 -0.025427 7 H 0.301679 0.021390 8 H 0.289362 0.009716 9 C -0.732838 1.055154 10 H 0.237948 -0.096394 11 C -0.733518 -0.048237 12 H 0.283231 0.008940 13 H 0.290887 0.039980 14 H 0.195465 0.013241 15 C -1.325993 0.019544 16 H 0.290796 -0.000881 17 H 0.301378 -0.012432 18 H 0.236567 0.000828 19 O -0.612571 -0.002685 20 O -0.399551 0.001927 21 H 0.193309 0.000998 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.747130 0.005732 5 C 2.210779 0.008606 6 C 0.311242 0.005679 9 C -0.494890 0.958760 11 C 0.036065 0.013924 15 C -0.497251 0.007059 19 O -0.612571 -0.002685 20 O -0.206243 0.002924 APT charges: 1 1 H 0.010807 2 C -0.029637 3 H -0.000079 4 H -0.011401 5 C 0.482796 6 C -0.026546 7 H -0.013662 8 H -0.013063 9 C 0.002939 10 H -0.005310 11 C 0.044820 12 H -0.016258 13 H -0.005222 14 H -0.007958 15 C -0.012982 16 H -0.000066 17 H 0.006234 18 H 0.000866 19 O -0.335374 20 O -0.310845 21 H 0.239940 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.030309 5 C 0.482796 6 C -0.053271 9 C -0.002372 11 C 0.015383 15 C -0.005948 19 O -0.335374 20 O -0.070905 Electronic spatial extent (au): = 1061.7604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9762 Y= -1.2649 Z= 0.6976 Tot= 1.7435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.8070 YY= -51.4493 ZZ= -52.5993 XY= 4.1214 XZ= -1.2464 YZ= 1.4680 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1449 YY= -0.4974 ZZ= -1.6474 XY= 4.1214 XZ= -1.2464 YZ= 1.4680 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0411 YYY= 7.3253 ZZZ= -3.3447 XYY= 6.1525 XXY= 5.4087 XXZ= -4.8882 XZZ= -2.3741 YZZ= 3.2920 YYZ= 0.8102 XYZ= 1.1999 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -769.5412 YYYY= -403.8707 ZZZZ= -240.1073 XXXY= -4.7140 XXXZ= -0.7019 YYYX= 16.3678 YYYZ= -2.1766 ZZZX= -0.8063 ZZZY= 0.4744 XXYY= -194.4625 XXZZ= -172.7370 YYZZ= -107.9621 XXYZ= 2.9340 YYXZ= -4.6536 ZZXY= 3.6594 N-N= 4.208544109557D+02 E-N=-1.744200271253D+03 KE= 3.844606475371D+02 Exact polarizability: 93.159 2.643 85.800 -1.505 1.565 76.340 Approx polarizability: 89.166 2.325 93.581 -0.586 2.109 85.984 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00004 0.16704 0.05960 0.05572 2 C(13) -0.00048 -0.53569 -0.19115 -0.17869 3 H(1) -0.00007 -0.30177 -0.10768 -0.10066 4 H(1) 0.00066 2.94093 1.04940 0.98099 5 C(13) 0.05488 61.69853 22.01557 20.58041 6 C(13) -0.02754 -30.95607 -11.04590 -10.32583 7 H(1) 0.00632 28.23355 10.07443 9.41770 8 H(1) 0.00726 32.46190 11.58321 10.82813 9 C(13) 0.03899 43.83218 15.64041 14.62084 10 H(1) -0.01337 -59.75389 -21.32167 -19.93175 11 C(13) -0.02734 -30.73524 -10.96710 -10.25217 12 H(1) 0.00981 43.83203 15.64036 14.62079 13 H(1) 0.02916 130.35176 46.51275 43.48067 14 H(1) 0.00497 22.20635 7.92378 7.40724 15 C(13) 0.00096 1.08246 0.38625 0.36107 16 H(1) 0.00007 0.29844 0.10649 0.09955 17 H(1) 0.00008 0.34788 0.12413 0.11604 18 H(1) -0.00010 -0.44757 -0.15971 -0.14929 19 O(17) 0.00062 -0.37440 -0.13360 -0.12489 20 O(17) 0.00037 -0.22630 -0.08075 -0.07549 21 H(1) 0.00001 0.02843 0.01015 0.00948 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002171 -0.001017 -0.001154 2 Atom 0.008449 -0.005438 -0.003011 3 Atom 0.003593 -0.002168 -0.001425 4 Atom 0.003001 -0.001831 -0.001169 5 Atom 0.045209 -0.038113 -0.007096 6 Atom 0.012623 -0.008889 -0.003733 7 Atom 0.009376 -0.008495 -0.000881 8 Atom 0.001440 -0.001096 -0.000344 9 Atom -0.202440 -0.528224 0.730664 10 Atom -0.052483 0.055781 -0.003299 11 Atom -0.003496 0.001284 0.002212 12 Atom -0.002938 0.012329 -0.009391 13 Atom -0.005340 0.003666 0.001674 14 Atom 0.011032 -0.006145 -0.004887 15 Atom 0.010103 -0.007695 -0.002408 16 Atom 0.003804 -0.000569 -0.003235 17 Atom 0.004847 -0.007049 0.002202 18 Atom 0.002723 -0.002679 -0.000044 19 Atom 0.005809 0.001087 -0.006897 20 Atom -0.003341 -0.001964 0.005305 21 Atom -0.002061 0.005760 -0.003698 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002500 -0.001651 0.001448 2 Atom -0.003017 -0.006015 0.001293 3 Atom 0.000069 -0.001957 -0.000545 4 Atom -0.001517 0.000148 -0.000156 5 Atom -0.030323 0.058553 -0.017712 6 Atom -0.006557 -0.005489 0.000990 7 Atom 0.005055 -0.011436 -0.002297 8 Atom -0.009096 -0.009718 0.007175 9 Atom -0.092635 0.675126 -0.172946 10 Atom -0.030738 0.023763 0.030195 11 Atom 0.009309 0.001833 -0.011907 12 Atom 0.009518 0.000831 0.001779 13 Atom 0.006085 -0.003058 -0.011321 14 Atom 0.008278 -0.007383 -0.002329 15 Atom -0.000030 0.000423 0.002782 16 Atom 0.004106 0.001724 0.001034 17 Atom 0.003540 0.009008 0.004535 18 Atom 0.000307 0.003079 0.000759 19 Atom -0.013059 0.007174 -0.004315 20 Atom -0.003266 0.002606 0.000904 21 Atom -0.003089 -0.000170 -0.000739 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0027 -1.428 -0.510 -0.476 0.2502 0.8225 -0.5108 1 H(1) Bbb -0.0017 -0.908 -0.324 -0.303 0.5389 0.3200 0.7792 Bcc 0.0044 2.336 0.833 0.779 0.8043 -0.4703 -0.3632 Baa -0.0061 -0.814 -0.291 -0.272 0.1735 0.9821 -0.0740 2 C(13) Bbb -0.0056 -0.750 -0.268 -0.250 0.3938 -0.0003 0.9192 Bcc 0.0117 1.564 0.558 0.522 0.9027 -0.1886 -0.3868 Baa -0.0026 -1.404 -0.501 -0.468 0.1960 0.7345 0.6497 3 H(1) Bbb -0.0016 -0.877 -0.313 -0.292 0.2653 -0.6775 0.6860 Bcc 0.0043 2.281 0.814 0.761 0.9440 0.0379 -0.3277 Baa -0.0023 -1.216 -0.434 -0.406 0.2722 0.9572 0.0983 4 H(1) Bbb -0.0012 -0.622 -0.222 -0.208 -0.0656 -0.0834 0.9944 Bcc 0.0034 1.838 0.656 0.613 0.9600 -0.2772 0.0401 Baa -0.0483 -6.482 -2.313 -2.162 0.4337 0.8675 -0.2434 5 C(13) Bbb -0.0443 -5.944 -2.121 -1.983 -0.3906 0.4245 0.8169 Bcc 0.0926 12.426 4.434 4.145 