Entering Gaussian System, Link 0=g09 Initial command: /cluster/software/VERSIONS/gaussian-g09d01/l1.exe "/work/jobs/25281440.d/Gau-31390.inp" -scrdir="/work/jobs/25281440.d/" Entering Link 1 = /cluster/software/VERSIONS/gaussian-g09d01/l1.exe PID= 31391. 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: ES64L-G09RevD.01 24-Apr-2013 15-Jan-2019 ****************************************** %chk=/usit/abel/u1/lluisas/Hydrogenation/Amide/phenolMetBu-2-tz.chk %nproc=16 Will use up to 16 processors via shared memory. %mem=48GB ---------------------------------------------------------------------- #p temperature=373.15 pressure=30 SCRF=(SMD,Solvent=TetraHydroFuran) M 06/gen scf=(maxcyc=400,XQC) int=ultrafine ---------------------------------------------------------------------- 1/38=1,112=373150,113=30000/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,25=1,30=1,70=32201,72=20,74=-54,75=-5/1,2,3; 4//1; 5/5=2,7=400,8=3,13=1,38=5,53=20/2,8; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Tue Jan 15 17:50:52 2019, MaxMem= 6442450944 cpu: 11.8 (Enter /cluster/software/VERSIONS/gaussian-g09d01/l101.exe) -------------------------------------------- Benchmark H H Intermediate PBE(0) D3 singlet -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0.81445 -2.26872 0.00442 O -0.0709 -1.88895 0.00293 C -0.00592 -0.52155 0.00247 C -1.24619 0.15852 0.00108 C 1.22846 0.16212 0.00125 C -1.20664 1.55312 -0.00167 C 1.18113 1.5625 -0.00143 C -0.01276 2.27458 -0.00267 H -2.13698 2.11739 -0.0035 H 2.10768 2.13139 -0.00305 C -2.5855 -0.59198 -0.00016 C 2.58113 -0.57233 -0.00029 C -3.77775 0.36799 -0.00064 H -3.79773 1.00967 -0.89153 H -4.70562 -0.21875 -0.00099 H -3.79829 1.00976 0.89019 C -2.7156 -1.4605 1.25906 H -1.93554 -2.22443 1.31847 H -2.65877 -0.84059 2.16463 H -3.69025 -1.96826 1.26227 C 2.74645 -1.42899 1.26735 H 2.00905 -2.23224 1.38996 H 3.73449 -1.908 1.26556 H 2.67755 -0.79899 2.16369 C 3.75993 0.40511 0.00049 H 4.69608 -0.16759 -0.00025 H 3.76849 1.04664 -0.88979 H 3.76861 1.04489 0.89207 C -2.71319 -1.45907 -1.26065 H -2.65492 -0.83801 -2.16534 H -1.9327 -2.22263 -1.31956 H -3.68764 -1.96723 -1.2663 C 2.74407 -1.42525 -1.27069 H 2.00362 -2.22534 -1.39534 H 2.67691 -0.79198 -2.16485 H 3.73068 -1.90728 -1.27073 C -0.02934 3.77536 0.00302 H -0.63623 4.1757 -0.81936 H -0.45658 4.17105 0.93418 H 0.98129 4.18721 -0.09738 NAtoms= 40 NQM= 40 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 1 16 12 12 12 12 12 12 1 1 AtmWgt= 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 0 0 0 0 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 12 12 1 1 1 12 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 1 1 1 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 12 1 1 1 12 1 1 1 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 0 1 1 1 0 1 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 12 1 1 1 12 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 1 1 1 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Jan 15 17:50:52 2019, MaxMem= 6442450944 cpu: 2.0 (Enter /cluster/software/VERSIONS/gaussian-g09d01/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.814446 -2.268724 0.004420 2 8 0 -0.070901 -1.888945 0.002929 3 6 0 -0.005922 -0.521551 0.002471 4 6 0 -1.246193 0.158524 0.001076 5 6 0 1.228463 0.162124 0.001246 6 6 0 -1.206644 1.553119 -0.001666 7 6 0 1.181126 1.562501 -0.001431 8 6 0 -0.012759 2.274580 -0.002666 9 1 0 -2.136981 2.117386 -0.003501 10 1 0 2.107683 2.131392 -0.003047 11 6 0 -2.585500 -0.591975 -0.000161 12 6 0 2.581127 -0.572325 -0.000293 13 6 0 -3.777750 0.367989 -0.000643 14 1 0 -3.797733 1.009671 -0.891533 15 1 0 -4.705621 -0.218753 -0.000988 16 1 0 -3.798289 1.009756 0.890192 17 6 0 -2.715597 -1.460500 1.259060 18 1 0 -1.935536 -2.224432 1.318465 19 1 0 -2.658772 -0.840588 2.164631 20 1 0 -3.690253 -1.968260 1.262274 21 6 0 2.746447 -1.428988 1.267350 22 1 0 2.009047 -2.232237 1.389961 23 1 0 3.734494 -1.907996 1.265561 24 1 0 2.677546 -0.798987 2.163685 25 6 0 3.759926 0.405113 0.000488 26 1 0 4.696077 -0.167590 -0.000245 27 1 0 3.768486 1.046636 -0.889794 28 1 0 3.768605 1.044886 0.892068 29 6 0 -2.713192 -1.459065 -1.260651 30 1 0 -2.654921 -0.838010 -2.165340 31 1 0 -1.932701 -2.222632 -1.319557 32 1 0 -3.687635 -1.967234 -1.266299 33 6 0 2.744074 -1.425249 -1.270688 34 1 0 2.003621 -2.225345 -1.395344 35 1 0 2.676906 -0.791981 -2.164850 36 1 0 3.730679 -1.907275 -1.270730 37 6 0 -0.029343 3.775358 0.003024 38 1 0 -0.636228 4.175697 -0.819364 39 1 0 -0.456581 4.171046 0.934182 40 1 0 0.981293 4.187207 -0.097377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.963366 0.000000 3 C 1.930187 1.368937 0.000000 4 C 3.183988 2.360814 1.414488 0.000000 5 C 2.465855 2.428010 1.411070 2.474659 0.000000 6 C 4.323347 3.624602 2.397083 1.395158 2.804393 7 C 3.848737 3.671521 2.398410 2.804110 1.401179 8 C 4.618001 4.163935 2.796144 2.449299 2.450126 9 H 5.286676 4.507706 3.391966 2.151898 3.892208 10 H 4.586234 4.572677 3.391970 3.891106 2.156632 11 C 3.790929 2.829373 2.580540 1.535250 3.887799 12 C 2.449276 2.960870 2.587549 3.896475 1.539194 13 C 5.295332 4.339873 3.875304 2.540209 5.010444 14 H 5.729119 4.805342 4.185895 2.834000 5.174750 15 H 5.888425 4.926478 4.709445 3.479940 5.946295 16 H 5.728032 4.804490 4.185092 