Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040960/Gau-81172.inp" -scrdir="/home/scan-user-1/run/10040960/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 81173. 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 17-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.489761.cx1/rwf ------------------------------------------------------------ # b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------ 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60025 0.70383 1.45258 C -0.9905 1.35667 0.29111 C -0.99071 -1.35672 0.29089 C -0.60037 -0.70411 1.45247 H -0.1384 1.24914 2.27035 H -0.13865 -1.24964 2.27017 C 0.6225 0.69968 -0.95584 H 0.29516 1.41438 -1.68651 C 0.62252 -0.69967 -0.95586 H 0.29515 -1.41439 -1.68651 H -0.83648 -2.43012 0.18877 H -0.83604 2.43006 0.18911 C -2.08103 -0.77114 -0.57438 H -2.01829 -1.15666 -1.60879 H -3.05466 -1.13684 -0.18288 C -2.08104 0.77142 -0.5741 H -2.0186 1.15731 -1.60838 H -3.05455 1.13697 -0.18217 O 1.74923 1.16426 -0.24389 O 1.74921 -1.16425 -0.24387 C 2.40399 0.00001 0.32813 H 3.44954 0. -0.00438 H 2.23766 0.00002 1.41331 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600248 0.703832 1.452576 2 6 0 -0.990495 1.356674 0.291106 3 6 0 -0.990707 -1.356718 0.290892 4 6 0 -0.600374 -0.704114 1.452465 5 1 0 -0.138397 1.249144 2.270352 6 1 0 -0.138648 -1.249637 2.270172 7 6 0 0.622502 0.699677 -0.955836 8 1 0 0.295162 1.414376 -1.686511 9 6 0 0.622518 -0.699674 -0.955856 10 1 0 0.295152 -1.414390 -1.686505 11 1 0 -0.836484 -2.430122 0.188770 12 1 0 -0.836044 2.430055 0.189107 13 6 0 -2.081035 -0.771144 -0.574378 14 1 0 -2.018289 -1.156660 -1.608785 15 1 0 -3.054661 -1.136844 -0.182877 16 6 0 -2.081037 0.771416 -0.574100 17 1 0 -2.018596 1.157312 -1.608380 18 1 0 -3.054551 1.136966 -0.182169 19 8 0 1.749226 1.164258 -0.243893 20 8 0 1.749212 -1.164253 -0.243866 21 6 0 2.403985 0.000006 0.328125 22 1 0 3.449540 -0.000001 -0.004379 23 1 0 2.237656 0.000015 1.413309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388347 0.000000 3 C 2.397464 2.713392 0.000000 4 C 1.407946 2.397456 1.388346 0.000000 5 H 1.086015 2.157556 3.381599 2.167390 0.000000 6 H 2.167390 3.381598 2.157550 1.086016 2.498781 7 C 2.701034 2.142024 2.895779 3.044005 3.359936 8 H 3.340733 2.359494 3.639031 3.891421 3.983973 9 C 3.043933 2.895737 2.142098 2.701017 3.845166 10 H 3.891328 3.639042 2.359419 3.340597 4.789478 11 H 3.387430 3.791308 1.089224 2.152156 4.284543 12 H 2.152162 1.089223 3.791297 3.387422 2.492557 13 C 2.911499 2.542823 1.510101 2.510964 3.993482 14 H 3.852817 3.314030 2.169037 3.403900 4.936557 15 H 3.476627 3.271555 2.129016 2.980792 4.496206 16 C 2.510920 1.510096 2.542830 2.911446 3.477496 17 H 3.403940 2.169051 3.314232 3.852925 4.311397 18 H 2.980537 2.128988 3.271345 3.476289 3.812007 19 O 2.934285 2.798092 3.761456 3.448052 3.145116 20 O 3.447843 3.761285 2.798243 2.934250 3.963439 21 C 3.284079 3.655737 3.655957 3.284220 3.434574 22 H 4.361064 4.652074 4.652275 4.361189 4.428098 23 H 2.924141 3.677067 3.677346 2.924337 2.817885 6 7 8 9 10 6 H 0.000000 7 