0.8120 -0.2592 0.5229 Baa -0.0108 -1.446 -0.516 -0.482 0.2884 0.9532 0.0907 6 C(13) Bbb -0.0052 -0.704 -0.251 -0.235 0.2349 -0.1622 0.9584 Bcc 0.0160 2.150 0.767 0.717 0.9283 -0.2551 -0.2707 Baa -0.0100 -5.341 -1.906 -1.782 -0.3822 0.8881 -0.2554 7 H(1) Bbb -0.0079 -4.222 -1.506 -1.408 0.4158 0.4121 0.8107 Bcc 0.0179 9.563 3.412 3.190 0.8252 0.2037 -0.5268 Baa -0.0096 -5.120 -1.827 -1.708 0.7693 0.4088 0.4910 8 H(1) Bbb -0.0079 -4.216 -1.505 -1.406 0.0305 0.7442 -0.6673 Bcc 0.0175 9.336 3.331 3.114 0.6382 -0.5283 -0.5600 Baa -0.5571 -74.754 -26.674 -24.935 0.8607 0.3006 -0.4109 9 C(13) Bbb -0.5512 -73.966 -26.393 -24.673 -0.2154 0.9463 0.2411 Bcc 1.1083 148.721 53.067 49.608 0.4613 -0.1190 0.8792 Baa -0.0746 -39.787 -14.197 -13.271 0.8602 0.2986 -0.4133 10 H(1) Bbb 0.0028 1.494 0.533 0.498 0.4811 -0.2065 0.8520 Bcc 0.0718 38.293 13.664 12.773 -0.1691 0.9318 0.3213 Baa -0.0158 -2.116 -0.755 -0.706 -0.5714 0.6562 0.4929 11 C(13) Bbb 0.0005 0.065 0.023 0.022 0.7641 0.2063 0.6112 Bcc 0.0153 2.051 0.732 0.684 0.2994 0.7259 -0.6193 Baa -0.0095 -5.088 -1.816 -1.697 -0.0229 -0.0712 0.9972 12 H(1) Bbb -0.0075 -4.004 -1.429 -1.336 0.9019 -0.4319 -0.0101 Bcc 0.0170 9.093 3.245 3.033 0.4314 0.8991 0.0741 Baa -0.0099 -5.296 -1.890 -1.767 -0.5468 0.6667 0.5066 13 H(1) Bbb -0.0061 -3.270 -1.167 -1.091 0.7838 0.1947 0.5897 Bcc 0.0161 8.566 3.057 2.857 0.2945 0.7195 -0.6290 Baa -0.0096 -5.146 -1.836 -1.716 -0.4365 0.8628 -0.2550 14 H(1) Bbb -0.0074 -3.970 -1.417 -1.324 0.1978 0.3686 0.9083 Bcc 0.0171 9.116 3.253 3.041 0.8777 0.3460 -0.3316 Baa -0.0089 -1.193 -0.426 -0.398 0.0102 0.9187 -0.3949 15 C(13) Bbb -0.0012 -0.165 -0.059 -0.055 -0.0332 0.3950 0.9181 Bcc 0.0101 1.358 0.484 0.453 0.9994 0.0037 0.0346 Baa -0.0036 -1.943 -0.693 -0.648 -0.1717 -0.1002 0.9800 16 H(1) Bbb -0.0030 -1.619 -0.578 -0.540 -0.5143 0.8576 -0.0024 Bcc 0.0067 3.562 1.271 1.188 0.8402 0.5045 0.1988 Baa -0.0089 -4.750 -1.695 -1.585 0.0197 0.9199 -0.3916 17 H(1) Bbb -0.0052 -2.792 -0.996 -0.931 0.6922 -0.2952 -0.6586 Bcc 0.0141 7.543 2.691 2.516 0.7214 0.2581 0.6426 Baa -0.0030 -1.587 -0.566 -0.529 0.1778 0.8910 -0.4177 18 H(1) Bbb -0.0018 -0.961 -0.343 -0.321 -0.5243 0.4449 0.7261 Bcc 0.0048 2.548 0.909 0.850 0.8328 0.0899 0.5462 Baa -0.0109 0.789 0.282 0.263 -0.6271 -0.4554 0.6320 19 O(17) Bbb -0.0084 0.610 0.218 0.203 0.2426 0.6567 0.7140 Bcc 0.0193 -1.399 -0.499 -0.467 0.7402 -0.6010 0.3013 Baa -0.0066 0.475 0.169 0.158 0.7757 0.5932 -0.2155 20 O(17) Bbb 0.0005 -0.039 -0.014 -0.013 -0.5714 0.8051 0.1594 Bcc 0.0060 -0.436 -0.156 -0.146 0.2681 -0.0005 0.9634 Baa -0.0039 -2.102 -0.750 -0.701 0.4053 0.1971 0.8927 21 H(1) Bbb -0.0029 -1.565 -0.558 -0.522 0.8544 0.2657 -0.4465 Bcc 0.0069 3.666 1.308 1.223 -0.3252 0.9437 -0.0607 --------------------------------------------------------------------------------- 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 --- -11.3024 -4.4197 0.0009 0.0013 0.0015 8.0651 Low frequencies --- 61.8060 107.7988 165.0478 Diagonal vibrational polarizability: 7.0933068 27.2141032 25.7623573 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 -- 61.7394 107.7675 165.0446 Red. masses -- 2.6176 2.9704 3.3273 Frc consts -- 0.0059 0.0203 0.0534 IR Inten -- 0.5470 1.1245 4.0235 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.08 0.00 0.03 -0.09 0.11 -0.24 0.03 -0.16 2 6 0.03 0.04 0.06 0.02 -0.03 0.04 -0.10 -0.14 0.00 3 1 0.05 0.08 0.14 0.03 -0.07 -0.03 0.13 -0.09 0.19 4 1 -0.02 0.02 0.11 0.02 0.03 0.08 -0.20 -0.44 -0.01 5 6 -0.03 -0.02 -0.01 0.01 0.03 0.00 -0.06 0.01 -0.01 6 6 0.00 -0.07 -0.07 0.05 0.07 -0.04 -0.02 0.15 -0.01 7 1 0.05 -0.14 -0.15 0.03 0.14 0.06 0.01 0.22 0.09 8 1 -0.01 -0.14 0.02 0.12 0.13 -0.12 -0.02 0.23 -0.12 9 6 0.00 0.06 -0.12 0.00 -0.06 -0.06 -0.04 0.06 -0.01 10 1 -0.03 0.14 -0.41 -0.18 -0.05 -0.21 -0.14 0.04 0.00 11 6 0.07 0.14 0.20 0.20 -0.16 0.12 0.10 -0.05 0.00 12 1 -0.06 0.02 0.33 0.32 -0.28 0.23 0.17 -0.03 -0.03 13 1 0.23 0.28 0.20 0.30 0.04 0.18 0.21 -0.04 -0.04 14 1 0.09 0.17 0.29 0.14 -0.32 0.07 0.06 -0.18 0.05 15 6 -0.15 -0.03 0.02 0.01 0.02 0.01 0.06 -0.01 -0.01 16 1 -0.20 0.00 0.05 0.19 -0.02 0.02 0.10 -0.03 -0.01 17 1 -0.18 -0.10 -0.01 -0.04 0.13 -0.11 0.10 0.04 0.03 18 1 -0.15 0.02 0.05 -0.10 -0.07 0.11 0.07 -0.08 -0.05 19 8 -0.03 -0.05 -0.04 -0.06 0.03 -0.02 -0.20 0.06 0.00 20 8 0.08 -0.06 -0.06 -0.21 0.08 -0.05 0.22 -0.05 0.05 21 1 0.09 -0.14 -0.07 -0.22 0.19 -0.04 0.22 -0.19 -0.26 4 5 6 A A A Frequencies -- 180.5483 201.9914 229.9104 Red. masses -- 1.0592 1.1114 2.2717 Frc consts -- 0.0203 0.0267 0.0707 IR Inten -- 3.5749 0.4649 1.9588 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.02 -0.04 0.04 -0.23 0.24 0.17 -0.26 0.31 2 6 -0.02 0.01 -0.03 -0.02 0.00 -0.02 0.07 -0.08 0.12 3 1 -0.02 0.02 -0.02 -0.24 -0.11 -0.31 0.05 -0.19 -0.06 4 1 0.00 -0.01 -0.05 0.10 0.35 -0.02 0.03 0.14 0.25 5 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 6 6 0.00 0.01 0.01 -0.01 0.02 0.01 -0.01 -0.03 -0.02 7 1 0.00 0.02 0.02 0.00 0.04 0.04 -0.06 -0.02 -0.04 8 1 0.00 0.02 0.00 0.01 0.04 -0.01 -0.06 -0.03 0.00 9 6 -0.02 0.01 -0.01 -0.03 0.02 -0.02 0.06 -0.04 0.15 10 1 -0.04 0.01 -0.04 -0.10 0.04 -0.13 0.27 -0.09 0.48 11 6 -0.02 0.02 0.00 -0.02 0.02 0.00 -0.03 0.01 0.05 12 1 0.40 -0.25 0.26 -0.07 0.03 -0.02 0.07 -0.03 0.08 13 1 -0.33 0.40 0.29 0.03 -0.02 -0.04 -0.22 0.05 0.13 14 1 -0.14 -0.08 -0.53 -0.01 0.02 0.06 -0.05 0.05 -0.15 15 6 0.02 -0.02 0.02 0.02 -0.02 0.02 -0.04 0.08 -0.10 16 1 0.04 -0.02 0.03 0.44 -0.12 0.05 0.02 0.02 -0.18 17 1 0.02 -0.01 0.02 -0.10 0.27 -0.23 -0.07 0.17 -0.17 18 1 0.01 -0.05 0.02 -0.24 -0.23 0.26 -0.09 0.13 -0.02 19 8 0.02 -0.01 0.00 0.01 -0.01 0.00 -0.10 0.02 -0.04 20 8 0.02 -0.01 0.00 0.05 -0.02 0.01 0.05 0.03 -0.12 21 1 0.03 -0.10 0.16 0.05 -0.04 -0.01 0.06 -0.06 -0.16 7 8 9 A A A Frequencies -- 242.0630 276.0672 287.4618 Red. masses -- 1.2204 2.0674 1.1210 Frc consts -- 0.0421 0.0928 0.0546 IR Inten -- 1.2624 4.6672 92.0672 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.26 0.26 0.04 0.22 -0.22 -0.04 -0.02 0.01 2 6 -0.02 0.00 -0.03 0.02 0.09 -0.06 -0.02 -0.02 0.00 3 1 -0.26 -0.13 -0.35 0.06 0.19 0.12 0.00 -0.03 -0.01 4 1 0.11 0.38 -0.03 -0.02 -0.05 -0.07 -0.03 -0.03 0.01 5 6 -0.01 -0.01 -0.01 -0.01 -0.02 -0.07 -0.02 0.00 0.00 6 6 0.01 0.04 -0.01 0.00 0.02 -0.06 0.00 0.02 -0.01 7 1 0.04 0.06 0.03 0.01 0.02 -0.05 0.02 0.02 0.00 8 1 0.00 0.08 -0.06 -0.07 0.04 -0.07 -0.03 0.01 0.01 9 6 0.03 0.04 0.00 0.08 0.04 0.08 0.02 0.03 0.01 10 1 0.07 0.02 0.11 0.29 -0.04 0.47 0.05 0.01 0.10 11 6 0.06 0.00 -0.02 0.08 0.01 -0.02 0.05 -0.01 -0.03 12 1 0.12 0.01 -0.02 0.17 0.03 -0.04 0.04 0.05 -0.08 13 1 0.07 0.02 -0.01 0.02 0.01 0.01 0.11 -0.07 -0.08 14 1 0.04 -0.05 -0.04 0.05 -0.03 -0.09 0.06 -0.03 0.07 15 6 -0.04 -0.02 0.02 -0.12 -0.04 -0.02 -0.04 0.01 0.00 16 1 -0.41 0.09 0.03 0.17 -0.08 0.06 -0.03 0.00 -0.01 17 1 0.04 -0.31 0.23 -0.25 0.09 -0.26 -0.05 0.01 -0.03 18 1 0.17 0.14 -0.19 -0.35 -0.17 0.21 -0.06 0.01 0.02 19 8 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 0.01 0.00 0.00 20 8 0.00 -0.04 0.05 -0.04 -0.09 0.13 -0.01 0.01 -0.04 21 1 -0.02 0.03 -0.08 -0.07 0.10 -0.11 0.07 -0.50 0.81 10 11 12 A A A Frequencies -- 335.7280 361.3359 379.3271 Red. masses -- 2.5834 2.2921 2.4396 Frc consts -- 0.1716 0.1763 0.2068 IR Inten -- 15.2638 1.9679 1.1731 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 -0.09 -0.02 0.34 0.03 0.06 0.08 0.18 -0.03 2 6 -0.05 -0.13 -0.01 0.14 0.04 0.08 -0.05 0.14 0.05 3 1 0.07 -0.17 0.00 0.19 0.07 0.15 -0.23 0.25 0.12 4 1 -0.08 -0.28 -0.04 0.03 0.11 0.25 0.02 0.24 0.00 5 6 0.01 -0.04 0.05 0.02 -0.03 -0.07 -0.06 -0.05 0.09 6 6 0.00 0.06 0.09 -0.02 0.14 0.01 -0.03 -0.06 0.06 7 1 0.08 0.10 0.19 -0.05 0.30 0.22 0.06 -0.18 -0.06 8 1 -0.05 0.15 -0.01 -0.01 0.31 -0.21 -0.09 -0.15 0.18 9 6 -0.01 0.09 0.04 -0.07 0.01 0.04 0.00 0.09 -0.01 10 1 -0.19 0.12 -0.19 -0.32 0.06 -0.30 0.02 0.08 0.03 11 6 0.05 0.01 -0.04 -0.08 -0.01 0.03 0.10 0.00 -0.05 12 1 0.17 0.04 -0.08 -0.10 0.01 0.01 0.24 0.03 -0.08 13 1 0.03 -0.01 -0.04 -0.09 -0.04 0.01 0.15 0.01 -0.06 14 1 0.00 -0.10 -0.09 -0.07 0.02 0.04 0.04 -0.15 -0.06 15 6 -0.15 0.10 -0.07 0.03 -0.01 -0.10 0.11 0.08 -0.10 16 1 -0.18 0.04 -0.20 -0.05 -0.02 -0.16 0.15 -0.08 -0.36 17 1 -0.25 0.13 -0.23 0.06 -0.02 -0.05 0.22 0.34 -0.01 18 1 -0.21 0.31 0.09 0.09 0.07 -0.15 0.19 0.15 -0.17 19 8 0.17 -0.10 0.05 0.02 -0.03 -0.06 -0.07 -0.11 0.04 20 8 0.00 -0.01 -0.04 -0.04 -0.12 0.07 -0.03 -0.08 -0.04 21 1 -0.03 0.25 -0.24 -0.03 -0.13 0.19 -0.03 -0.08 -0.10 13 14 15 A A A Frequencies -- 419.8684 439.9209 542.5864 Red. masses -- 1.8913 1.8491 3.5952 Frc consts -- 0.1964 0.2108 0.6236 IR Inten -- 11.9819 3.8590 4.2345 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.05 0.10 -0.13 0.10 -0.12 -0.33 -0.09 0.15 2 6 -0.01 -0.02 0.08 -0.05 0.03 -0.06 -0.03 -0.02 0.01 3 1 0.08 -0.05 0.08 -0.18 0.10 -0.03 0.20 -0.22 -0.15 4 1 -0.10 -0.03 0.17 0.08 0.00 -0.22 -0.10 -0.20 0.01 5 6 -0.05 0.01 0.00 0.02 -0.04 0.07 0.05 0.20 0.01 6 6 -0.06 0.03 -0.06 0.13 0.05 0.00 0.02 0.01 0.00 7 1 0.01 0.08 0.04 0.14 0.27 0.31 -0.12 -0.13 -0.29 8 1 -0.01 0.10 -0.13 0.30 0.25 -0.26 0.09 -0.21 0.27 9 6 -0.12 0.03 -0.16 0.06 -0.12 -0.07 0.01 -0.03 -0.01 10 1 0.35 -0.13 0.73 0.19 -0.16 0.16 0.02 -0.04 0.04 11 6 -0.01 0.00 0.01 -0.06 0.01 0.04 -0.02 -0.01 0.01 12 1 -0.05 -0.08 0.11 -0.28 -0.06 0.14 -0.06 -0.03 0.03 13 1 0.17 0.15 0.03 -0.09 0.06 0.08 -0.03 0.00 0.01 14 1 -0.02 -0.06 0.13 0.03 0.24 0.07 0.00 0.03 0.01 15 6 0.04 -0.01 0.00 -0.02 0.07 -0.02 0.05 0.22 0.15 16 1 0.08 -0.02 0.00 -0.05 0.00 -0.15 0.05 0.23 0.16 17 1 0.10 0.05 0.07 -0.03 0.13 -0.06 0.04 0.22 0.14 18 1 0.06 -0.08 -0.05 -0.01 0.21 0.03 0.05 0.22 0.15 19 8 0.12 -0.03 0.02 -0.06 -0.04 0.04 0.01 -0.03 -0.17 20 8 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.05 -0.23 0.02 21 1 -0.01 0.10 -0.02 0.01 -0.12 0.05 -0.07 -0.10 0.02 16 17 18 A A A Frequencies -- 573.2210 760.3368 860.0695 Red. masses -- 3.0066 4.2723 1.9474 Frc consts -- 0.5821 1.4552 0.8487 IR Inten -- 16.6917 3.9708 0.8278 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.00 -0.17 -0.15 -0.02 0.16 -0.17 0.07 0.03 2 6 0.21 -0.04 -0.13 -0.15 0.05 0.08 -0.05 0.01 0.07 3 1 0.09 0.01 -0.12 0.00 -0.03 0.05 -0.19 0.05 0.04 4 1 0.32 -0.02 -0.25 -0.29 0.03 0.23 0.08 0.00 -0.10 5 6 0.16 -0.04 0.03 -0.01 0.03 -0.03 0.08 0.01 0.04 6 6 0.00 -0.01 0.16 0.16 -0.03 0.33 0.08 0.16 -0.10 7 1 0.00 -0.12 -0.01 0.15 -0.10 0.23 0.08 -0.19 -0.60 8 1 -0.06 -0.10 0.27 0.23 -0.09 0.39 -0.03 -0.21 0.37 9 6 -0.17 0.09 -0.09 0.00 -0.03 -0.07 0.00 0.05 0.00 10 1 0.02 0.00 0.37 0.06 -0.07 0.12 -0.16 -0.01 0.12 11 6 -0.03 -0.02 0.00 0.01 0.01 -0.02 -0.06 -0.08 0.04 12 1 0.06 -0.06 0.04 -0.07 -0.08 0.08 -0.16 -0.07 0.04 13 1 0.20 0.09 -0.03 0.10 0.12 0.00 -0.16 -0.09 0.06 14 1 -0.09 -0.22 0.12 0.04 0.05 0.05 -0.03 0.02 0.00 15 6 -0.02 0.02 0.01 -0.03 -0.14 -0.14 0.02 -0.09 -0.05 16 1 -0.13 0.03 -0.02 -0.06 -0.16 -0.18 -0.10 -0.12 -0.16 17 1 -0.18 -0.09 -0.18 -0.06 -0.16 -0.17 -0.10 -0.13 -0.21 18 1 -0.10 0.25 0.20 -0.04 -0.13 -0.13 -0.02 0.12 0.07 19 8 -0.12 0.02 0.00 0.03 0.12 -0.21 