2.833429 5.174644 17 C 3.832565 2.959028 3.130971 2.522481 4.446416 18 H 3.048127 2.306523 2.890511 2.808770 4.176315 19 H 4.332358 3.531159 3.437199 2.770302 4.560292 20 H 4.686661 3.833008 4.153837 3.476674 5.506586 21 C 2.456171 3.122142 3.162103 4.479377 2.537505 22 H 1.829789 2.523468 2.985243 4.270987 2.875901 23 H 3.201138 4.009443 4.184297 5.538652 3.487704 24 H 3.208379 3.662081 3.456706 4.581423 2.774837 25 C 3.978099 4.465192 3.878185 5.012189 2.543098 26 H 4.413824 5.068249 4.715304 5.951212 3.483254 27 H 4.529634 4.914823 4.183480 5.170048 2.833378 28 H 4.527139 4.913221 4.182363 5.169884 2.832870 29 C 3.834082 2.960259 3.131089 2.522030 4.444916 30 H 4.334894 3.533131 3.437549 2.769649 4.557964 31 H 3.049894 2.307946 2.890313 2.808072 4.174271 32 H 4.687681 3.833775 4.153888 3.476453 5.505348 33 C 2.461872 3.124292 3.162291 4.477494 2.536660 34 H 1.837215 2.524277 2.982459 4.265456 2.872515 35 H 3.217959 3.667838 3.459477 4.580983 2.774937 36 H 3.203290 4.009308 4.183714 5.536630 3.487323 37 C 6.102697 5.664455 4.296973 3.816047 3.825904 38 H 6.656849 6.146189 4.810077 4.145221 4.501027 39 H 6.629525 6.143246 4.805377 4.194581 4.447606 40 H 6.458889 6.167398 4.812168 4.604528 4.033871 6 7 8 9 10 6 C 0.000000 7 C 2.387788 0.000000 8 C 1.394944 1.390115 0.000000 9 H 1.088084 3.364184 2.130030 0.000000 10 H 3.364397 1.087266 2.125271 4.244687 0.000000 11 C 2.550034 4.339267 3.851771 2.746237 5.426113 12 C 4.343354 2.552937 3.851379 5.430939 2.744857 13 C 2.831099 5.100717 4.220219 2.398441 6.143933 14 H 2.793017 5.087921 4.088534 2.184887 6.076315 15 H 3.922037 6.150338 5.314101 3.472098 7.207239 16 H 2.794151 5.088722 4.089892 2.187573 6.077536 17 C 3.598370 5.090366 4.779969 3.837984 6.144805 18 H 4.067422 5.079032 5.067896 4.543078 6.088285 19 H 3.539965 5.021103 4.626320 3.704413 6.020846 20 H 4.490653 6.147646 5.755495 4.550532 7.212783 21 C 5.111780 3.606805 4.789841 6.167633 3.833828 22 H 5.158121 4.125707 5.132106 6.168509 4.581644 23 H 6.164416 4.491025 5.757104 7.231074 4.535696 24 H 5.030714 3.536047 4.623595 6.031716 3.688711 25 C 5.097523 2.826616 4.210471 6.140473 2.389552 26 H 6.148411 3.917665 5.304464 7.204985 3.461952 27 H 5.079096 2.783835 4.073408 6.066841 2.172851 28 H 5.080370 2.785913 4.075710 6.068628 2.177243 29 C 3.595550 5.087358 4.776502 3.834507 6.141155 30 H 3.535037 5.015996 4.620216 3.698131 6.014587 31 H 4.064516 5.075491 5.064118 4.539768 6.084030 32 H 4.488596 6.145222 5.752779 4.547890 7.209733 33 C 5.107765 3.602842 4.785054 6.162850 3.829047 34 H 5.150236 4.119134 5.123931 6.159637 4.574984 35 H 5.026014 3.530060 4.616615 6.025724 3.680152 36 H 6.161332 4.488952 5.754062 7.227254 4.533428 37 C 2.514837 2.522299 1.500880 2.681614 2.696209 38 H 2.805694 3.286424 2.161008 2.674796 3.517756 39 H 2.879574 3.219000 2.161306 2.814341 3.407937 40 H 3.425587 2.634050 2.157603 3.743876 2.346066 11 12 13 14 15 11 C 0.000000 12 C 5.166664 0.000000 13 C 1.530683 6.428025 0.000000 14 H 2.197572 6.632260 1.098108 0.000000 15 H 2.152721 7.295321 1.097821 1.768151 0.000000 16 H 2.197528 6.632714 1.098123 1.781725 1.768244 17 C 1.535219 5.516349 2.461380 3.449321 2.662678 18 H 2.196849 4.986865 3.443028 4.337199 3.665662 19 H 2.180253 5.675861 2.720511 3.749777 3.044039 20 H 2.169881 6.547741 2.657193 3.676753 2.384864 21 C 5.544081 1.538870 6.884917 7.309865 7.655499 22 H 5.072747 2.239507 6.494765 7.030923 7.146721 23 H 6.578472 2.171787 7.950924 8.360639 8.700186 24 H 5.694272 2.177952 6.907749 7.384771 7.715804 25 C 6.423287 1.531324 7.537768 7.634095 8.488504 26 H 7.293934 2.153329 8.490735 8.621203 9.401837 27 H 6.621905 2.195921 7.628685 7.566309 8.614039 28 H 6.621936 2.195856 7.629063 7.773799 8.614339 29 C 1.535248 5.514039 2.461510 2.721605 2.663625 30 H 2.180218 5.672232 2.720495 2.518438 3.045204 31 H 2.196815 4.983835 3.443117 3.756239 3.666502 32 H 2.170056 6.545679 2.657682 3.002421 2.386314 33 C 5.541926 1.538809 6.882071 6.990553 7.652825 34 H 5.066998 2.238784 6.488052 6.661446 7.140348 35 H 5.693751 2.177781 6.905933 6.840193 7.714441 36 H 6.575597 2.171997 7.947733 8.082657 8.696810 37 C 5.060390 5.071184 5.065642 4.759204 6.149839 38 H 5.215501 5.793614 5.003809 4.474823 6.044906 39 H 5.300157 5.709683 5.134910 4.948820 6.180552 40 H 5.964230 5.022155 6.102809 5.793661 7.194634 16 17 18 19 20 16 H 0.000000 17 C 2.722214 0.000000 18 H 3.756759 1.093442 0.000000 19 H 2.519219 1.098899 1.775976 0.000000 20 H 3.003114 1.098993 1.774208 1.774780 0.000000 21 C 6.994519 5.462141 4.749348 5.510691 6.459253 22 H 6.669741 4.789047 3.945239 4.932072 5.706839 23 H 8.086841 6.465599 5.679099 6.543817 7.424992 24 H 6.843228 5.508352 4.901716 5.336480 6.536712 25 C 7.634381 6.855429 6.410137 6.887305 7.920238 26 H 8.621675 7.628262 7.067382 7.696325 8.669885 27 H 7.773403 7.276444 6.936293 7.362117 8.327892 28 H 7.566976 6.961072 6.588435 6.818035 8.052991 29 C 3.449440 2.519713 2.800424 3.481096 2.753013 30 H 3.749374 3.481047 3.817928 4.329973 3.754719 31 H 4.337250 2.800542 2.638024 3.817956 3.133615 32 H 3.677658 2.753012 3.133210 3.754886 2.528575 33 C 7.307610 6.017381 5.407509 6.429152 6.936233 34 H 7.025077 5.468260 4.783484 6.027345 6.288818 35 H 7.382932 6.422551 5.954832 6.871407 7.325949 36 H 8.358470 6.939303 