Entering Gaussian System, Link 0=/kemi/kmacke/programs/G09D/g09/g09 Initial command: /kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/5848272/Gau-11653.inp" -scrdir="/scratch/5848272/" Entering Link 1 = /kemi/kmacke/programs/G09D/g09/l1.exe PID= 11658. 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 30-Mar-2017 ****************************************** %mem=56gb %nprocshared=28 Will use up to 28 processors via shared memory. %chk=aug-cc-pVTZ-Camilla-VTZ-new-new.chk ------------------------------- # int=ultrafine mp2/aug-cc-pvtz ------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=9,16=1,25=1,30=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=1/1; 9/16=-3/6; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ----- Title ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 -1.54125 0. -0.00989 O 0 -0.59719 0.00001 -1.08567 H 0 0.28778 0. -0.68037 O 0 1.93075 0. 0.18064 C 0 2.68639 1.17132 -0.08395 H 0 2.04132 2.02198 0.11794 H 0 3.56645 1.21595 0.56304 H 0 3.00806 1.19831 -1.12877 C 0 2.68643 -1.17131 -0.0839 H 0 3.5665 -1.21588 0.56309 H 0 2.04139 -2.02198 0.11803 H 0 3.00809 -1.19834 -1.12872 C 0 -2.90941 0.00002 -0.66715 H 0 -3.01994 -0.88427 -1.29426 H 0 -3.69781 0.00001 0.08582 H 0 -3.01993 0.88433 -1.29423 C 0 -1.34963 1.25132 0.84048 H 0 -2.08385 1.29359 1.64645 H 0 -0.3527 1.25128 1.28531 H 0 -1.45727 2.14068 0.21958 C 0 -1.34964 -1.25136 0.84044 H 0 -1.45729 -2.14069 0.2195 H 0 -0.35271 -1.25134 1.28526 H 0 -2.08387 -1.29365 1.6464 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541253 -0.000002 -0.009893 2 8 0 -0.597189 0.000012 -1.085667 3 1 0 0.287780 -0.000004 -0.680372 4 8 0 1.930745 0.000000 0.180640 5 6 0 2.686393 1.171323 -0.083954 6 1 0 2.041321 2.021978 0.117937 7 1 0 3.566454 1.215951 0.563043 8 1 0 3.008061 1.198307 -1.128769 9 6 0 2.686430 -1.171311 -0.083902 10 1 0 3.566496 -1.215880 0.563093 11 1 0 2.041386 -2.021977 0.118034 12 1 0 3.008094 -1.198335 -1.128717 13 6 0 -2.909410 0.000017 -0.667147 14 1 0 -3.019941 -0.884271 -1.294255 15 1 0 -3.697810 0.000011 0.085818 16 1 0 -3.019928 0.884326 -1.294228 17 6 0 -1.349629 1.251319 0.840483 18 1 0 -2.083852 1.293593 1.646449 19 1 0 -0.352700 1.251277 1.285306 20 1 0 -1.457268 2.140677 0.219578 21 6 0 -1.349643 -1.251356 0.840437 22 1 0 -1.457292 -2.140689 0.219498 23 1 0 -0.352713 -1.251343 1.285259 24 1 0 -2.083866 -1.293651 1.646401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431274 0.000000 3 H 1.948051 0.973362 0.000000 4 O 3.477222 2.827363 1.854906 0.000000 5 C 4.387537 3.627301 2.735154 1.418806 0.000000 6 H 4.115772 3.535356 2.792958 2.025970 1.086504 7 H 5.281616 4.640331 3.711379 2.073720 1.093208 8 H 4.835709 3.799421 3.006150 2.076319 1.093543 9 C 4.387567 3.627352 2.735189 1.418806 2.342634 10 H 5.281645 4.640375 3.711407 2.073720 2.625260 11 H 4.115829 3.535451 2.793020 2.025969 3.264046 12 H 4.835734 3.799468 3.006180 2.076320 2.609655 13 C 1.517839 2.349793 3.197217 4.913842 5.746745 14 H 2.148962 2.587507 3.478476 5.240853 6.184864 15 H 2.158680 3.314548 4.058568 5.629354 6.492984 16 H 2.148961 2.587503 3.478475 5.240843 5.840311 17 C 1.525013 2.417021 2.561234 3.572401 4.141311 18 H 2.170546 3.368676 3.565407 4.465307 5.075873 19 H 2.157753 