0.01 -0.02 0.03 20 8 -0.01 0.00 -0.01 0.00 0.01 0.04 0.00 0.01 0.00 21 1 0.00 -0.11 0.01 0.00 0.05 0.04 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 887.0553 922.4843 945.7486 Red. masses -- 2.6891 1.8051 1.5105 Frc consts -- 1.2467 0.9051 0.7960 IR Inten -- 11.7441 1.3101 1.6021 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.08 -0.08 -0.13 0.01 0.06 -0.19 -0.04 0.11 2 6 -0.03 -0.05 0.07 -0.02 0.03 0.01 0.11 0.04 -0.05 3 1 -0.37 0.11 0.14 0.03 -0.03 -0.05 0.31 -0.17 -0.26 4 1 0.21 0.01 -0.19 -0.03 -0.04 -0.01 0.08 -0.18 -0.11 5 6 0.02 -0.17 0.10 0.01 0.04 -0.03 -0.09 0.02 0.05 6 6 -0.03 -0.05 -0.09 0.14 -0.08 -0.05 0.03 0.02 0.00 7 1 0.05 0.03 0.08 0.25 0.00 0.12 0.12 -0.05 -0.05 8 1 -0.05 0.06 -0.22 0.22 0.04 -0.21 0.02 -0.03 0.07 9 6 -0.02 0.04 0.02 -0.02 0.11 0.02 0.00 0.02 0.00 10 1 0.07 0.08 -0.05 0.21 0.19 -0.08 -0.03 0.00 0.01 11 6 -0.03 0.00 0.03 -0.13 -0.03 0.08 0.00 -0.02 0.02 12 1 0.13 0.08 -0.07 0.28 0.13 -0.13 -0.05 0.01 -0.01 13 1 -0.01 -0.09 -0.03 0.04 -0.21 -0.07 -0.09 -0.06 0.03 14 1 -0.10 -0.19 0.01 -0.32 -0.53 0.07 0.01 0.04 -0.03 15 6 0.02 0.00 0.12 -0.01 0.02 -0.04 -0.10 -0.05 0.02 16 1 -0.07 -0.22 -0.33 0.06 0.10 0.15 0.09 -0.30 -0.32 17 1 0.02 0.28 0.04 0.03 -0.07 0.04 0.18 0.42 0.30 18 1 0.10 0.39 0.18 -0.03 -0.19 -0.10 0.13 -0.12 -0.29 19 8 0.04 0.09 -0.20 -0.01 0.00 0.03 0.00 -0.02 -0.02 20 8 0.01 0.04 0.05 0.00 -0.02 -0.01 0.01 0.03 0.02 21 1 0.01 0.10 0.08 0.00 -0.02 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 964.8503 993.8998 1014.7527 Red. masses -- 1.7385 1.3742 3.3814 Frc consts -- 0.9536 0.7998 2.0515 IR Inten -- 1.7148 0.5952 3.5036 Atom AN X Y Z X Y Z X Y Z 1 1 0.58 -0.09 -0.22 -0.02 -0.02 0.03 -0.04 0.11 -0.13 2 6 -0.03 -0.07 -0.09 0.00 0.01 -0.01 0.04 -0.07 0.06 3 1 0.00 0.10 0.18 0.07 -0.02 -0.02 -0.35 0.10 0.09 4 1 -0.20 0.22 0.24 -0.05 -0.01 0.04 0.34 -0.01 -0.27 5 6 -0.11 -0.07 -0.05 0.02 0.01 0.01 -0.03 -0.04 0.02 6 6 0.09 0.04 0.03 -0.04 0.00 0.02 0.01 0.00 0.02 7 1 0.33 -0.16 -0.12 -0.07 0.03 0.06 0.14 -0.06 0.01 8 1 -0.04 -0.06 0.17 0.07 0.00 0.00 -0.15 0.01 0.04 9 6 0.01 0.05 -0.02 -0.05 -0.01 -0.09 -0.01 0.03 -0.01 10 1 -0.07 0.01 0.07 0.13 0.00 0.01 -0.13 -0.02 0.06 11 6 -0.02 -0.07 0.04 0.08 0.01 0.11 0.03 -0.03 0.00 12 1 -0.14 -0.03 0.00 0.13 0.39 -0.32 -0.14 -0.04 0.02 13 1 -0.20 -0.13 0.06 -0.48 -0.51 0.04 -0.12 -0.02 0.05 14 1 0.02 0.08 -0.05 0.06 0.17 -0.32 0.09 0.16 -0.04 15 6 -0.01 0.08 0.06 0.02 -0.02 -0.01 -0.08 0.02 -0.03 16 1 0.04 0.10 0.12 -0.05 -0.02 -0.03 0.14 0.03 0.11 17 1 0.05 0.12 0.14 -0.05 -0.07 -0.10 0.12 0.07 0.24 18 1 0.00 0.00 0.02 -0.01 0.07 0.07 0.00 -0.36 -0.27 19 8 0.01 -0.02 -0.02 0.00 0.01 0.01 0.07 0.26 0.09 20 8 0.01 0.03 0.02 0.00 -0.01 -0.01 -0.03 -0.20 -0.14 21 1 0.01 0.01 0.00 0.00 -0.01 0.01 -0.05 0.14 0.01 25 26 27 A A A Frequencies -- 1030.1351 1080.7395 1163.3710 Red. masses -- 1.7381 1.4757 1.9598 Frc consts -- 1.0867 1.0155 1.5627 IR Inten -- 1.0852 0.6334 0.0651 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 -0.13 0.06 -0.24 -0.04 0.20 -0.02 0.01 0.00 2 6 -0.03 0.04 -0.09 -0.01 0.09 0.00 0.02 0.00 0.01 3 1 0.33 -0.07 -0.05 0.23 -0.12 -0.16 -0.01 0.00 -0.01 4 1 -0.35 0.05 0.30 -0.13 -0.11 0.06 0.05 -0.01 -0.03 5 6 -0.02 0.00 0.01 0.03 -0.06 0.00 -0.01 0.00 0.01 6 6 0.00 0.01 -0.03 0.00 -0.08 -0.02 -0.12 0.05 0.07 7 1 -0.02 0.01 -0.03 0.38 -0.09 0.18 -0.20 0.08 0.07 8 1 0.13 -0.04 0.00 -0.30 0.13 -0.23 -0.24 0.05 0.09 9 6 0.03 -0.01 0.02 -0.01 0.10 0.01 0.17 0.08 -0.09 10 1 0.10 0.02 -0.06 -0.21 0.04 0.09 0.70 0.26 -0.33 11 6 -0.04 0.01 -0.01 0.03 -0.09 -0.02 -0.07 -0.12 0.01 12 1 0.08 -0.02 0.02 -0.32 -0.17 0.11 -0.20 -0.19 0.09 13 1 0.13 0.06 -0.04 -0.18 0.04 0.11 -0.08 -0.05 0.05 14 1 -0.08 -0.15 0.08 0.14 0.25 -0.02 -0.06 -0.11 0.04 15 6 0.03 -0.08 0.07 0.05 0.02 0.00 0.00 0.00 -0.01 16 1 -0.16 -0.26 -0.34 -0.03 0.08 0.08 0.00 0.02 0.02 17 1 -0.08 0.11 -0.16 -0.05 -0.12 -0.10 -0.01 -0.04 -0.02 18 1 0.06 0.39 0.21 -0.03 0.09 0.13 -0.02 -0.01 0.01 19 8 0.01 0.11 0.08 -0.02 0.02 0.00 0.00 0.00 0.00 20 8 -0.01 -0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 0.03 -0.02 0.00 -0.01 0.01 0.00 0.01 0.01 28 29 30 A A A Frequencies -- 1204.1407 1211.1466 1252.1250 Red. masses -- 2.1630 2.0512 2.4629 Frc consts -- 1.8478 1.7728 2.2750 IR Inten -- 26.2445 15.0187 23.7183 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.07 -0.18 -0.12 -0.03 0.10 0.25 -0.17 0.06 2 6 -0.02 -0.08 0.02 -0.07 0.03 0.01 -0.07 0.00 -0.09 3 1 -0.25 0.12 0.18 -0.05 0.05 0.06 0.21 0.05 0.15 4 1 0.08 0.15 -0.01 -0.23 0.03 0.19 -0.28 0.11 0.23 5 6 0.06 0.18 -0.09 0.20 -0.08 -0.13 0.18 -0.03 0.23 6 6 0.03 -0.11 0.00 0.06 0.01 0.04 -0.07 0.00 -0.07 7 1 -0.28 0.13 0.15 -0.30 0.02 -0.15 -0.15 0.10 0.04 8 1 0.33 0.02 -0.20 -0.57 0.17 -0.06 0.39 -0.12 0.01 9 6 -0.05 0.13 0.03 0.01 -0.03 -0.05 -0.02 0.05 0.03 10 1 0.01 0.16 0.00 -0.04 -0.06 0.03 0.01 0.07 -0.02 11 6 0.04 -0.08 -0.02 -0.01 0.02 0.02 0.02 -0.02 -0.02 12 1 -0.27 -0.13 0.06 0.07 0.05 -0.03 -0.10 -0.05 0.03 13 1 -0.15 0.06 0.10 0.02 -0.06 -0.03 -0.07 0.05 0.05 14 1 0.14 0.22 -0.03 -0.05 -0.06 -0.03 0.05 0.04 0.03 15 6 -0.03 -0.07 0.05 -0.09 0.02 0.06 -0.08 0.03 -0.08 16 1 -0.03 -0.24 -0.26 0.17 -0.11 -0.06 0.21 0.02 0.07 17 1 -0.01 0.21 -0.01 0.13 0.30 0.27 0.09 -0.12 0.20 18 1 0.12 0.13 -0.07 0.12 -0.01 -0.19 -0.04 -0.36 -0.26 19 8 -0.01 -0.03 0.03 -0.02 -0.01 0.04 -0.02 0.01 -0.05 20 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 21 1 0.00 -0.05 -0.02 0.00 -0.06 -0.02 0.00 0.10 0.09 31 32 33 A A A Frequencies -- 1309.6663 