C 3.845296 0.000000 8 H 4.789624 1.073234 0.000000 9 C 3.359924 1.399351 2.260581 0.000000 10 H 3.983795 2.260600 2.828766 1.073236 0.000000 11 H 2.492540 3.637912 4.424643 2.536396 2.414326 12 H 4.284545 2.536229 2.414368 3.637794 4.424622 13 C 3.477540 3.101280 3.414623 2.731269 2.701269 14 H 4.311381 3.293343 3.459526 2.758444 2.329050 15 H 3.812257 4.182320 4.471124 3.782890 3.682279 16 C 3.993421 2.731299 2.701329 3.101460 3.414889 17 H 4.936676 2.758739 2.329305 3.293883 3.460229 18 H 4.495814 3.782922 3.682469 4.182424 4.471348 19 O 3.963771 1.411455 2.063494 2.291420 3.293157 20 O 3.145106 2.291421 3.293146 1.411454 2.063508 21 C 3.434842 2.304729 3.241348 2.304731 3.241362 22 H 4.428348 3.063815 3.844494 3.063806 3.844504 23 H 2.818273 2.951457 3.922064 2.951471 3.922080 11 12 13 14 15 11 H 0.000000 12 H 4.860177 0.000000 13 C 2.209867 3.518606 0.000000 14 H 2.499914 4.182660 1.105693 0.000000 15 H 2.594417 4.217037 1.111286 1.762859 0.000000 16 C 3.518626 2.209881 1.542560 2.189061 2.177718 17 H 4.182920 2.499853 2.189064 2.313972 2.892860 18 H 4.216816 2.594552 2.177716 2.893059 2.273810 19 O 4.448894 2.910902 4.304172 4.630741 5.326924 20 O 2.911258 4.448603 3.864526 4.007134 4.804338 21 C 4.052849 4.052438 4.639460 4.964474 5.599140 22 H 4.930801 4.930399 5.613094 5.814562 6.605218 23 H 4.105533 4.105045 4.816293 5.346402 5.643481 16 17 18 19 20 16 C 0.000000 17 H 1.105690 0.000000 18 H 1.111290 1.762865 0.000000 19 O 3.864489 4.007288 4.804251 0.000000 20 O 4.304263 4.631192 5.326871 2.328511 0.000000 21 C 4.639451 4.964739 5.598990 1.453065 1.453066 22 H 5.613105 5.814869 6.605112 2.074592 2.074597 23 H 4.816219 5.346552 5.643196 2.083349 2.083345 21 22 23 21 C 0.000000 22 H 1.097153 0.000000 23 H 1.097857 1.865074 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.600248 -0.703832 1.452576 2 6 0 0.990495 -1.356674 0.291106 3 6 0 0.990707 1.356718 0.290892 4 6 0 0.600374 0.704114 1.452465 5 1 0 0.138397 -1.249144 2.270352 6 1 0 0.138648 1.249637 2.270172 7 6 0 -0.622502 -0.699677 -0.955836 8 1 0 -0.295162 -1.414376 -1.686511 9 6 0 -0.622518 0.699674 -0.955856 10 1 0 -0.295152 1.414390 -1.686505 11 1 0 0.836484 2.430122 0.188770 12 1 0 0.836044 -2.430055 0.189107 13 6 0 2.081035 0.771144 -0.574378 14 1 0 2.018289 1.156660 -1.608785 15 1 0 3.054661 1.136844 -0.182877 16 6 0 2.081037 -0.771416 -0.574100 17 1 0 2.018596 -1.157312 -1.608380 18 1 0 3.054551 -1.136966 -0.182169 19 8 0 -1.749226 -1.164258 -0.243893 20 8 0 -1.749212 1.164253 -0.243866 21 6 0 -2.403985 -0.000006 0.328125 22 1 0 -3.449540 0.000000 -0.004379 23 1 0 -2.237656 -0.000015 1.413309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533450 1.0814321 0.9942866 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6030945678 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.10D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=329173426. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.502787523 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0095 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16433 -19.16433 -10.28708 -10.24316 -10.24262 Alpha occ. eigenvalues -- -10.18755 -10.18752 -10.18729 -10.18715 -10.16937 Alpha occ. eigenvalues -- -10.16886 -1.08262 -0.99367 -0.83754 -0.75781 Alpha occ. eigenvalues -- -0.73829 -0.73410 -0.63844 -0.60796 -0.60491 Alpha occ. eigenvalues -- -0.58877 -0.52748 -0.50045 -0.49132 -0.47288 Alpha occ. eigenvalues -- -0.45533 -0.44237 -0.42494 -0.41080 -0.39849 Alpha occ. eigenvalues -- -0.39236 -0.38362 -0.36018 -0.35573 -0.34224 Alpha occ. eigenvalues -- -0.33178 -0.32294 -0.31905 -0.27367 -0.19920 Alpha occ. eigenvalues -- -0.18732 Alpha virt. eigenvalues -- 0.00510 0.01802 0.07794 0.10056 0.10619 Alpha virt. eigenvalues -- 0.11317 0.12915 0.13646 0.14021 0.14519 Alpha virt. eigenvalues -- 0.16555 0.17082 0.17670 0.18569 0.19373 Alpha virt. eigenvalues -- 0.20107 0.20464 0.24239 0.24287 0.24497 Alpha virt. eigenvalues -- 0.30747 0.31138 0.32556 0.35944 0.43198 Alpha virt. eigenvalues -- 0.46480 0.47450 0.49326 0.50302 0.52213 Alpha virt. eigenvalues -- 0.53455 0.53475 0.56332 0.56647 0.57232 Alpha virt. eigenvalues -- 0.58066 0.60219 0.63131 0.64816 0.65667 Alpha virt. eigenvalues -- 0.68539 0.69455 0.71990 0.73729 0.76394 Alpha virt. eigenvalues -- 0.76608 0.78926 0.80246 0.82112 0.82672 Alpha virt. eigenvalues -- 0.83232 0.83317 0.84296 0.84890 0.86848 Alpha virt. eigenvalues -- 0.86987 0.87585 0.87857 0.89255 0.92219 Alpha virt. eigenvalues -- 0.92835 0.92963 0.95236 0.96912 1.02313 Alpha virt. eigenvalues -- 1.04773 1.06964 1.10423 1.12720 1.13630 Alpha virt. eigenvalues -- 1.17156 1.20899 1.21394 1.23385 1.27720 Alpha virt. eigenvalues -- 1.30263 1.35071 1.37195 1.37799 1.40939 Alpha virt. eigenvalues -- 1.41754 1.44788 1.47903 1.55655 1.60162 Alpha virt. eigenvalues -- 1.60213 1.61098 1.65221 1.67926 1.69250 Alpha virt. eigenvalues -- 1.70465 1.71425 1.76482 1.81357 1.84069 Alpha virt. eigenvalues -- 1.84406 1.87431 1.89654 1.91117 1.91385 Alpha virt. eigenvalues -- 1.91685 1.93294 1.93759 1.95457 1.97496 Alpha virt. eigenvalues -- 1.98478 2.01524 2.02020 2.02234 2.04662 Alpha virt. eigenvalues -- 2.06392 2.08325 2.09822 2.15816 2.18577 Alpha virt. eigenvalues -- 2.19183 2.24729 2.25160 2.26399 2.28994 Alpha virt. eigenvalues -- 2.30834 2.32404 2.33481 2.36015 2.38981 Alpha virt. eigenvalues -- 2.39849 2.41652 2.41964 2.45534 2.45805 Alpha virt. eigenvalues -- 2.46402 2.47998 2.48733 2.51259 2.53068 Alpha virt. eigenvalues -- 2.55606 2.56895 2.57183 2.58731 2.59177 Alpha virt. eigenvalues -- 2.61363 2.62277 2.64053 2.69674 2.73211 Alpha virt. eigenvalues -- 2.73551 2.75778 2.76209 2.77372 2.77859 Alpha virt. eigenvalues -- 2.79957 2.84720 2.86185 2.89291 2.92138 Alpha virt. eigenvalues -- 2.96397 2.97689 3.06258 3.09975 3.11278 Alpha virt. eigenvalues -- 3.21657 3.25733 3.25765 3.28150 3.29236 Alpha virt. eigenvalues -- 3.32460 3.34406 3.38647 3.39552 3.47324 Alpha virt. eigenvalues -- 3.52774 3.68845 3.76763 4.06931 4.22723 Alpha virt. eigenvalues -- 4.25998 4.38127 4.42789 4.53421 4.54759 Alpha virt. eigenvalues -- 4.60411 4.70807 4.82272 5.07895 