2.692016 2.416570 2.828445 3.334269 20 H 2.154580 2.650631 2.904758 4.007823 4.266346 21 C 1.525012 2.417020 2.561229 3.572418 4.797235 22 H 2.154579 2.650629 2.904750 4.007849 5.313345 23 H 2.157754 2.692016 2.416565 2.828467 4.120706 24 H 2.170545 3.368675 3.565403 4.465321 5.641418 6 7 8 9 10 6 H 0.000000 7 H 1.781524 0.000000 8 H 1.779690 1.781668 0.000000 9 C 3.264046 2.625262 2.609652 0.000000 10 H 3.606667 2.431831 3.000424 1.093209 0.000000 11 H 4.043955 3.606666 3.585974 1.086505 1.781525 12 H 3.585974 3.000432 2.396642 1.093543 1.781668 13 C 5.405037 6.702886 6.055201 5.746791 6.702929 14 H 6.004743 7.158288 6.379759 5.840378 6.851340 15 H 6.084982 7.380771 6.919526 6.493021 7.380808 16 H 5.376309 6.851267 6.038428 6.184905 7.158316 17 C 3.551694 4.924032 4.782282 4.797228 5.507477 18 H 4.459142 5.753760 5.799870 5.641406 6.276747 19 H 2.772736 3.985308 4.138270 4.120676 4.687062 20 H 3.502077 5.119655 4.758704 5.313341 6.051668 21 C 4.768161 5.507500 5.372914 4.141340 4.924084 22 H 5.438603 6.051701 5.736383 4.266401 5.119744 23 H 4.220032 4.687111 4.808650 3.334276 3.985346 24 H 5.508790 6.276773 6.311826 5.075888 5.753798 11 12 13 14 15 11 H 0.000000 12 H 1.779691 0.000000 13 C 5.405123 6.055241 0.000000 14 H 5.376427 6.038480 1.089700 0.000000 15 H 6.085051 6.919558 1.090198 1.773714 0.000000 16 H 6.004830 6.379806 1.089701 1.768597 1.773715 17 C 4.768163 5.372923 2.504321 3.450767 2.765727 18 H 5.508779 6.311827 2.776259 3.777181 2.591097 19 H 4.219996 4.808642 3.451737 4.281224 3.767519 20 H 5.438619 5.736406 2.734488 3.726117 3.101672 21 C 3.551732 4.782285 2.504320 2.735243 2.765729 22 H 3.502162 4.758717 2.734485 2.512351 3.101675 23 H 2.772724 4.138250 3.451737 3.728638 3.767522 24 H 4.459156 5.799864 2.776257 3.113083 2.591099 16 17 18 19 20 16 H 0.000000 17 C 2.735247 0.000000 18 H 3.113088 1.091078 0.000000 19 H 3.728640 1.091666 1.768927 0.000000 20 H 2.512356 1.089985 1.773730 1.773944 0.000000 21 C 3.450766 2.502675 2.768661 2.730380 3.450063 22 H 3.726112 3.450063 3.771347 3.723104 4.281366 23 H 4.281223 2.730382 3.099032 2.502620 3.723106 24 H 3.777181 2.768660 2.587244 3.099030 3.771347 21 22 23 24 21 C 0.000000 22 H 1.089985 0.000000 23 H 1.091667 1.773944 0.000000 24 H 1.091078 1.773731 1.768927 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.541253 0.000002 -0.009893 2 8 0 0.597189 -0.000012 -1.085667 3 1 0 -0.287780 0.000004 -0.680372 4 8 0 -1.930745 0.000000 0.180640 5 6 0 -2.686393 -1.171323 -0.083954 6 1 0 -2.041321 -2.021978 0.117937 7 1 0 -3.566454 -1.215951 0.563043 8 1 0 -3.008061 -1.198307 -1.128769 9 6 0 -2.686430 1.171311 -0.083902 10 1 0 -3.566496 1.215880 0.563093 11 1 0 -2.041386 2.021977 0.118034 12 1 0 -3.008094 1.198335 -1.128717 13 6 0 2.909410 -0.000017 -0.667147 14 1 0 3.019941 0.884271 -1.294255 15 1 0 3.697810 -0.000011 0.085818 16 1 0 3.019928 -0.884326 -1.294228 17 6 0 1.349629 -1.251319 0.840483 18 1 0 2.083852 -1.293593 1.646449 19 1 0 0.352700 -1.251277 1.285306 20 1 0 1.457268 -2.140677 0.219578 21 6 0 1.349643 1.251356 0.840437 22 1 0 1.457292 2.140689 0.219498 23 1 0 0.352713 1.251343 1.285259 24 1 0 2.083866 1.293651 1.646401 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1642557 0.8898869 