6.237829 7.332436 7.841560 37 C 4.758211 6.017291 6.431286 5.735277 6.926552 38 H 4.790031 6.356913 6.871693 6.177218 7.169972 39 H 4.600294 6.076431 6.575494 5.610715 6.946608 40 H 5.823735 6.885021 7.184818 6.606472 7.846131 21 22 23 24 25 21 C 0.000000 22 H 1.097270 0.000000 23 H 1.098039 1.760050 0.000000 24 H 1.097755 1.760609 1.775857 0.000000 25 C 2.448674 3.457142 2.636575 2.702004 0.000000 26 H 2.645558 3.662727 2.357100 3.025842 1.097437 27 H 3.438975 4.363934 3.657398 3.730980 1.097373 28 H 2.702905 3.752796 2.976604 2.491443 1.097406 29 C 6.016590 5.470199 6.939448 6.420423 6.853239 30 H 6.427083 6.027987 7.330796 6.868565 6.883780 31 H 5.405218 4.783195 6.236901 5.950976 6.407306 32 H 6.935885 6.291115 7.842310 7.324283 7.918267 33 C 2.538042 2.875856 2.765237 3.491640 2.449095 34 H 2.876789 2.785319 3.190148 3.892989 3.457205 35 H 3.491506 3.893206 3.759216 4.328541 2.700862 36 H 2.763932 3.185733 2.536294 3.759335 2.638937 37 C 6.032309 6.493830 6.932603 5.737625 5.071205 38 H 6.870907 7.276003 7.775696 6.680356 5.849413 39 H 6.459936 6.876706 7.391189 6.002971 5.730006 40 H 6.043169 6.669161 6.825629 5.731650 4.694104 26 27 28 29 30 26 H 0.000000 27 H 1.768069 0.000000 28 H 1.768198 1.781863 0.000000 29 C 7.625864 6.959039 7.274453 0.000000 30 H 7.692481 6.814621 7.358990 1.098894 0.000000 31 H 7.064310 6.586072 6.933459 1.093467 1.775987 32 H 8.667655 8.051019 8.326279 1.099003 1.774801 33 C 2.646894 2.702724 3.439294 5.457380 5.504035 34 H 3.664693 3.751825 4.363695 4.780549 4.921342 35 H 3.025298 2.489544 3.729696 5.505973 5.332026 36 H 2.360642 2.978612 3.659834 6.459448 6.536019 37 C 6.154384 4.760940 4.761332 6.016569 5.733989 38 H 6.925935 5.403470 5.668645 6.021549 5.569922 39 H 6.800500 5.562375 5.256125 6.450406 6.287319 40 H 5.724798 4.273120 4.315355 6.847103 6.538450 31 32 33 34 35 31 H 0.000000 32 H 1.774220 0.000000 33 C 4.744516 6.454506 0.000000 34 H 3.937052 5.698567 1.097253 0.000000 35 H 4.899975 6.534217 1.097755 1.760677 0.000000 36 H 5.672363 7.418558 1.098061 1.760519 1.775885 37 C 6.430231 6.926157 6.029967 6.488206 5.734461 38 H 6.547492 6.873604 6.557494 6.947942 6.120867 39 H 6.938111 7.277383 6.813528 7.238308 6.637347 40 H 7.146406 7.812964 5.998643 6.621986 5.651713 36 37 38 39 40 36 H 0.000000 37 C 6.931993 0.000000 38 H 7.501744 1.097681 0.000000 39 H 7.703296 1.098252 1.762730 0.000000 40 H 6.788121 1.095940 1.771376 1.769705 0.000000 Stoichiometry C15H24O Framework group C1[X(C15H24O)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.814446 -2.268724 0.004420 2 8 0 -0.070901 -1.888945 0.002929 3 6 0 -0.005922 -0.521551 0.002471 4 6 0 -1.246193 0.158524 0.001076 5 6 0 1.228463 0.162124 0.001246 6 6 0 -1.206644 1.553119 -0.001666 7 6 0 1.181126 1.562501 -0.001431 8 6 0 -0.012759 2.274580 -0.002666 9 1 0 -2.136981 2.117386 -0.003501 10 1 0 2.107683 2.131392 -0.003047 11 6 0 -2.585500 -0.591975 -0.000161 12 6 0 2.581127 -0.572325 -0.000293 13 6 0 -3.777750 0.367989 -0.000643 14 1 0 -3.797733 1.009671 -0.891533 15 1 0 -4.705621 -0.218753 -0.000988 16 1 0 -3.798289 1.009756 0.890192 17 6 0 -2.715597 -1.460500 1.259060 18 1 0 -1.935536 -2.224432 1.318465 19 1 0 -2.658772 -0.840588 2.164631 20 1 0 -3.690253 -1.968260 1.262274 21 6 0 2.746447 -1.428988 1.267350 22 1 0 2.009047 -2.232237 1.389961 23 1 0 3.734494 -1.907996 1.265561 24 1 0 2.677546 -0.798987 2.163685 25 6 0 3.759926 0.405113 0.000488 26 1 0 4.696077 -0.167590 -0.000245 27 1 0 3.768486 1.046636 -0.889794 28 1 0 3.768605 1.044886 0.892068 29 6 0 -2.713192 -1.459065 -1.260651 30 1 0 -2.654921 -0.838010 -2.165340 31 1 0 -1.932701 -2.222632 -1.319557 32 1 0 -3.687635 -1.967234 -1.266299 33 6 0 2.744074 -1.425249 -1.270688 34 1 0 2.003621 -2.225345 -1.395344 35 1 0 2.676906 -0.791981 -2.164850 36 1 0 3.730679 -1.907275 -1.270730 37 6 0 -0.029343 3.775358 0.003024 38 1 0 -0.636228 4.175697 -0.819364 39 1 0 -0.456581 4.171046 0.934182 40 1 0 0.981293 4.187207 -0.097377 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7350497 0.4018843 0.2944222 Leave Link 202 at Tue Jan 15 17:50:52 2019, MaxMem= 6442450944 cpu: 0.1 (Enter /cluster/software/VERSIONS/gaussian-g09d01/l301.exe) General basis read from cards: (5D, 7F) Centers: 3 4 5 6 7 8 11 12 13 17 Centers: 21 25 29 33 37 1 9 10 14 15 Centers: 16 18 19 20 22 23 24 26 27 28 Centers: 30 31 32 34 35 36 38 39 40 2 6-311+G** ****** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 512 symmetry adapted cartesian basis functions of A symmetry. There are 496 symmetry adapted basis functions of A symmetry. 