1334.9008 1390.9432 Red. masses -- 1.6078 1.5078 1.2302 Frc consts -- 1.6248 1.5831 1.4024 IR Inten -- 11.1645 4.6608 3.5218 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.01 -0.11 -0.13 0.03 0.04 -0.08 0.01 0.01 2 6 -0.02 -0.05 -0.01 -0.01 0.01 0.03 0.02 0.00 0.00 3 1 0.00 0.06 0.15 -0.10 0.02 -0.01 -0.09 0.03 -0.01 4 1 0.05 0.19 0.01 -0.02 -0.03 0.02 -0.04 -0.02 0.05 5 6 0.06 0.16 0.06 0.08 -0.05 -0.12 0.01 -0.01 -0.03 6 6 -0.07 -0.01 -0.01 -0.12 0.06 -0.01 -0.04 -0.01 0.00 7 1 0.65 -0.15 0.19 0.59 -0.12 0.15 -0.01 0.08 0.15 8 1 -0.46 0.11 -0.08 0.48 -0.19 0.20 0.18 -0.12 0.11 9 6 0.06 -0.05 -0.03 -0.03 -0.03 0.03 0.07 0.02 -0.04 10 1 -0.15 -0.12 0.06 0.24 0.07 -0.12 -0.29 -0.11 0.15 11 6 -0.03 0.03 0.02 0.00 -0.02 0.00 0.04 0.08 -0.02 12 1 0.11 0.03 0.00 0.05 0.03 -0.05 -0.17 -0.21 0.30 13 1 0.07 -0.08 -0.07 0.08 0.09 0.01 -0.36 -0.33 -0.06 14 1 -0.07 -0.08 -0.02 0.05 0.12 -0.02 -0.14 -0.45 0.19 15 6 -0.01 -0.03 0.00 -0.03 -0.01 0.01 -0.01 -0.02 -0.01 16 1 0.00 -0.12 -0.14 0.10 0.02 0.10 0.03 0.05 0.13 17 1 -0.06 -0.02 -0.08 0.07 0.16 0.12 0.06 0.12 0.05 18 1 0.06 -0.06 -0.11 0.05 0.14 -0.02 0.01 0.14 0.04 19 8 -0.01 -0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 0.00 20 8 0.00 -0.01 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 21 1 0.00 -0.04 -0.01 0.00 -0.14 -0.10 0.00 0.15 0.10 34 35 36 A A A Frequencies -- 1400.5958 1407.9578 1419.1890 Red. masses -- 1.1574 1.3485 1.3840 Frc consts -- 1.3377 1.5750 1.6424 IR Inten -- 60.9975 7.6197 24.6247 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.00 -0.01 0.38 0.09 -0.14 0.28 0.06 -0.10 2 6 -0.02 0.01 0.01 -0.09 0.03 0.07 -0.06 0.02 0.04 3 1 0.05 -0.05 -0.04 0.31 -0.27 -0.19 0.23 -0.19 -0.12 4 1 0.04 -0.05 -0.07 0.22 -0.04 -0.32 0.16 -0.03 -0.23 5 6 0.00 -0.02 0.01 0.03 -0.02 -0.05 0.01 -0.01 -0.01 6 6 -0.01 -0.01 0.00 -0.01 0.01 0.01 -0.03 -0.02 0.00 7 1 -0.09 0.06 0.05 0.08 -0.03 -0.02 -0.14 0.12 0.14 8 1 0.09 -0.05 0.04 0.05 -0.01 0.02 0.10 -0.10 0.08 9 6 0.04 0.03 -0.02 -0.03 -0.02 0.01 0.10 0.05 -0.05 10 1 -0.17 -0.05 0.09 0.12 0.03 -0.05 -0.38 -0.12 0.18 11 6 -0.01 0.01 0.01 0.03 0.03 -0.02 -0.06 -0.05 0.05 12 1 -0.04 -0.07 0.10 -0.05 -0.07 0.08 0.08 0.16 -0.18 13 1 0.01 -0.12 -0.06 -0.16 -0.06 0.01 0.29 0.12 -0.01 14 1 -0.04 -0.05 -0.06 0.00 -0.11 0.11 -0.03 0.14 -0.20 15 6 0.00 0.03 0.02 0.00 0.06 0.06 -0.01 -0.04 -0.03 16 1 0.03 -0.06 -0.13 0.03 -0.15 -0.28 0.04 0.10 0.24 17 1 -0.07 -0.14 -0.04 -0.16 -0.21 -0.11 0.11 0.19 0.08 18 1 0.01 -0.12 -0.05 0.07 -0.23 -0.15 0.00 0.23 0.06 19 8 0.05 0.03 0.00 -0.02 -0.01 0.01 -0.01 0.00 0.00 20 8 -0.04 0.02 0.02 0.01 0.00 -0.01 0.01 0.00 0.00 21 1 -0.01 -0.75 -0.48 0.00 0.23 0.15 0.00 0.13 0.08 37 38 39 A A A Frequencies -- 1425.4939 1478.0770 1482.2006 Red. masses -- 1.3697 1.1245 1.0694 Frc consts -- 1.6399 1.4475 1.3842 IR Inten -- 0.9845 0.5418 4.0785 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.02 -0.07 0.06 0.14 -0.17 0.09 0.11 -0.13 2 6 -0.06 0.00 0.02 0.02 0.00 0.01 0.02 0.00 0.01 3 1 0.27 -0.12 0.00 -0.18 -0.09 -0.25 -0.17 -0.08 -0.21 4 1 0.16 0.09 -0.20 -0.14 -0.10 0.15 -0.11 -0.12 0.10 5 6 0.01 0.02 0.04 -0.01 0.01 0.02 -0.01 0.01 0.01 6 6 0.04 0.00 0.00 0.05 0.00 -0.06 -0.01 -0.01 0.01 7 1 0.03 -0.05 -0.09 0.00 0.28 0.34 -0.02 -0.05 -0.06 8 1 -0.21 0.09 -0.07 -0.28 -0.25 0.32 0.02 0.06 -0.08 9 6 -0.08 -0.03 0.03 -0.04 -0.02 0.02 0.02 0.01 -0.02 10 1 0.28 0.09 -0.14 0.10 0.04 -0.05 -0.06 -0.02 0.03 11 6 0.04 0.03 -0.03 0.03 0.01 0.01 -0.04 -0.02 -0.03 12 1 -0.06 -0.10 0.12 -0.23 0.06 -0.04 0.51 -0.09 0.03 13 1 -0.17 -0.08 0.00 0.08 0.08 0.01 -0.20 -0.07 0.02 14 1 0.02 -0.07 0.11 -0.05 -0.11 -0.18 0.15 0.28 0.44 15 6 -0.02 -0.08 -0.07 -0.02 0.00 0.00 -0.02 0.00 -0.01 16 1 0.05 0.15 0.36 0.32 -0.08 0.03 0.31 -0.07 0.03 17 1 0.19 0.25 0.15 -0.06 -0.22 -0.01 -0.02 -0.21 0.06 18 1 -0.04 0.34 0.14 0.11 0.21 -0.08 0.07 0.22 -0.02 19 8 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.24 -0.15 0.00 0.01 0.00 0.00 -0.01 -0.02 40 41 42 A A A Frequencies -- 1488.6398 1494.0909 1498.5053 Red. masses -- 1.0736 1.0489 1.0582 Frc consts -- 1.4018 1.3795 1.4000 IR Inten -- 9.5231 4.1082 3.3336 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.12 0.14 -0.31 0.22 -0.21 -0.22 -0.19 0.24 2 6 -0.01 0.00 -0.01 0.00 -0.04 0.01 -0.01 -0.01 -0.03 3 1 0.09 0.08 0.16 0.25 -0.11 0.01 0.28 0.16 0.40 4 1 0.07 0.02 -0.09 0.08 0.47 0.11 0.21 0.23 -0.17 5 6 0.00 -0.01 -0.01 0.00 -0.01 -0.02 -0.04 -0.01 -0.02 6 6 0.03 0.00 -0.05 0.01 0.00 -0.02 0.01 0.00 0.00 7 1 -0.03 0.28 0.34 -0.02 0.09 0.11 -0.04 0.01 0.00 8 1 -0.19 -0.26 0.32 -0.03 -0.10 0.11 0.03 -0.01 0.02 9 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 10 1 0.01 0.01 -0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 11 6 -0.01 -0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.28 0.01 -0.06 0.08 0.00 -0.01 0.00 0.02 -0.02 13 1 -0.19 0.06 0.09 -0.04 0.01 0.01 0.00 0.02 0.01 14 1 0.10 0.12 0.34 0.02 0.04 0.08 0.00 -0.01 0.01 15 6 0.02 -0.01 0.02 0.01 0.03 -0.02 -0.03 0.01 0.02 16 1 -0.27 0.10 0.06 -0.04 -0.09 -0.23 0.45 -0.09 0.05 17 1 -0.07 0.26 -0.19 0.20 -0.16 0.33 -0.13 -0.29 -0.06 18 1 0.06 -0.18 -0.11 -0.29 -0.07 0.32 0.20 0.30 -0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.03 -0.04 0.00 0.00 -0.01 0.00 0.03 0.02 43 44 45 A A A Frequencies -- 1502.3797 1519.2173 2975.3416 Red. masses -- 1.0480 1.0562 1.0511 Frc consts -- 1.3937 1.4363 5.4826 IR Inten -- 4.3659 9.1863 23.6981 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.03 -0.03 -0.26 0.29 -0.30 