0.8256083 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.9581390332 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -386.380007968 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0012 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 736 NBasis= 736 NAE= 34 NBE= 34 NFC= 8 NFV= 0 NROrb= 728 NOA= 26 NOB= 26 NVA= 702 NVB= 702 **** Warning!!: The largest alpha MO coefficient is 0.15604996D+03 Fully direct method using O(OVN) memory. JobTyp=1 Pass 1: I= 1 to 26 NPSUse= 28 ParTrn=T ParDer=T DoDerP=F. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5474648394D-01 E2= -0.1817791694D+00 alpha-beta T2 = 0.3403368255D+00 E2= -0.1227622540D+01 beta-beta T2 = 0.5474648394D-01 E2= -0.1817791694D+00 ANorm= 0.1204088781D+01 E2 = -0.1591180879D+01 EUMP2 = -0.38797118884774D+03 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 1-A. Alpha occ. eigenvalues -- -20.57910 -20.51945 -11.28270 -11.28268 -11.26485 Alpha occ. eigenvalues -- -11.19890 -11.19888 -11.19458 -1.39341 -1.32988 Alpha occ. eigenvalues -- -1.05036 -0.98364 -0.92646 -0.92615 -0.89278 Alpha occ. eigenvalues -- -0.75294 -0.68295 -0.67151 -0.65444 -0.64434 Alpha occ. eigenvalues -- -0.60709 -0.60523 -0.56611 -0.56175 -0.54523 Alpha occ. eigenvalues -- -0.53836 -0.52005 -0.50311 -0.50276 -0.49161 Alpha occ. eigenvalues -- -0.48628 -0.45093 -0.43752 -0.41049 Alpha virt. eigenvalues -- 0.02634 0.03622 0.03727 0.03956 0.04865 Alpha virt. eigenvalues -- 0.04918 0.05096 0.05615 0.06138 0.06952 Alpha virt. eigenvalues -- 0.07116 0.07210 0.08037 0.08252 0.08759 Alpha virt. eigenvalues -- 0.09775 0.11686 0.11995 0.12407 0.12678 Alpha virt. eigenvalues -- 0.13119 0.13154 0.13894 0.13923 0.14675 Alpha virt. eigenvalues -- 0.14732 0.14764 0.15092 0.15346 0.15587 Alpha virt. eigenvalues -- 0.17142 0.17199 0.18065 0.18069 0.18317 Alpha virt. eigenvalues -- 0.19188 0.19279 0.19601 0.21319 0.21466 Alpha virt. eigenvalues -- 0.21748 0.22312 0.23820 0.24461 0.24820 Alpha virt. eigenvalues -- 0.25601 0.26600 0.27448 0.27678 0.27994 Alpha virt. eigenvalues -- 0.28144 0.29697 0.30809 0.30993 0.30996 Alpha virt. eigenvalues -- 0.31614 0.32779 0.33398 0.33667 0.33897 Alpha virt. eigenvalues -- 0.33999 0.34781 0.35341 0.35479 0.36028 Alpha virt. eigenvalues -- 0.36295 0.36498 0.36679 0.36694 0.36868 Alpha virt. eigenvalues -- 0.37149 0.38138 0.38377 0.38506 0.38723 Alpha virt. eigenvalues -- 0.39285 0.39763 0.40450 0.40497 0.41118 Alpha virt. eigenvalues -- 0.41362 0.41864 0.42165 0.43018 0.43141 Alpha virt. eigenvalues -- 0.43528 0.44220 0.44252 0.45477 0.45853 Alpha virt. eigenvalues -- 0.46031 0.46403 0.46704 0.46906 0.47315 Alpha virt. eigenvalues -- 0.47735 0.48104 0.48285 0.49067 0.49155 Alpha virt. eigenvalues -- 0.49602 0.49817 0.49894 0.50152 0.51204 Alpha virt. eigenvalues -- 0.51354 0.52543 0.52595 0.52819 0.53049 Alpha virt. eigenvalues -- 0.54360 0.54711 0.55119 0.55307 0.55934 Alpha virt. eigenvalues -- 0.56431 0.56468 0.56875 0.57704 0.58474 Alpha virt. eigenvalues -- 0.58862 0.59171 0.59551 0.59893 0.60181 Alpha virt. eigenvalues -- 0.61427 0.62088 0.62394 0.62421 0.63439 Alpha virt. eigenvalues -- 0.64081 0.64611 0.65614 0.66094 0.66630 Alpha virt. eigenvalues -- 0.67357 0.67852 0.67985 0.69114 