496 basis functions, 768 primitive gaussians, 512 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1181.5918330566 Hartrees. IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 40 NActive= 40 NUniq= 40 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 40 GePol: Total number of spheres = 40 GePol: Number of exposed spheres = 39 ( 97.50%) GePol: Number of points = 2547 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.20D-11 GePol: Maximum weight of points = 0.17992 GePol: Number of points with low weight = 156 GePol: Fraction of low-weight points (<1% of avg) = 6.12% GePol: Cavity surface area = 280.034 Ang**2 GePol: Cavity volume = 268.673 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0051997284 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1181.5866333282 Hartrees. Leave Link 301 at Tue Jan 15 17:50:52 2019, MaxMem= 6442450944 cpu: 2.3 (Enter /cluster/software/VERSIONS/gaussian-g09d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 496 RedAO= T EigKep= 1.08D-06 NBF= 496 NBsUse= 492 1.00D-06 EigRej= 9.72D-07 NBFU= 492 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 512 512 512 512 512 MxSgAt= 40 MxSgA2= 40. Leave Link 302 at Tue Jan 15 17:50:53 2019, MaxMem= 6442450944 cpu: 12.5 (Enter /cluster/software/VERSIONS/gaussian-g09d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jan 15 17:50:53 2019, MaxMem= 6442450944 cpu: 1.4 (Enter /cluster/software/VERSIONS/gaussian-g09d01/l401.exe) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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. Harris En= -660.989767186724 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Tue Jan 15 17:50:57 2019, MaxMem= 6442450944 cpu: 53.9 (Enter /cluster/software/VERSIONS/gaussian-g09d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 817014 IEndB= 817014 NGot= 6442450944 MDV= 6441913227 LenX= 6441913227 LenY= 6441650571 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 19461627. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2542. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 2081 803. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2542. Iteration 1 A^-1*A deviation from orthogonality is 6.56D-13 for 1933 1858. E= -660.455336108686 DIIS: error= 3.98D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -660.455336108686 IErMin= 1 ErrMin= 3.98D-02 ErrMax= 3.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-01 BMatP= 4.92D-01 IDIUse=3 WtCom= 6.02D-01 WtEn= 3.98D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.241 Goal= None Shift= 0.000 GapD= 0.241 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.62D-02 MaxDP=1.22D+00 OVMax= 1.81D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 7.96D-03 CP: 9.64D-01 E= -660.687721306312 Delta-E= -0.232385197626 Rises=F Damp=T DIIS: error= 5.36D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -660.687721306312 IErMin= 2 ErrMin= 5.36D-03 ErrMax= 5.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-02 BMatP= 4.92D-01 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.36D-02 Coeff-Com: 0.543D-01 0.946D+00 Coeff-En: 0.953D-01 0.905D+00 Coeff: 0.565D-01 0.943D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.24D-02 MaxDP=9.50D-01 DE=-2.32D-01 OVMax= 1.11D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.15D-02 CP: 8.55D-01 8.11D-01 E= -660.961193795293 Delta-E= -0.273472488981 Rises=F Damp=F DIIS: error= 4.09D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -660.961193795293 IErMin= 3 ErrMin= 4.09D-03 ErrMax= 4.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-03 BMatP= 1.74D-02 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.09D-02 Coeff-Com: 0.974D-03 0.327D+00 0.672D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.934D-03 0.314D+00 0.685D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.75D-03 MaxDP=5.58D-01 DE=-2.73D-01 OVMax= 3.74D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.75D-03 CP: 7.82D-01 8.15D-01 8.84D-01 E= -660.964703050598 Delta-E= -0.003509255304 Rises=F Damp=F DIIS: error= 2.66D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -660.964703050598 IErMin= 4 ErrMin= 2.66D-03 ErrMax= 2.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-03 BMatP= 5.60D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.66D-02 Coeff-Com: -0.348D-02 0.650D-01 0.385D+00 0.554D+00 Coeff-En: 0.000D+00 0.000D+00 0.272D+00 0.728D+00 Coeff: -0.339D-02 0.633D-01 0.382D+00 0.558D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.45D-04 MaxDP=8.73D-02 DE=-3.51D-03 OVMax= 1.73D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 4.20D-04 CP: 7.77D-01 8.12D-01 8.62D-01 9.16D-01 E= -660.966612558051 Delta-E= -0.001909507453 Rises=F Damp=F DIIS: error= 5.57D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -660.966612558051 IErMin= 5 ErrMin= 5.57D-04 ErrMax= 5.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-05 BMatP= 2.04D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.57D-03 Coeff-Com: -0.789D-03 0.136D-01 0.124D+00 0.226D+00 0.637D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.785D-03 0.135D-01 0.124D+00 0.225D+00 0.639D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.78D-04 MaxDP=2.71D-02 DE=-1.91D-03 OVMax= 4.42D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.27D-04 CP: 7.80D-01 8.07D-01 8.60D-01 9.07D-01 1.02D+00 E= -660.966653540201 Delta-E= -0.000040982150 Rises=F Damp=F DIIS: error= 3.21D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -660.966653540201 IErMin= 6 ErrMin= 3.21D-04 ErrMax= 3.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-05 BMatP= 5.57D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.21D-03 Coeff-Com: 0.229D-03-0.148D-02 0.148D-01 0.475D-01 0.388D+00 0.551D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.258D+00 0.742D+00 Coeff: 0.228D-03-0.148D-02 0.148D-01 0.473D-01 0.387D+00 0.552D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.84D-05 MaxDP=6.04D-03 DE=-4.10D-05 OVMax= 1.68D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.73D-05 CP: 7.79D-01 8.07D-01 8.60D-01 9.07D-01 1.05D+00 CP: 9.00D-01 E= -660.966672800505 Delta-E= -0.000019260303 Rises=F Damp=F DIIS: error= 2.64D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -660.966672800505 IErMin= 7 ErrMin= 2.64D-05 ErrMax= 2.