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 -0.03 0.01 0.00 0.00 0.00 3 1 -0.02 -0.02 -0.04 0.15 -0.17 -0.15 0.00 0.00 0.00 4 1 -0.01 -0.01 0.02 -0.02 0.39 0.21 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 0.00 0.00 6 6 -0.01 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 0.02 -0.07 -0.07 -0.05 -0.05 -0.10 0.00 -0.01 0.01 8 1 0.03 0.07 -0.07 0.09 0.05 -0.07 0.00 0.01 0.01 9 6 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.09 -0.05 0.02 -0.01 0.00 0.01 0.00 0.01 0.00 11 6 0.03 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.04 -0.05 12 1 -0.18 0.35 -0.38 -0.01 -0.01 0.02 -0.02 -0.23 -0.24 13 1 -0.30 0.48 0.34 0.02 -0.02 -0.01 0.28 -0.37 0.79 14 1 -0.06 -0.34 0.29 0.00 0.00 -0.02 -0.20 0.08 0.02 15 6 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 16 1 0.03 -0.01 0.00 -0.04 0.12 0.23 0.00 0.00 0.00 17 1 0.01 -0.02 0.02 -0.21 0.19 -0.35 0.00 0.00 0.00 18 1 0.00 0.02 0.01 0.27 -0.03 -0.32 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 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 -0.11 -0.06 0.00 -0.03 -0.02 -0.01 0.00 0.00 46 47 48 A A A Frequencies -- 3037.2539 3038.5689 3056.6080 Red. masses -- 1.0596 1.0855 1.0353 Frc consts -- 5.7593 5.9051 5.6991 IR Inten -- 17.5659 23.8339 16.1767 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.04 -0.03 0.00 0.00 0.00 -0.07 -0.29 -0.24 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.02 3 1 0.02 0.05 -0.03 0.00 0.01 0.00 0.14 0.41 -0.26 4 1 0.03 -0.01 0.03 0.00 0.00 0.00 0.34 -0.12 0.30 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.18 -0.47 0.31 -0.02 -0.04 0.03 0.00 0.00 0.00 8 1 0.08 0.62 0.49 0.00 0.05 0.04 0.00 -0.04 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 11 6 0.00 0.00 0.01 -0.03 -0.03 -0.07 0.00 0.00 0.00 12 1 0.00 -0.05 -0.04 0.04 0.66 0.60 0.00 0.00 0.00 13 1 -0.01 0.02 -0.04 0.11 -0.16 0.30 0.00 0.00 0.00 14 1 -0.01 0.01 0.00 0.23 -0.10 -0.06 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.02 16 1 0.01 0.03 -0.02 0.00 0.00 0.00 -0.09 -0.31 0.18 17 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.28 -0.05 -0.18 18 1 0.02 -0.01 0.02 0.00 0.00 0.00 -0.26 0.09 -0.21 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 -- 3059.9702 3084.9667 3111.8520 Red. masses -- 1.0359 1.1016 1.0950 Frc consts -- 5.7147 6.1770 6.2476 IR Inten -- 16.0297 16.2874 22.7309 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.22 0.19 -0.01 -0.04 -0.04 0.00 0.00 0.00 2 6 0.03 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 3 1 -0.10 -0.30 0.19 0.00 -0.01 0.01 0.00 0.00 0.00 4 1 -0.26 0.09 -0.23 0.04 -0.01 0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 -0.01 -0.02 -0.09 0.01 0.00 0.00 0.00 7 1 -0.01 -0.01 0.01 0.24 0.62 -0.43 0.00 0.00 0.00 8 1 0.01 0.08 0.07 0.06 0.45 0.37 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 0.00 0.00 0.00 0.01 -0.07 -0.02 -0.02 0.09 0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.05 0.02 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.21 -0.20 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.09 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.87 -0.33 -0.13 15 6 0.01 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.11 -0.40 0.23 0.00 -0.01 0.01 0.00 0.00 0.00 17 1 0.37 -0.07 -0.24 -0.03 0.01 0.02 0.00 0.00 0.00 18 1 -0.34 0.11 -0.27 0.02 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3132.0713 3139.0768 3141.8221 Red. masses -- 1.1025 1.1020 1.1030 Frc consts -- 6.3723 6.3979 6.4147 IR Inten -- 7.8061 25.3545 19.1757 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.08 0.09 0.01 0.03 0.03 0.02 0.07 0.06 2 6 0.02 -0.06 0.05 0.01 -0.02 0.02 0.00 -0.01 0.00 3 1 0.20 0.54 -0.35 0.07 0.20 -0.13 0.03 0.10 -0.06 4 1 -0.46 0.15 -0.39 -0.16 0.05 -0.13 -0.05 0.01 -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 0.03 -0.02 0.01 0.04 -0.03 0.00 0.00 0.00 8 1 0.00 0.01 0.01 0.00 0.02 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 -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 0.01 0.00 0.00 15 6 0.00 0.02 -0.02 -0.03 -0.05 0.07 0.09 -0.03 0.01 16 1 -0.07 -0.23 0.13 0.17 0.63 -0.36 0.03 0.04 -0.02 17 1 -0.06 0.02 0.03 0.39 -0.09 -0.25 -0.54 0.10 0.37 18 1 0.18 -0.05 0.14 -0.25 0.07 -0.19 -0.54 0.17 -0.44 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 -- 3147.6208 3189.8557 3816.8901 Red. masses -- 1.1021 1.0885 1.0683 Frc consts -- 6.4332 6.5255 9.1702 IR Inten -- 15.6836 20.6125 34.0886 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.65 0.54 0.00 0.01 0.01 0.00 0.00 0.00 2 6 -0.04 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.06 0.18 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.33 -0.13 0.28 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.01 0.02 -0.01 0.02 0.04 -0.03 0.00 0.00 0.00 8 1 0.00 0.02 0.01 0.00 0.04 0.03 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.02 -0.08 -0.02 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 -0.19 0.93 0.27 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.03 0.03 0.00 0.00 0.01 13 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 14 1 0.00 0.00 0.00 -0.08 0.03 0.01 0.00 0.00 0.00 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.04 -0.01 -0.03 -0.03 0.00 0.02 0.00 0.00 0.00 18 1 0.05 -0.02 0.04 -0.01 0.00 -0.01 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 -0.08 0.05 ------------------- - 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 -- 702.111321086.695031359.28047 X 0.99843 0.05361 -0.01640 Y -0.05284 0.99764 0.04390 Z 0.01871 -0.04296 0.99890 