0.69270 Alpha virt. eigenvalues -- 0.70107 0.70324 0.73173 0.73620 0.74223 Alpha virt. eigenvalues -- 0.75069 0.75364 0.76809 0.77869 0.78196 Alpha virt. eigenvalues -- 0.78860 0.79132 0.79779 0.80412 0.80791 Alpha virt. eigenvalues -- 0.82378 0.82754 0.83088 0.84052 0.84120 Alpha virt. eigenvalues -- 0.85123 0.85368 0.85743 0.86207 0.86754 Alpha virt. eigenvalues -- 0.87371 0.88198 0.88604 0.88958 0.89922 Alpha virt. eigenvalues -- 0.90287 0.90873 0.90938 0.91868 0.92006 Alpha virt. eigenvalues -- 0.92474 0.93538 0.93901 0.94314 0.95004 Alpha virt. eigenvalues -- 0.95008 0.96230 0.96356 0.96795 0.98107 Alpha virt. eigenvalues -- 0.98285 0.98609 0.99845 1.00599 1.00825 Alpha virt. eigenvalues -- 1.00934 1.01748 1.02259 1.02689 1.03525 Alpha virt. eigenvalues -- 1.03661 1.04196 1.04291 1.05956 1.06186 Alpha virt. eigenvalues -- 1.06621 1.07926 1.08885 1.09104 1.09154 Alpha virt. eigenvalues -- 1.09419 1.10092 1.10436 1.10806 1.11566 Alpha virt. eigenvalues -- 1.12362 1.13178 1.13723 1.14641 1.14708 Alpha virt. eigenvalues -- 1.15475 1.15545 1.15815 1.18122 1.18169 Alpha virt. eigenvalues -- 1.18932 1.19157 1.19795 1.19953 1.20738 Alpha virt. eigenvalues -- 1.21088 1.21839 1.22893 1.23751 1.23773 Alpha virt. eigenvalues -- 1.24618 1.24958 1.25660 1.26260 1.26679 Alpha virt. eigenvalues -- 1.26697 1.28097 1.28562 1.29242 1.30157 Alpha virt. eigenvalues -- 1.30845 1.31292 1.32494 1.32623 1.33450 Alpha virt. eigenvalues -- 1.34723 1.34839 1.36443 1.37021 1.37309 Alpha virt. eigenvalues -- 1.37653 1.38366 1.38738 1.40007 1.41543 Alpha virt. eigenvalues -- 1.42456 1.42510 1.45363 1.45585 1.46109 Alpha virt. eigenvalues -- 1.46911 1.47448 1.47834 1.47837 1.47883 Alpha virt. eigenvalues -- 1.49276 1.50155 1.51959 1.52187 1.53003 Alpha virt. eigenvalues -- 1.53195 1.53869 1.54509 1.55314 1.55473 Alpha virt. eigenvalues -- 1.58475 1.59038 1.59338 1.59535 1.59904 Alpha virt. eigenvalues -- 1.61183 1.61204 1.61985 1.62371 1.63342 Alpha virt. eigenvalues -- 1.63720 1.64531 1.65449 1.65502 1.66445 Alpha virt. eigenvalues -- 1.66747 1.67527 1.68082 1.69706 1.70129 Alpha virt. eigenvalues -- 1.70251 1.70792 1.71290 1.72250 1.73123 Alpha virt. eigenvalues -- 1.73336 1.73732 1.74192 1.74685 1.76087 Alpha virt. eigenvalues -- 1.76505 1.76898 1.78066 1.78433 1.79031 Alpha virt. eigenvalues -- 1.79462 1.80206 1.80283 1.80951 1.81463 Alpha virt. eigenvalues -- 1.81782 1.82531 1.83876 1.84079 1.85267 Alpha virt. eigenvalues -- 1.87323 1.88277 1.90215 1.90540 1.91122 Alpha virt. eigenvalues -- 1.92629 1.92751 1.93760 1.94261 1.94773 Alpha virt. eigenvalues -- 1.94903 1.95486 1.96356 1.97128 1.97805 Alpha virt. eigenvalues -- 1.98123 1.98461 1.99580 2.00643 2.01084 Alpha virt. eigenvalues -- 2.01562 2.03056 2.06386 2.06985 2.08241 Alpha virt. eigenvalues -- 2.09175 2.09621 2.10477 2.11043 2.12160 Alpha virt. eigenvalues -- 2.12323 2.14419 2.15014 2.16088 2.16182 Alpha virt. eigenvalues -- 2.17548 2.18455 2.20355 2.20531 2.22450 Alpha virt. eigenvalues -- 2.22803 2.23147 2.23633 2.24535 2.24973 Alpha virt. eigenvalues -- 2.26818 2.27522 2.28048 2.28237 2.28965 Alpha virt. eigenvalues -- 2.30976 2.31397 2.32859 2.33120 2.33196 Alpha virt. eigenvalues -- 2.35062 2.36928 2.37478 2.37733 2.40194 