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-07 BMatP= 1.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-03-0.993D-03-0.268D-02 0.412D-03 0.879D-01 0.172D+00 Coeff-Com: 0.743D+00 Coeff: 0.123D-03-0.993D-03-0.268D-02 0.412D-03 0.879D-01 0.172D+00 Coeff: 0.743D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.91D-05 MaxDP=1.84D-03 DE=-1.93D-05 OVMax= 1.80D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.00D-06 CP: 7.80D-01 8.06D-01 8.61D-01 9.03D-01 1.04D+00 CP: 9.19D-01 1.23D+00 E= -660.966673036958 Delta-E= -0.000000236454 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -660.966673036958 IErMin= 8 ErrMin= 1.43D-05 ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 3.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-04-0.348D-03-0.310D-02-0.606D-02-0.605D-02 0.131D-01 Coeff-Com: 0.378D+00 0.624D+00 Coeff: 0.171D-04-0.348D-03-0.310D-02-0.606D-02-0.605D-02 0.131D-01 Coeff: 0.378D+00 0.624D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.87D-06 MaxDP=4.79D-04 DE=-2.36D-07 OVMax= 1.05D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.62D-06 CP: 7.80D-01 8.06D-01 8.61D-01 9.01D-01 1.05D+00 CP: 9.24D-01 1.30D+00 1.21D+00 E= -660.966673130565 Delta-E= -0.000000093607 Rises=F Damp=F DIIS: error= 3.47D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -660.966673130565 IErMin= 9 ErrMin= 3.47D-06 ErrMax= 3.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-09 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.366D-05-0.530D-04-0.649D-03-0.183D-02-0.705D-02-0.808D-02 Coeff-Com: 0.492D-01 0.203D+00 0.765D+00 Coeff: -0.366D-05-0.530D-04-0.649D-03-0.183D-02-0.705D-02-0.808D-02 Coeff: 0.492D-01 0.203D+00 0.765D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=2.25D-04 DE=-9.36D-08 OVMax= 3.15D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.53D-07 CP: 7.80D-01 8.06D-01 8.61D-01 9.01D-01 1.05D+00 CP: 9.26D-01 1.31D+00 1.21D+00 1.03D+00 E= -660.966673133433 Delta-E= -0.000000002867 Rises=F Damp=F DIIS: error= 2.47D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -660.966673133433 IErMin=10 ErrMin= 2.47D-06 ErrMax= 2.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 4.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-05 0.632D-05-0.194D-04-0.439D-03-0.370D-02-0.667D-02 Coeff-Com: -0.160D-01 0.521D-01 0.443D+00 0.532D+00 Coeff: -0.478D-05 0.632D-05-0.194D-04-0.439D-03-0.370D-02-0.667D-02 Coeff: -0.160D-01 0.521D-01 0.443D+00 0.532D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.23D-07 MaxDP=7.21D-05 DE=-2.87D-09 OVMax= 1.35D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.84D-07 CP: 7.80D-01 8.06D-01 8.61D-01 9.01D-01 1.05D+00 CP: 9.27D-01 1.32D+00 1.21D+00 1.05D+00 1.00D+00 E= -660.966673134942 Delta-E= -0.000000001510 Rises=F Damp=F DIIS: error= 6.53D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -660.966673134942 IErMin=11 ErrMin= 6.53D-07 ErrMax= 6.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-11 BMatP= 1.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.857D-07 0.714D-05 0.694D-04 0.184D-04-0.510D-03-0.140D-02 Coeff-Com: -0.111D-01 0.148D-02 0.742D-01 0.195D+00 0.743D+00 Coeff: -0.857D-07 0.714D-05 0.694D-04 0.184D-04-0.510D-03-0.140D-02 Coeff: -0.111D-01 0.148D-02 0.742D-01 0.195D+00 0.743D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=1.92D-05 DE=-1.51D-09 OVMax= 5.85D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 7.80D-01 8.06D-01 8.61D-01 9.01D-01 1.05D+00 CP: 9.27D-01 1.32D+00 1.21D+00 1.05D+00 1.10D+00 CP: 1.13D+00 E= -660.966673135050 Delta-E= -0.000000000108 Rises=F Damp=F DIIS: error= 2.13D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -660.966673135050 IErMin=12 ErrMin= 2.13D-07 ErrMax= 2.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-11 BMatP= 8.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.873D-06 0.289D-05 0.389D-04 0.654D-04 0.257D-03 0.256D-03 Coeff-Com: -0.333D-02-0.611D-02-0.320D-01 0.749D-02 0.380D+00 0.653D+00 Coeff: 0.873D-06 0.289D-05 0.389D-04 0.654D-04 0.257D-03 0.256D-03 Coeff: -0.333D-02-0.611D-02-0.320D-01 0.749D-02 0.380D+00 0.653D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=7.85D-08 MaxDP=8.60D-06 DE=-1.08D-10 OVMax= 2.16D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.96D-08 CP: 7.80D-01 8.06D-01 8.61D-01 9.01D-01 1.05D+00 CP: 9.27D-01 1.32D+00 1.21D+00 1.05D+00 1.13D+00 CP: 1.24D+00 1.09D+00 E= -660.966673135061 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 8.57D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -660.966673135061 IErMin=13 ErrMin= 8.57D-08 ErrMax= 8.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-12 BMatP= 2.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D-06 0.761D-06 0.823D-05 0.243D-04 0.183D-03 0.306D-03 Coeff-Com: 0.113D-04-0.279D-02-0.266D-01-0.276D-01 0.738D-01 0.272D+00 Coeff-Com: 0.711D+00 Coeff: 0.341D-06 0.761D-06 0.823D-05 0.243D-04 0.183D-03 0.306D-03 Coeff: 0.113D-04-0.279D-02-0.266D-01-0.276D-01 0.738D-01 0.272D+00 Coeff: 0.711D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=2.35D-06 DE=-1.11D-11 OVMax= 6.56D-07 Cycle 14 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 7.80D-01 8.06D-01 8.61D-01 9.01D-01 1.05D+00 CP: 9.27D-01 1.32D+00 1.21D+00 1.05D+00 1.14D+00 CP: 1.25D+00 1.12D+00 9.31D-01 E= -660.966673134990 Delta-E= 0.000000000071 Rises=F Damp=F DIIS: error= 3.87D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -660.966673135061 IErMin=14 ErrMin= 3.87D-08 ErrMax= 3.