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12336 0.07970 0.06372 Rotational constants (GHZ): 2.57045 1.66076 1.32772 Zero-point vibrational energy 479578.1 (Joules/Mol) 114.62191 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.83 155.05 237.46 259.77 290.62 (Kelvin) 330.79 348.27 397.20 413.59 483.04 519.88 545.77 604.10 632.95 780.66 824.74 1093.95 1237.45 1276.27 1327.25 1360.72 1388.20 1430.00 1460.00 1482.13 1554.94 1673.83 1732.49 1742.57 1801.53 1884.32 1920.62 2001.25 2015.14 2025.73 2041.89 2050.97 2126.62 2132.55 2141.82 2149.66 2156.01 2161.59 2185.81 4280.85 4369.93 4371.82 4397.77 4402.61 4438.57 4477.26 4506.35 4516.43 4520.38 4528.72 4589.49 5491.65 Zero-point correction= 0.182662 (Hartree/Particle) Thermal correction to Energy= 0.193317 Thermal correction to Enthalpy= 0.194262 Thermal correction to Gibbs Free Energy= 0.147158 Sum of electronic and zero-point Energies= -386.613741 Sum of electronic and thermal Energies= -386.603085 Sum of electronic and thermal Enthalpies= -386.602141 Sum of electronic and thermal Free Energies= -386.649244 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.308 38.814 99.137 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.188 Rotational 0.889 2.981 28.430 Vibrational 119.531 32.853 29.141 Vibration 1 0.597 1.973 4.401 Vibration 2 0.606 1.943 3.309 Vibration 3 0.623 1.885 2.491 Vibration 4 0.629 1.866 2.323 Vibration 5 0.639 1.837 2.115 Vibration 6 0.652 1.795 1.880 Vibration 7 0.658 1.776 1.788 Vibration 8 0.678 1.718 1.558 Vibration 9 0.685 1.697 1.489 Vibration 10 0.717 1.604 1.232 Vibration 11 0.736 1.552 1.116 Vibration 12 0.749 1.514 1.042 Vibration 13 0.783 1.427 0.892 Vibration 14 0.800 1.383 0.827 Vibration 15 0.898 1.156 0.560 Vibration 16 0.929 1.089 0.498 Q Log10(Q) Ln(Q) Total Bot 0.205129D-67 -67.687972 -155.857316 Total V=0 0.213978D+17 16.330370 37.602066 Vib (Bot) 0.564932D-81 -81.248004 -187.080442 Vib (Bot) 1 0.334406D+01 0.524275 1.207187 Vib (Bot) 2 0.190139D+01 0.279071 0.642585 Vib (Bot) 3 0.122299D+01 0.087422 0.201296 Vib (Bot) 4 0.111224D+01 0.046198 0.106374 Vib (Bot) 5 0.986393D+00 -0.005950 -0.013700 Vib (Bot) 6 0.856708D+00 -0.067167 -0.154658 Vib (Bot) 7 0.809277D+00 -0.091903 -0.211615 Vib (Bot) 8 0.697868D+00 -0.156227 -0.359725 Vib (Bot) 9 0.666165D+00 -0.176418 -0.406217 Vib (Bot) 10 0.554569D+00 -0.256045 -0.589565 Vib (Bot) 11 0.506807D+00 -0.295158 -0.679626 Vib (Bot) 12 0.476872D+00 -0.321598 -0.740506 Vib (Bot) 13 0.418243D+00 -0.378571 -0.871692 Vib (Bot) 14 0.392984D+00 -0.405625 -0.933985 Vib (Bot) 15 0.291285D+00 -0.535682 -1.233454 Vib (Bot) 16 0.267637D+00 -0.572453 -1.318122 Vib (V=0) 0.589302D+03 2.770338 6.378940 Vib (V=0) 1 0.388124D+01 0.588970 1.356154 Vib (V=0) 2 0.246603D+01 0.391999 0.902610 Vib (V=0) 3 0.182125D+01 0.260369 0.599522 Vib (V=0) 4 0.171946D+01 0.235391 0.542008 Vib (V=0) 5 0.160588D+01 0.205713 0.473672 Vib (V=0) 6 0.149194D+01 0.173752 0.400079 Vib (V=0) 7 0.145128D+01 0.161750 0.372444 Vib (V=0) 8 0.135850D+01 0.133059 0.306380 Vib (V=0) 9 0.133293D+01 0.124808 0.287381 Vib (V=0) 10 0.124669D+01 0.095759 0.220492 Vib (V=0) 11 0.121194D+01 0.083480 0.192219 Vib (V=0) 12 0.119095D+01 0.075892 0.174749 Vib (V=0) 13 0.115186D+01 0.061401 0.141382 Vib (V=0) 14 0.113595D+01 0.055361 0.127472 Vib (V=0) 15 0.107866D+01 0.032884 0.075719 Vib (V=0) 16 0.106712D+01 0.028215 0.064967 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.498016D+08 7.697244 17.723558 Rotational 0.364551D+06 5.561758 12.806421 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000004667 0.000002990 0.000007601 2 6 0.000004436 0.000005163 0.000002231 3 1 -0.000001996 -0.000004409 0.000001423 4 1 0.000000735 0.000004773 -0.000003884 5 6 0.000009224 0.000010519 -0.000007172 6 6 -0.000010866 -0.000000368 -0.000003299 7 1 -0.000001907 -0.000000994 0.000005102 8 1 -0.000001287 0.000004591 -0.000000330 9 6 0.000007647 0.000001224 0.000002291 10 1 -0.000005464 -0.000007019 -0.000003359 11 6 0.000004783 -0.000004512 -0.000005227 12 1 -0.000002175 0.000005430 -0.000001696 13 1 -0.000002451 0.000003303 0.000000693 14 1 0.000002739 -0.000003262 0.000004534 15 6 -0.000012594 -0.000009591 0.000000781 16 1 0.000004316 -0.000005130 0.000001867 17 1 0.000003714 0.000000092 -0.000001618 18 1 -0.000002075 0.000000911 0.000000080 19 8 0.000003184 -0.000004904 -0.000000113 20 8 -0.000007673 -0.000002643 -0.000001574 21 1 0.000012376 0.000003838 0.000001670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012594 RMS 0.000004956 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011651 RMS 0.000003675 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 --- 0.00103 0.00166 0.00280 0.00380 0.00503 Eigenvalues --- 0.00703 0.00945 0.01768 0.04041 0.04322 Eigenvalues --- 0.04412 0.04481 0.04520 0.04538 0.04652 Eigenvalues --- 0.05699 0.05968 0.06697 0.07192 0.07849 Eigenvalues --- 0.10602 0.11580 0.11797 0.12183 0.12558 Eigenvalues --- 0.13056 0.13418 0.13964 0.14289 0.14388 Eigenvalues --- 0.14990 0.17919 0.18184 0.18813 0.19125 Eigenvalues --- 0.20978 0.25110 0.26928 0.28975 0.30752 Eigenvalues --- 0.31239 0.32320 0.32880 0.33191 0.33582 Eigenvalues --- 0.33924 0.34142 0.34273 0.34309 0.34421 Eigenvalues --- 0.34625 0.34876 0.34969 0.35477 0.36044 Eigenvalues --- 0.44449 0.52240 Angle between quadratic step and forces= 74.