Alpha virt. eigenvalues -- 2.40335 2.41762 2.42965 2.43253 2.46932 Alpha virt. eigenvalues -- 2.47006 2.48179 2.49106 2.51527 2.53124 Alpha virt. eigenvalues -- 2.53277 2.57188 2.57767 2.59549 2.62644 Alpha virt. eigenvalues -- 2.63944 2.66030 2.68376 2.71031 2.72900 Alpha virt. eigenvalues -- 2.75989 2.76638 2.76798 2.79396 2.80923 Alpha virt. eigenvalues -- 2.85937 2.89055 2.89362 2.90563 2.93657 Alpha virt. eigenvalues -- 2.94750 2.97105 2.98555 2.99863 3.04966 Alpha virt. eigenvalues -- 3.05988 3.08260 3.10132 3.14053 3.17324 Alpha virt. eigenvalues -- 3.18505 3.21946 3.24859 3.25568 3.26604 Alpha virt. eigenvalues -- 3.30016 3.31042 3.33148 3.35260 3.36288 Alpha virt. eigenvalues -- 3.37452 3.41272 3.42104 3.44584 3.46683 Alpha virt. eigenvalues -- 3.49797 3.50651 3.51020 3.52871 3.55376 Alpha virt. eigenvalues -- 3.55645 3.56147 3.56565 3.59858 3.60583 Alpha virt. eigenvalues -- 3.62692 3.63629 3.64426 3.64470 3.65465 Alpha virt. eigenvalues -- 3.68944 3.69406 3.70891 3.71656 3.72387 Alpha virt. eigenvalues -- 3.74790 3.75403 3.77754 3.77988 3.78744 Alpha virt. eigenvalues -- 3.79388 3.80518 3.80852 3.82008 3.82803 Alpha virt. eigenvalues -- 3.83087 3.83579 3.83956 3.85356 3.86072 Alpha virt. eigenvalues -- 3.86538 3.87260 3.88004 3.89019 3.90426 Alpha virt. eigenvalues -- 3.91034 3.93195 3.93382 3.94362 3.95811 Alpha virt. eigenvalues -- 3.96804 3.97921 3.98481 4.01102 4.01453 Alpha virt. eigenvalues -- 4.03157 4.03345 4.03708 4.04022 4.04725 Alpha virt. eigenvalues -- 4.05507 4.06723 4.07302 4.07542 4.10835 Alpha virt. eigenvalues -- 4.11209 4.13458 4.13832 4.15349 4.15660 Alpha virt. eigenvalues -- 4.16768 4.18411 4.20462 4.20692 4.21339 Alpha virt. eigenvalues -- 4.21395 4.22668 4.23154 4.23312 4.24411 Alpha virt. eigenvalues -- 4.26209 4.26468 4.27949 4.29477 4.29576 Alpha virt. eigenvalues -- 4.29730 4.31650 4.32680 4.33766 4.33978 Alpha virt. eigenvalues -- 4.34166 4.36750 4.38415 4.38912 4.40281 Alpha virt. eigenvalues -- 4.41263 4.42003 4.45118 4.45420 4.45758 Alpha virt. eigenvalues -- 4.47461 4.49215 4.50988 4.52447 4.54893 Alpha virt. eigenvalues -- 4.55218 4.55795 4.59110 4.60709 4.61621 Alpha virt. eigenvalues -- 4.62587 4.64485 4.64936 4.66069 4.67528 Alpha virt. eigenvalues -- 4.68489 4.69051 4.72163 4.72624 4.72792 Alpha virt. eigenvalues -- 4.74203 4.75916 4.78652 4.79640 4.81723 Alpha virt. eigenvalues -- 4.82004 4.83039 4.84539 4.85684 4.85893 Alpha virt. eigenvalues -- 4.87019 4.88496 4.89998 4.91146 4.92191 Alpha virt. eigenvalues -- 4.92872 4.94200 4.95164 4.95805 4.98063 Alpha virt. eigenvalues -- 4.99505 5.00407 5.02123 5.03870 5.04291 Alpha virt. eigenvalues -- 5.04348 5.06613 5.07046 5.08562 5.09587 Alpha virt. eigenvalues -- 5.10379 5.10680 5.13656 5.14573 5.15883 Alpha virt. eigenvalues -- 5.16966 5.18661 5.21812 5.23618 5.24333 Alpha virt. eigenvalues -- 5.26985 5.27638 5.28478 5.31905 5.32197 Alpha virt. eigenvalues -- 5.34801 5.35281 5.35883 5.37817 5.38341 Alpha virt. eigenvalues -- 5.38867 5.40541 5.41414 5.41475 5.43668 Alpha virt. eigenvalues -- 5.44874 5.47129 5.49447 5.50275 5.50595 Alpha virt. eigenvalues -- 5.51801 5.55117 5.56779 5.57619 5.58817 Alpha virt. eigenvalues -- 5.60333 5.63258 5.64288 5.64987 5.65314 Alpha