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-13 BMatP= 1.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D-07 0.106D-06 0.280D-06 0.358D-05 0.581D-04 0.110D-03 Coeff-Com: 0.276D-03-0.446D-03-0.840D-02-0.120D-01 0.925D-02 0.671D-01 Coeff-Com: 0.340D+00 0.604D+00 Coeff: 0.491D-07 0.106D-06 0.280D-06 0.358D-05 0.581D-04 0.110D-03 Coeff: 0.276D-03-0.446D-03-0.840D-02-0.120D-01 0.925D-02 0.671D-01 Coeff: 0.340D+00 0.604D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=8.85D-09 MaxDP=1.61D-06 DE= 7.14D-11 OVMax= 2.98D-07 Cycle 15 Pass 1 IDiag 1: RMSU= 4.91D-09 CP: 7.80D-01 8.06D-01 8.61D-01 9.01D-01 1.05D+00 CP: 9.27D-01 1.32D+00 1.21D+00 1.05D+00 1.15D+00 CP: 1.25D+00 1.12D+00 9.46D-01 1.02D+00 E= -660.966673134899 Delta-E= 0.000000000090 Rises=F Damp=F DIIS: error= 1.16D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -660.966673135061 IErMin=15 ErrMin= 1.16D-08 ErrMax= 1.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-14 BMatP= 2.93D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.640D-07-0.117D-06-0.152D-05-0.260D-05-0.340D-05 0.507D-06 Coeff-Com: 0.130D-03 0.260D-03 0.448D-03-0.156D-02-0.115D-01-0.252D-01 Coeff-Com: 0.245D-01 0.312D+00 0.701D+00 Coeff: -0.640D-07-0.117D-06-0.152D-05-0.260D-05-0.340D-05 0.507D-06 Coeff: 0.130D-03 0.260D-03 0.448D-03-0.156D-02-0.115D-01-0.252D-01 Coeff: 0.245D-01 0.312D+00 0.701D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.18D-09 MaxDP=4.34D-07 DE= 9.05D-11 OVMax= 7.03D-08 Error on total polarization charges = 0.05744 SCF Done: E(RM06) = -660.966673135 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0045 KE= 6.579846566781D+02 PE=-3.898486414295D+03 EE= 1.397948451154D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.26 (included in total energy above) Leave Link 502 at Tue Jan 15 17:54:51 2019, MaxMem= 6442450944 cpu: 3719.1 (Enter /cluster/software/VERSIONS/gaussian-g09d01/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Jan 15 17:55:06 2019, MaxMem= 6442450944 cpu: 0.0 (Enter /cluster/software/VERSIONS/gaussian-g09d01/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** 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) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23243 -10.29628 -10.25932 -10.24825 -10.24246 Alpha occ. eigenvalues -- -10.23989 -10.23483 -10.22768 -10.22647 -10.22579 Alpha occ. eigenvalues -- -10.22568 -10.22270 -10.22016 -10.21514 -10.21159 Alpha occ. eigenvalues -- -10.21157 -1.08685 -0.87328 -0.84168 -0.81923 Alpha occ. eigenvalues -- -0.76793 -0.74089 -0.70016 -0.69653 -0.69514 Alpha occ. eigenvalues -- -0.68670 -0.67957 -0.63263 -0.61071 -0.57664 Alpha occ. eigenvalues -- -0.54331 -0.53236 -0.50081 -0.47907 -0.46756 Alpha occ. eigenvalues -- -0.45605 -0.44781 -0.44495 -0.43732 -0.43509 Alpha occ. eigenvalues -- -0.43295 -0.41858 -0.40474 -0.39780 -0.39015 Alpha occ. eigenvalues -- -0.38815 -0.38356 -0.38212 -0.38131 -0.37255 Alpha occ. eigenvalues -- -0.36377 -0.36327 -0.34915 -0.34776 -0.34131 Alpha occ. eigenvalues -- -0.33487 -0.33017 -0.32594 -0.31498 -0.25439 Alpha occ. eigenvalues -- -0.22498 Alpha virt. eigenvalues -- -0.02215 -0.01437 -0.01351 -0.00856 -0.00576 Alpha virt. eigenvalues -- -0.00269 0.00149 0.00552 0.00613 0.00848 Alpha virt. eigenvalues -- 0.01590 0.01988 0.02115 0.02791 0.03259 Alpha virt. eigenvalues -- 0.03347 0.03715 0.03743 0.04050 0.04718 Alpha virt. eigenvalues -- 0.05230 0.05704 0.06459 0.06522 0.06573 Alpha virt. eigenvalues -- 0.07675 0.07833 0.08173 0.09662 0.09771 Alpha virt. eigenvalues -- 0.10039 0.10482 0.10595 0.10689 0.11777 Alpha virt. eigenvalues -- 0.12768 0.13441 0.13935 0.14223 0.14350 Alpha virt. eigenvalues -- 0.14776 0.14842 0.15284 0.15631 0.16006 Alpha virt. eigenvalues -- 0.16589 0.16619 0.17335 0.17774 0.17907 Alpha virt. eigenvalues -- 0.18073 0.18550 0.19043 0.19110 0.19282 Alpha virt. eigenvalues -- 0.19737 0.20005 0.20433 0.20888 0.21005 Alpha virt. eigenvalues -- 0.21661 0.21736 0.22078 0.22174 0.22485 Alpha virt. eigenvalues -- 0.22841 0.23177 0.23510 0.23865 0.24017 Alpha virt. eigenvalues -- 0.24175 0.24465 0.24649 0.25012 0.25199 Alpha virt. eigenvalues -- 0.25844 0.25908 0.26117 0.26251 0.28362 Alpha virt. eigenvalues -- 0.28597 0.28867 0.29179 0.29880 0.30419 Alpha virt. eigenvalues -- 0.30458 0.30710 0.31284 0.31858 0.33066 Alpha virt. eigenvalues -- 0.34168 0.34495 0.35241 0.35713 0.36347 Alpha virt. eigenvalues -- 0.38075 0.38777 0.40389 0.41025 0.41691 Alpha virt. eigenvalues -- 0.42239 0.42883 0.43508 0.44523 0.45598 Alpha virt. eigenvalues -- 0.46076 0.46326 0.47773 0.48274 0.50238 Alpha virt. eigenvalues -- 0.50485 0.51726 0.52097 0.53208 0.53371 Alpha virt. eigenvalues -- 0.53616 0.54368 0.55630 0.55846 0.55884 Alpha virt. eigenvalues -- 0.56241 0.56940 0.57546 0.57931 0.58021 Alpha virt. eigenvalues -- 0.59623 0.60078 0.60432 0.62173 0.62572 Alpha virt. eigenvalues -- 0.63118 0.63681 0.64293 0.64658 0.65249 