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00058566 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05650 0.00001 0.00000 0.00002 0.00002 2.05651 R2 2.06025 0.00001 0.00000 0.00002 0.00002 2.06027 R3 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 R4 2.87715 0.00001 0.00000 0.00003 0.00003 2.87718 R5 2.92923 -0.00001 0.00000 -0.00003 -0.00003 2.92920 R6 2.87555 0.00001 0.00000 0.00005 0.00005 2.87560 R7 2.71415 0.00000 0.00000 -0.00003 -0.00003 2.71412 R8 2.06444 0.00000 0.00000 0.00002 0.00002 2.06446 R9 2.06697 0.00000 0.00000 0.00000 0.00000 2.06697 R10 2.80602 0.00001 0.00000 0.00002 0.00002 2.80604 R11 2.04457 0.00001 0.00000 0.00003 0.00003 2.04460 R12 2.80556 0.00001 0.00000 0.00001 0.00001 2.80557 R13 2.06950 0.00000 0.00000 0.00000 0.00000 2.06950 R14 2.07773 0.00000 0.00000 0.00001 0.00001 2.07774 R15 2.05918 0.00000 0.00000 0.00001 0.00001 2.05919 R16 2.05939 0.00000 0.00000 0.00001 0.00001 2.05939 R17 2.05802 0.00000 0.00000 0.00002 0.00002 2.05804 R18 2.05819 0.00000 0.00000 0.00000 0.00000 2.05819 R19 2.69033 0.00000 0.00000 0.00000 0.00000 2.69034 R20 1.81957 0.00001 0.00000 0.00002 0.00002 1.81960 A1 1.89404 0.00000 0.00000 -0.00002 -0.00002 1.89402 A2 1.89517 0.00000 0.00000 -0.00001 -0.00001 1.89515 A3 1.93503 0.00001 0.00000 0.00015 0.00015 1.93518 A4 1.89561 0.00000 0.00000 0.00000 0.00000 1.89561 A5 1.92166 0.00000 0.00000 -0.00006 -0.00006 1.92160 A6 1.92153 -0.00001 0.00000 -0.00006 -0.00006 1.92147 A7 1.92520 0.00000 0.00000 -0.00001 -0.00001 1.92519 A8 1.94019 0.00000 0.00000 -0.00005 -0.00005 1.94014 A9 1.92497 0.00000 0.00000 0.00007 0.00007 1.92504 A10 1.94700 0.00000 0.00000 0.00001 0.00001 1.94701 A11 1.93886 0.00000 0.00000 -0.00005 -0.00005 1.93882 A12 1.78373 0.00000 0.00000 0.00003 0.00003 1.78376 A13 1.85865 0.00000 0.00000 0.00003 0.00003 1.85868 A14 1.87026 0.00000 0.00000 -0.00001 -0.00001 1.87024 A15 2.01896 0.00000 0.00000 -0.00005 -0.00005 2.01891 A16 1.86351 0.00000 0.00000 0.00000 0.00000 1.86351 A17 1.92303 0.00000 0.00000 0.00005 0.00005 1.92308 A18 1.92209 0.00000 0.00000 -0.00001 -0.00001 1.92207 A19 2.07473 0.00000 0.00000 -0.00006 -0.00006 2.07467 A20 2.12606 0.00000 0.00000 -0.00003 -0.00003 2.12603 A21 2.06772 0.00000 0.00000 -0.00001 -0.00001 2.06771 A22 1.94131 0.00000 0.00000 0.00000 0.00000 1.94130 A23 1.94649 0.00000 0.00000 0.00000 0.00000 1.94649 A24 1.95596 0.00000 0.00000 0.00000 0.00000 1.95596 A25 1.87133 -0.00001 0.00000 -0.00005 -0.00005 1.87128 A26 1.87973 0.00000 0.00000 0.00001 0.00001 1.87974 A27 1.86467 0.00000 0.00000 0.00004 0.00004 1.86471 A28 1.91287 0.00000 0.00000 0.00002 0.00002 1.91289 A29 1.93585 0.00000 0.00000 -0.00006 -0.00006 1.93579 A30 1.92619 0.00000 0.00000 0.00003 0.00003 1.92622 A31 1.89502 0.00000 0.00000 -0.00004 -0.00004 1.89498 A32 1.89573 0.00000 0.00000 0.00005 0.00005 1.89579 A33 1.89742 0.00000 0.00000 -0.00001 -0.00001 1.89742 A34 1.92103 0.00000 0.00000 -0.00003 -0.00003 1.92100 A35 1.76879 0.00001 0.00000 0.00003 0.00003 1.76883 D1 1.00786 0.00000 0.00000 -0.00109 -0.00109 1.00676 D2 -3.10612 0.00000 0.00000 -0.00112 -0.00112 -3.10724 D3 -1.14036 0.00000 0.00000 -0.00107 -0.00107 -1.14143 D4 -1.08831 0.00000 0.00000 -0.00113 -0.00113 -1.08944 D5 1.08090 0.00000 0.00000 -0.00116 -0.00116 1.07974 D6 3.04665 0.00000 0.00000 -0.00111 -0.00111 3.04555 D7 3.10535 0.00000 0.00000 -0.00106 -0.00106 3.10430 D8 -1.00862 0.00000 0.00000 -0.00108 -0.00108 -1.00970 D9 0.95714 0.00000 0.00000 -0.00103 -0.00103 0.95610 D10 1.01222 0.00000 0.00000 -0.00012 -0.00012 1.01210 D11 -0.97704 0.00000 0.00000 -0.00012 -0.00012 -0.97717 D12 -3.12786 0.00000 0.00000 -0.00006 -0.00006 -3.12792 D13 -1.15307 0.00000 0.00000 -0.00006 -0.00006 -1.15313 D14 3.14085 0.00000 0.00000 -0.00006 -0.00006 3.14079 D15 0.99003 0.00000 0.00000 0.00000 0.00000 0.99004 D16 -3.13087 0.00000 0.00000 -0.00007 -0.00007 -3.13094 D17 1.16305 0.00000 0.00000 -0.00008 -0.00008 1.16297 D18 -0.98777 0.00000 0.00000 -0.00001 -0.00001 -0.98778 D19 -1.10925 0.00000 0.00000 -0.00106 -0.00106 -1.11031 D20 3.08172 0.00000 0.00000 -0.00099 -0.00099 3.08074 D21 0.97780 0.00000 0.00000 -0.00096 -0.00096 0.97684 D22 1.04757 0.00000 0.00000 -0.00110 -0.00110 1.04647 D23 -1.04464 0.00000 0.00000 -0.00103 -0.00103 -1.04567 D24 3.13462 0.00000 0.00000 -0.00100 -0.00100 3.13362 D25 3.12040 -0.00001 0.00000 -0.00113 -0.00113 3.11927 D26 1.02819 0.00000 0.00000 -0.00106 -0.00106 1.02713 D27 -1.07573 0.00000 0.00000 -0.00103 -0.00103 -1.07676 D28 1.04012 0.00000 0.00000 -0.00022 -0.00022 1.03990 D29 -1.10011 0.00000 0.00000 -0.00022 -0.00022 -1.10033 D30 3.10450 0.00000 0.00000 -0.00023 -0.00023 3.10427 D31 -1.52581 0.00000 0.00000 0.00107 0.00107 -1.52475 D32 1.42972 0.00000 0.00000 0.00042 0.00042 1.43014 D33 0.58287 0.00000 0.00000 0.00112 0.00112 0.58399 D34 -2.74478 0.00000 0.00000 0.00047 0.00047 -2.74431 D35 2.63406 0.00000 0.00000 0.00114 0.00114 2.63520 D36 -0.69359 0.00000 0.00000 0.00049 0.00049 -0.69310 D37 0.72995 0.00000 0.00000 -0.00074 -0.00074 0.72921 D38 -1.35824 0.00000 0.00000 -0.00067 -0.00067 -1.35891 D39 2.83528 0.00000 0.00000 -0.00073 -0.00073 2.83455 D40 -2.59699 0.00000 0.00000 -0.00139 -0.00139 -2.59838 D41 1.59802 0.00000 0.00000 -0.00133 -0.00133 1.59669 D42 -0.49165 0.00000 0.00000 -0.00138 -0.00138 -0.49303 D43 1.86086 0.00000 0.00000 -0.00006 -0.00006 1.86080 Item Value Threshold Converged? 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000157,-0.00001238,-0.00000384,-0.00000167\\\@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 5 days 13 hours 48 minutes 32.0 seconds. File lengths (MBytes): RWF= 1037 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Jul 6 06:27:09 2018.