virt. eigenvalues -- 5.66873 5.68254 5.69882 5.70543 5.73099 Alpha virt. eigenvalues -- 5.74905 5.77395 5.77538 5.79314 5.82828 Alpha virt. eigenvalues -- 5.83189 5.87260 5.90479 5.91913 5.92178 Alpha virt. eigenvalues -- 5.92700 5.96283 5.96915 6.03600 6.09932 Alpha virt. eigenvalues -- 6.10735 6.12137 6.12792 6.13085 6.15853 Alpha virt. eigenvalues -- 6.16331 6.18171 6.20539 6.21996 6.27362 Alpha virt. eigenvalues -- 6.29535 6.31740 6.37129 6.38365 6.39058 Alpha virt. eigenvalues -- 6.41814 6.44191 6.48934 6.61488 6.71015 Alpha virt. eigenvalues -- 6.73773 6.74786 6.85345 6.85480 6.88612 Alpha virt. eigenvalues -- 6.91105 6.95461 6.96652 7.00925 7.03060 Alpha virt. eigenvalues -- 7.10442 7.11640 7.15497 7.23692 7.25464 Alpha virt. eigenvalues -- 7.29434 7.40168 7.47286 7.51747 7.53588 Alpha virt. eigenvalues -- 7.59073 7.67684 7.70117 7.78384 7.85993 Alpha virt. eigenvalues -- 7.86636 7.88763 7.93771 8.05827 8.19412 Alpha virt. eigenvalues -- 8.29802 8.44488 8.44860 8.92195 16.08222 Alpha virt. eigenvalues -- 17.82116 18.17844 18.35235 18.40513 18.64539 Alpha virt. eigenvalues -- 19.02295 20.14175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.192053 -0.500012 0.073882 0.006030 0.006206 0.007959 2 O -0.500012 9.584574 -0.148634 -0.133402 0.010554 -0.003862 3 H 0.073882 -0.148634 0.667941 -0.096653 -0.008122 0.000914 4 O 0.006030 -0.133402 -0.096653 8.198682 0.152352 0.023037 5 C 0.006206 0.010554 -0.008122 0.152352 5.622336 0.310304 6 H 0.007959 -0.003862 0.000914 0.023037 0.310304 0.274164 7 H -0.000470 0.005145 0.002347 -0.020413 0.416341 0.009427 8 H 0.000817 -0.006516 -0.004207 0.007084 0.385408 0.008642 9 C 0.006207 0.010552 -0.008124 0.152348 0.018390 -0.015812 10 H -0.000469 0.005145 0.002347 -0.020417 0.008361 0.000159 11 H 0.007958 -0.003863 0.000911 0.023033 -0.015811 -0.007978 12 H 0.000817 -0.006515 -0.004207 0.007082 0.006842 0.001640 13 C -0.282705 -0.008592 -0.021636 -0.001871 0.000752 0.000287 14 H -0.047916 0.021222 -0.004015 0.000751 -0.000155 -0.000114 15 H -0.030445 -0.010338 0.000573 -0.000140 0.000212 0.000101 16 H -0.047917 0.021222 -0.004015 0.000751 0.000198 0.000204 17 C -0.056158 0.099281 0.028750 -0.020357 -0.011269 0.005560 18 H 0.033138 0.004946 -0.004244 -0.002399 -0.001302 0.001025 19 H -0.047704 0.010815 -0.013568 0.008709 0.002536 -0.009987 20 H -0.012918 -0.003372 0.014685 -0.005955 -0.000765 0.001239 21 C -0.056160 0.099284 0.028751 -0.020356 -0.002218 -0.000153 22 H -0.012915 -0.003373 0.014685 -0.005954 -0.000424 0.000166 23 H -0.047699 0.010816 -0.013564 0.008706 0.005620 0.002964 24 H 0.033135 0.004945 -0.004245 -0.002398 -0.000585 -0.000444 7 8 9 10 11 12 1 C -0.000470 0.000817 0.006207 -0.000469 0.007958 0.000817 2 O 0.005145 -0.006516 0.010552 0.005145 -0.003863 -0.006515 3 H 0.002347 -0.004207 -0.008124 0.002347 0.000911 -0.004207 4 O -0.020413 0.007084 0.152348 -0.020417 0.023033 0.007082 5 C 0.416341 0.385408 0.018390 0.008361 -0.015811 0.006842 6 H 0.009427 0.008642 -0.015812 0.000159 -0.007978 0.001640 7 H 0.285419 0.005991 0.008360 0.006872 0.000159 -0.004049 8 H 0.005991 0.262047 0.006844 -0.004049 0.001641 0.006522 9 C 0.008360 0.006844 5.622332 0.416340 0.310312 0.385409 10 H 0.006872 -0.004049 0.416340 0.285420 