Alpha virt. eigenvalues -- 0.65511 0.65570 0.65632 0.66570 0.67060 Alpha virt. eigenvalues -- 0.67342 0.67959 0.68201 0.68962 0.69354 Alpha virt. eigenvalues -- 0.69406 0.69838 0.70610 0.70750 0.71129 Alpha virt. eigenvalues -- 0.71484 0.71535 0.72370 0.73178 0.74280 Alpha virt. eigenvalues -- 0.74770 0.74956 0.75880 0.77217 0.77890 Alpha virt. eigenvalues -- 0.78844 0.79691 0.79992 0.81178 0.82591 Alpha virt. eigenvalues -- 0.85101 0.85873 0.87853 0.90969 0.91739 Alpha virt. eigenvalues -- 0.92648 0.92987 0.93494 0.94468 0.96798 Alpha virt. eigenvalues -- 0.98270 0.98593 0.99168 0.99604 1.01280 Alpha virt. eigenvalues -- 1.02928 1.03909 1.05566 1.05763 1.09481 Alpha virt. eigenvalues -- 1.10637 1.10765 1.12069 1.12921 1.14648 Alpha virt. eigenvalues -- 1.16401 1.17528 1.18145 1.20768 1.22872 Alpha virt. eigenvalues -- 1.24261 1.25706 1.26570 1.26987 1.27573 Alpha virt. eigenvalues -- 1.30640 1.34506 1.35187 1.39827 1.41708 Alpha virt. eigenvalues -- 1.42298 1.43776 1.44033 1.44794 1.44915 Alpha virt. eigenvalues -- 1.45456 1.45636 1.46119 1.46628 1.47376 Alpha virt. eigenvalues -- 1.47710 1.48375 1.49095 1.49377 1.50146 Alpha virt. eigenvalues -- 1.51512 1.52255 1.52871 1.53233 1.53780 Alpha virt. eigenvalues -- 1.54704 1.56209 1.56318 1.56966 1.57198 Alpha virt. eigenvalues -- 1.58103 1.58678 1.59122 1.60058 1.61719 Alpha virt. eigenvalues -- 1.62311 1.63311 1.64904 1.65411 1.65704 Alpha virt. eigenvalues -- 1.66352 1.66425 1.67223 1.69864 1.71051 Alpha virt. eigenvalues -- 1.71866 1.72130 1.72133 1.72418 1.74525 Alpha virt. eigenvalues -- 1.74659 1.76389 1.77470 1.77839 1.77907 Alpha virt. eigenvalues -- 1.79423 1.80063 1.81641 1.82246 1.82861 Alpha virt. eigenvalues -- 1.83441 1.84941 1.85098 1.85353 1.86260 Alpha virt. eigenvalues -- 1.88646 1.90736 1.92295 1.92793 1.93457 Alpha virt. eigenvalues -- 1.95925 1.97070 1.97994 1.98405 1.98548 Alpha virt. eigenvalues -- 2.00986 2.01760 2.02327 2.03243 2.04321 Alpha virt. eigenvalues -- 2.08009 2.08667 2.10955 2.11109 2.12792 Alpha virt. eigenvalues -- 2.13251 2.14588 2.14803 2.14975 2.18331 Alpha virt. eigenvalues -- 2.20194 2.20507 2.21213 2.23177 2.24668 Alpha virt. eigenvalues -- 2.25914 2.26478 2.27704 2.28105 2.29566 Alpha virt. eigenvalues -- 2.30586 2.32345 2.36281 2.36737 2.38098 Alpha virt. eigenvalues -- 2.38406 2.39659 2.41457 2.41712 2.42362 Alpha virt. eigenvalues -- 2.43760 2.44903 2.46126 2.48254 2.48296 Alpha virt. eigenvalues -- 2.49089 2.49431 2.50195 2.51010 2.51579 Alpha virt. eigenvalues -- 2.52294 2.52623 2.52725 2.53066 2.54408 Alpha virt. eigenvalues -- 2.54717 2.55127 2.56506 2.56906 2.57544 Alpha virt. eigenvalues -- 2.58278 2.60893 2.61364 2.62739 2.62912 Alpha virt. eigenvalues -- 2.63735 2.65273 2.66197 2.68448 2.69523 Alpha virt. eigenvalues -- 2.69855 2.69958 2.71498 2.73563 2.73744 Alpha virt. eigenvalues -- 2.77621 2.78071 2.78388 2.78919 2.81223 Alpha virt. eigenvalues -- 2.81482 2.83024 2.84355 2.85949 2.88635 Alpha virt. eigenvalues -- 2.89494 2.91173 2.91354 2.94285 2.94496 Alpha virt. eigenvalues -- 2.99910 3.01464 3.02128 3.02305 3.06348 Alpha virt. eigenvalues -- 3.06586 3.12229 3.13209 3.14356 3.15786 Alpha virt. eigenvalues -- 3.18495 3.19604 3.21388 3.23249 3.24405 Alpha virt. eigenvalues -- 3.25629 3.26958 3.27910 3.40232 3.43881 Alpha virt. eigenvalues -- 3.44572 3.51669 3.59862 3.65553 3.67879 Alpha virt. eigenvalues -- 3.69041 3.70857 3.71347 3.72237 3.72462 Alpha virt. eigenvalues -- 3.72796 3.73734 3.74268 3.74689 3.74932 Alpha virt. eigenvalues -- 3.77378 3.77636 3.78628 3.78727 3.81556 Alpha virt. eigenvalues -- 3.92011 3.99613 4.09949 4.16569 4.23003 Alpha virt. eigenvalues -- 4.25982 4.27297 4.28255 4.31506 4.41593 Alpha virt. eigenvalues -- 4.46563 4.85190 5.09889 5.55394 5.80278 Alpha virt. eigenvalues -- 23.55938 23.80579 23.82559 23.90749 23.93921 Alpha virt. eigenvalues -- 23.94228 23.94233 23.94621 23.95717 23.95850 Alpha virt. eigenvalues -- 23.96911 23.98930 24.04177 24.08162 24.16641 Alpha virt. eigenvalues -- 49.94491 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.525931 0.152764 0.147850 0.176175 -0.214574 -0.028597 2 O 0.152764 8.148636 0.325467 -0.559432 0.015470 0.075079 3 C 0.147850 0.325467 9.003410 -1.199933 -0.840321 0.397930 4 C 0.176175 -0.559432 -1.199933 19.377759 -7.938795 -2.325914 5 C -0.214574 0.015470 -0.840321 -7.938795 18.431569 2.298262 6 C -0.028597 0.075079 0.397930 -2.325914 2.298262 6.778685 7 C 0.020857 0.004595 0.552437 2.799148 -2.519492 -0.801039 8 C -0.034793 -0.044639 -0.135398 -1.630294 -2.110333 -0.040018 9 H -0.000029 -0.001083 -0.026003 -0.012639 -0.030597 0.357141 10 H 0.000041 -0.000616 -0.034035 -0.034610 0.052770 0.013163 11 C -0.057916 0.194288 -0.243259 -2.840490 -0.358615 0.271016 12 C -0.007737 0.151352 -0.609857 -0.961328 -1.651359 -0.265571 13 C -0.003430 0.028801 -0.631402 1.468583 -0.366556 -0.394388 14 H -0.000023 -0.000532 0.012479 -0.059944 0.000060 0.002121 15 H 0.000004 0.000139 0.008834 -0.030151 0.006328 0.048563 16 H -0.000023 -0.000544 0.013479 -0.063579 0.000000 0.003981 17 C 0.019110 -0.059627 0.034860 0.051419 -0.132267 -0.030331 18 H 0.002620 -0.007387 0.034596 -0.086028 -0.002108 -0.022557 19 H -0.000077 -0.000232 -0.071410 0.071276 -0.015871 -0.002499 20 H 0.000052 -0.000071 0.066284 