0.009428 0.005991 11 H 0.000159 0.001641 0.310312 0.009428 0.274162 0.008645 12 H -0.004049 0.006522 0.385409 0.005991 0.008645 0.262047 13 C 0.000229 -0.000440 0.000753 0.000229 0.000287 -0.000440 14 H -0.000027 0.000025 0.000199 0.000008 0.000204 -0.000037 15 H 0.000054 -0.000054 0.000212 0.000054 0.000101 -0.000054 16 H 0.000008 -0.000037 -0.000155 -0.000027 -0.000114 0.000025 17 C -0.000194 -0.001236 -0.002219 -0.000087 -0.000152 0.000667 18 H -0.000052 -0.000167 -0.000585 0.000015 -0.000444 0.000028 19 H -0.000560 0.001109 0.005621 -0.000434 0.002964 0.000813 20 H -0.000004 -0.000062 -0.000424 0.000023 0.000166 -0.000045 21 C -0.000087 0.000667 -0.011269 -0.000194 0.005559 -0.001236 22 H 0.000023 -0.000045 -0.000765 -0.000004 0.001239 -0.000062 23 H -0.000434 0.000813 0.002537 -0.000560 -0.009987 0.001109 24 H 0.000015 0.000028 -0.001302 -0.000052 0.001025 -0.000166 13 14 15 16 17 18 1 C -0.282705 -0.047916 -0.030445 -0.047917 -0.056158 0.033138 2 O -0.008592 0.021222 -0.010338 0.021222 0.099281 0.004946 3 H -0.021636 -0.004015 0.000573 -0.004015 0.028750 -0.004244 4 O -0.001871 0.000751 -0.000140 0.000751 -0.020357 -0.002399 5 C 0.000752 -0.000155 0.000212 0.000198 -0.011269 -0.001302 6 H 0.000287 -0.000114 0.000101 0.000204 0.005560 0.001025 7 H 0.000229 -0.000027 0.000054 0.000008 -0.000194 -0.000052 8 H -0.000440 0.000025 -0.000054 -0.000037 -0.001236 -0.000167 9 C 0.000753 0.000199 0.000212 -0.000155 -0.002219 -0.000585 10 H 0.000229 0.000008 0.000054 -0.000027 -0.000087 0.000015 11 H 0.000287 0.000204 0.000101 -0.000114 -0.000152 -0.000444 12 H -0.000440 -0.000037 -0.000054 0.000025 0.000667 0.000028 13 C 6.264459 0.439725 0.432184 0.439726 0.005543 0.001123 14 H 0.439725 0.306461 0.014522 0.031028 0.002012 0.000406 15 H 0.432184 0.014522 0.310908 0.014522 0.004467 -0.006434 16 H 0.439726 0.031028 0.014522 0.306461 -0.016405 0.001140 17 C 0.005543 0.002012 0.004467 -0.016405 6.143394 0.362535 18 H 0.001123 0.000406 -0.006434 0.001140 0.362535 0.382788 19 H 0.007188 0.000083 0.003812 -0.001828 0.339792 -0.040336 20 H -0.021157 -0.002969 -0.003600 -0.015004 0.459798 -0.000917 21 C 0.005548 -0.016405 0.004469 0.002012 -0.066416 0.032750 22 H -0.021157 -0.015004 -0.003600 -0.002969 -0.009664 0.002152 23 H 0.007188 -0.001828 0.003811 0.000083 -0.039204 -0.002492 24 H 0.001122 0.001139 -0.006434 0.000406 0.032749 -0.008256 19 20 21 22 23 24 1 C -0.047704 -0.012918 -0.056160 -0.012915 -0.047699 0.033135 2 O 0.010815 -0.003372 0.099284 -0.003373 0.010816 0.004945 3 H -0.013568 0.014685 0.028751 0.014685 -0.013564 -0.004245 4 O 0.008709 -0.005955 -0.020356 -0.005954 0.008706 -0.002398 5 C 0.002536 -0.000765 -0.002218 -0.000424 0.005620 -0.000585 6 H -0.009987 0.001239 -0.000153 0.000166 0.002964 -0.000444 7 H -0.000560 -0.000004 -0.000087 0.000023 -0.000434 0.000015 8 H 0.001109 -0.000062 0.000667 -0.000045 0.000813 0.000028 9 C 0.005621 -0.000424 -0.011269 -0.000765 0.002537 -0.001302 10 H -0.000434 0.000023 -0.000194 -0.000004 -0.000560 -0.000052 11 H 0.002964 0.000166 0.005559 0.001239 -0.009987 0.001025 12 H 0.000813 -0.000045 -0.001236 -0.000062 0.001109 -0.000166 13 C 0.007188 -0.021157 0.005548 -0.021157 0.007188 0.001122 14 H 0.000083 -0.002969 -0.016405 -0.015004 -0.001828 0.001139 15 H 0.003812 -0.003600 0.004469 -0.003600 0.003811 -0.006434 16 H -0.001828 -0.015004 0.002012 -0.002969 0.000083 0.000406 17 C 0.339792 0.459798 -0.066416 -0.009664 -0.039204 0.032749 18 H -0.040336 -0.000917 0.032750 0.002152 -0.002492 -0.008256 19 H 0.381328 0.011107 -0.039206 -0.001143 -0.015707 -0.002492 20 H 0.011107 0.329202 -0.009665 0.001275 -0.001143 0.002152 21 C -0.039206 -0.009665 6.143386 0.459794 0.339795 0.362538 22 H -0.001143 0.001275 0.459794 0.329199 0.011106 -0.000914 23 H -0.015707 -0.001143 0.339795 0.011106 0.381311 -0.040326 24 H -0.002492 0.002152 0.362538 -0.000914 -0.040326 0.382775 Mulliken charges: 1 1 C 1.775287 2 O -1.060024 3 H 0.499448 4 O -0.258250 5 C -0.905763 6 H 0.390558 7 H 0.285901 8 H 0.329174 9 C -0.905760 10 H 0.285903 11 H 0.390556 12 H 0.329174 13 C -1.248345 14 H 0.270685 15 H 0.271098 16 H 0.270685 17 C -1.261186 18 H 0.245582 19 H 0.397089 20 H 0.258355 21 C -1.261190 22 H 0.258355 23 H 0.397083 24 H 0.245584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.775287 2 O -0.560576 4 O -0.258250 5 C 0.099870 9 C 0.099874 13 C -0.435877 17 C -0.360160 21 C -0.360167 Electronic spatial extent (au): = 1565.1819 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6995 Y= 0.0000 Z= 1.2801 Tot= 2.9877 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.6405 YY= -51.2044 ZZ= -57.0380 XY= 0.0000 XZ= 2.6689 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3204 YY= -0.2434 ZZ= -6.0770 XY= 0.0000 XZ= 2.6689 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.4072 YYY= -0.0002 ZZZ= -0.2099 XYY= -10.1492 XXY= 0.0001 XXZ= -0.7052 XZZ= -6.2539 YZZ= 0.0001 YYZ= -3.0823 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1457.6145 YYYY= -374.9488 ZZZZ= -236.3567 XXXY= -0.0001 XXXZ= 2.9030 YYYX= -0.0003 YYYZ= -0.0011 ZZZX= 4.7646 ZZZY= -0.0014 XXYY= -303.4174 XXZZ= -281.3947 YYZZ= -103.9799 XXYZ= -0.0003 YYXZ= -5.9001 ZZXY= 0.0002 N-N= 4.229581390332D+02 E-N=-1.751296917032D+03 KE= 3.859336331151D+02 1\1\GINC-NODE218\SP\RMP2-FC\Aug-CC-pVTZ\C6H16O2\ROOT\30-Mar-2017\0\\# int=ultrafine mp2/aug-cc-pvtz\\Title\\0,1\C,0,-1.541253,-0.000002,-0.0 09893\O,0,-0.597189,0.000012,-1.085667\H,0,0.28778,-0.000004,-0.680372 \O,0,1.930745,0.,0.18064\C,0,2.686393,1.171323,-0.083954\H,0,2.041321, 2.021978,0.117937\H,0,3.566454,1.215951,0.563043\H,0,3.008061,1.198307 ,-1.128769\C,0,2.68643,-1.171311,-0.083902\H,0,3.566496,-1.21588,0.563 093\H,0,2.041386,-2.021977,0.118034\H,0,3.008094,-1.198335,-1.128717\C ,0,-2.90941,0.000017,-0.667147\H,0,-3.019941,-0.884271,-1.294255\H,0,- 3.69781,0.000011,0.085818\H,0,-3.019928,0.884326,-1.294228\C,0,-1.3496 29,1.251319,0.840483\H,0,-2.083852,1.293593,1.646449\H,0,-0.3527,1.251 277,1.285306\H,0,-1.457268,2.140677,0.219578\C,0,-1.349643,-1.251356,0 .840437\H,0,-1.457292,-2.140689,0.219498\H,0,-0.352713,-1.251343,1.285 259\H,0,-2.083866,-1.293651,1.646401\\Version=EM64L-G09RevD.01\State=1 -A\HF=-386.380008\MP2=-387.9711888\RMSD=3.077e-09\PG=C01 [X(C6H16O2)]\ \@ JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 0 days 7 hours 53 minutes 4.5 seconds. File lengths (MBytes): RWF= 290 Int= 0 D2E= 0 Chk= 24 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 30 11:57:17 2017.