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0.086641 -0.316888 9 H 0.043234 -0.000777 -0.000530 0.000372 10 H 0.027563 0.000218 0.000125 0.000368 11 C -0.053144 0.005254 0.003146 -0.005526 12 C 0.046493 -0.004031 -0.000112 0.002517 13 C -0.033014 -0.001044 -0.000753 0.000754 14 H 0.001365 0.000022 -0.000010 0.000000 15 H 0.000343 0.000000 0.000000 0.000000 16 H 0.001426 0.000003 0.000004 0.000000 17 C -0.001298 -0.000654 0.000831 0.000029 18 H -0.000535 0.000000 0.000000 0.000000 19 H 0.000174 0.000000 0.000000 0.000000 20 H 0.000116 0.000000 0.000000 0.000000 21 C -0.000280 -0.000051 0.000061 0.000099 22 H -0.000335 0.000000 0.000000 0.000000 23 H 0.000074 0.000000 0.000000 0.000000 24 H -0.000149 0.000000 -0.000002 0.000000 25 C -0.054550 0.000583 -0.000093 0.000755 26 H 0.000347 0.000000 0.000000 0.000003 27 H 0.001803 -0.000003 -0.000004 0.000046 28 H 0.001768 -0.000002 -0.000002 0.000041 29 C 0.001104 0.001098 -0.000580 -0.000003 30 H 0.000026 0.000001 0.000000 -0.000001 31 H -0.000467 0.000000 0.000000 0.000000 32 H 0.000117 0.000000 0.000000 0.000000 33 C 0.004930 0.000005 -0.000133 0.000364 34 H -0.000300 0.000000 0.000000 0.000000 35 H -0.000302 -0.000002 0.000000 0.000000 36 H 0.000065 0.000000 0.000000 0.000000 37 C 6.392235 0.366533 0.349135 0.444760 38 H 0.366533 0.524933 -0.031162 -0.024344 39 H 0.349135 -0.031162 0.510040 -0.021660 40 H 0.444760 -0.024344 -0.021660 0.509241 Mulliken charges: 1 1 H 0.237894 2 O -0.246975 3 C -0.513521 4 C 0.724298 5 C 0.161555 6 C -0.205928 7 C -0.432384 8 C -0.311865 9 H 0.173288 10 H 0.164097 11 C -0.108841 12 C -0.219718 13 C -0.222387 14 H 0.154499 15 H 0.166820 16 H 0.154712 17 C -0.518738 18 H 0.179668 19 H 0.162195 20 H 0.155824 21 C -0.469116 22 H 0.146248 23 H 0.174241 24 H 0.183644 25 C -0.208000 26 H 0.172760 27 H 0.162437 28 H 0.162708 29 C -0.519530 30 H 0.162082 31 H 0.179727 32 H 0.155866 33 C -0.467102 34 H 0.146510 35 H 0.183300 36 H 0.174079 37 C -0.518791 38 H 0.173795 39 H 0.186653 40 H 0.163995 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 O -0.009081 3 C -0.513521 4 C 0.724298 5 C 0.161555 6 C -0.032640 7 C -0.268287 8 C -0.311865 11 C -0.108841 12 C -0.219718 13 C 0.253645 17 C -0.021051 21 C 0.035017 25 C 0.289904 29 C -0.021855 33 C 0.036787 37 C 0.005652 Electronic spatial extent (au): = 4121.7914 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2542 Y= 0.0288 Z= 0.0151 Tot= 2.2544 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.3673 YY= -97.2192 ZZ= -104.9107 XY= -4.4619 XZ= 0.0132 YZ= 0.0269 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1318 YY= 1.2798 ZZ= -6.4116 XY= -4.4619 XZ= 0.0132 YZ= 0.0269 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.7337 YYY= 1.6416 ZZZ= 0.2591 XYY= 10.7129 XXY= -7.7820 XXZ= -0.1743 XZZ= 3.3818 YZZ= -2.0533 YYZ= 0.1288 XYZ= -0.0385 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3434.6941 YYYY= -1727.4650 ZZZZ= -495.1309 XXXY= -12.8906 XXXZ= 0.1203 YYYX= -28.4789 YYYZ= 0.1804 ZZZX= 0.0196 ZZZY= 0.8854 XXYY= -855.6148 XXZZ= -677.9707 YYZZ= -387.2669 XXYZ= -0.8661 YYXZ= 0.0648 ZZXY= -8.1205 N-N= 1.181586633328D+03 E-N=-3.898486413964D+03 KE= 6.579846566781D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jan 15 17:55:06 2019, MaxMem= 6442450944 cpu: 5.1 (Enter /cluster/software/VERSIONS/gaussian-g09d01/l9999.exe) 1\1\GINC-COMPUTE-6-15\SP\RM06\Gen\C15H24O1\LLUISAS\15-Jan-2019\0\\#p t emperature=373.15 pressure=30 SCRF=(SMD,Solvent=TetraHydroFuran) M06/g en scf=(maxcyc=400,XQC) int=ultrafine\\Benchmark H H Intermediate PBE( 0) D3 singlet\\0,1\H,0,0.814446,-2.268724,0.00442\O,0,-0.070901,-1.888 945,0.002929\C,0,-0.005922,-0.521551,0.002471\C,0,-1.246193,0.158524,0 .001076\C,0,1.228463,0.162124,0.001246\C,0,-1.206644,1.553119,-0.00166 6\C,0,1.181126,1.562501,-0.001431\C,0,-0.012759,2.27458,-0.002666\H,0, -2.136981,2.117386,-0.003501\H,0,2.107683,2.131392,-0.003047\C,0,-2.58 55,-0.591975,-0.000161\C,0,2.581127,-0.572325,-0.000293\C,0,-3.77775,0 .367989,-0.000643\H,0,-3.797733,1.009671,-0.891533\H,0,-4.705621,-0.21 8753,-0.000988\H,0,-3.798289,1.009756,0.890192\C,0,-2.715597,-1.4605,1 .25906\H,0,-1.935536,-2.224432,1.318465\H,0,-2.658772,-0.840588,2.1646 31\H,0,-3.690253,-1.96826,1.262274\C,0,2.746447,-1.428988,1.26735\H,0, 2.009047,-2.232237,1.389961\H,0,3.734494,-1.907996,1.265561\H,0,2.6775 46,-0.798987,2.163685\C,0,3.759926,0.405113,0.000488\H,0,4.696077,-0.1 6759,-0.000245\H,0,3.768486,1.046636,-0.889794\H,0,3.768605,1.044886,0 .892068\C,0,-2.713192,-1.459065,-1.260651\H,0,-2.654921,-0.83801,-2.16 534\H,0,-1.932701,-2.222632,-1.319557\H,0,-3.687635,-1.967234,-1.26629 9\C,0,2.744074,-1.425249,-1.270688\H,0,2.003621,-2.225345,-1.395344\H, 0,2.676906,-0.791981,-2.16485\H,0,3.730679,-1.907275,-1.27073\C,0,-0.0 29343,3.775358,0.003024\H,0,-0.636228,4.175697,-0.819364\H,0,-0.456581 ,4.171046,0.934182\H,0,0.981293,4.187207,-0.097377\\Version=ES64L-G09R evD.01\State=1-A\HF=-660.9666731\RMSD=3.180e-09\Dipole=0.886866,0.0113 236,0.0059337\Quadrupole=3.8153344,0.9515242,-4.7668586,-3.3173319,0.0 09812,0.0200256\PG=C01 [X(C15H24O1)]\\@ LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 1 hours 3 minutes 29.3 seconds. File lengths (MBytes): RWF= 290 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 15 17:55:06 2019.