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.837388 0.521572 -0.044819 0.551293 0.378920 -0.048869 2 C 0.521572 5.004344 -0.024671 -0.044820 -0.048431 0.005782 3 C -0.044819 -0.024671 5.004346 0.521582 0.005781 -0.048429 4 C 0.551293 -0.044820 0.521582 4.837334 -0.048868 0.378919 5 H 0.378920 -0.048431 0.005781 -0.048868 0.644217 -0.007766 6 H -0.048869 0.005782 -0.048429 0.378919 -0.007766 0.644216 7 C -0.021836 0.160484 -0.014098 -0.035840 0.000471 0.000555 8 H 0.000160 -0.033439 0.002184 0.001375 -0.000177 0.000013 9 C -0.035847 -0.014097 0.160477 -0.021836 0.000555 0.000471 10 H 0.001376 0.002185 -0.033443 0.000158 0.000013 -0.000177 11 H 0.006851 0.000252 0.372726 -0.035719 -0.000147 -0.007881 12 H -0.035720 0.372725 0.000252 0.006851 -0.007881 -0.000147 13 C -0.027822 -0.040415 0.365531 -0.029300 -0.000071 0.004988 14 H 0.000785 0.002127 -0.038669 0.004201 0.000016 -0.000184 15 H 0.002388 0.002224 -0.033611 -0.006435 0.000005 -0.000014 16 C -0.029302 0.365519 -0.040420 -0.027816 0.004988 -0.000071 17 H 0.004202 -0.038657 0.002129 0.000784 -0.000184 0.000016 18 H -0.006440 -0.033615 0.002220 0.002390 -0.000014 0.000005 19 O 0.003014 -0.032847 -0.000130 0.002974 0.000171 -0.000045 20 O 0.002977 -0.000131 -0.032839 0.003015 -0.000045 0.000171 21 C -0.000287 0.000281 0.000281 -0.000287 -0.000266 -0.000266 22 H 0.000448 -0.000129 -0.000129 0.000448 -0.000004 -0.000004 23 H -0.000762 0.001388 0.001387 -0.000764 0.001079 0.001078 7 8 9 10 11 12 1 C -0.021836 0.000160 -0.035847 0.001376 0.006851 -0.035720 2 C 0.160484 -0.033439 -0.014097 0.002185 0.000252 0.372725 3 C -0.014098 0.002184 0.160477 -0.033443 0.372726 0.000252 4 C -0.035840 0.001375 -0.021836 0.000158 -0.035719 0.006851 5 H 0.000471 -0.000177 0.000555 0.000013 -0.000147 -0.007881 6 H 0.000555 0.000013 0.000471 -0.000177 -0.007881 -0.000147 7 C 4.871846 0.380612 0.469843 -0.040079 0.001730 -0.014274 8 H 0.380612 0.592132 -0.040078 -0.001580 -0.000063 -0.001182 9 C 0.469843 -0.040078 4.871820 0.380612 -0.014269 0.001731 10 H -0.040079 -0.001580 0.380612 0.592129 -0.001181 -0.000063 11 H 0.001730 -0.000063 -0.014269 -0.001181 0.638538 -0.000004 12 H -0.014274 -0.001182 0.001731 -0.000063 -0.000004 0.638532 13 C -0.012408 0.000165 -0.024592 -0.003417 -0.049688 0.005548 14 H 0.000667 -0.000561 -0.006929 0.008103 -0.001872 -0.000183 15 H 0.000512 0.000024 0.002816 -0.000322 -0.001199 -0.000125 16 C -0.024602 -0.003412 -0.012408 0.000166 0.005548 -0.049684 17 H -0.006924 0.008098 0.000667 -0.000560 -0.000183 -0.001875 18 H 0.002817 -0.000322 0.000512 0.000024 -0.000125 -0.001197 19 O 0.222187 -0.033633 -0.036902 0.002067 -0.000021 0.001617 20 O -0.036901 0.002067 0.222191 -0.033631 0.001615 -0.000021 21 C -0.051623 0.005375 -0.051622 0.005375 -0.000111 -0.000111 22 H 0.003992 0.000056 0.003991 0.000056 0.000001 0.000001 23 H 0.003623 -0.000342 0.003625 -0.000342 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.027822 0.000785 0.002388 -0.029302 0.004202 -0.006440 2 C -0.040415 0.002127 0.002224 0.365519 -0.038657 -0.033615 3 C 0.365531 -0.038669 -0.033611 -0.040420 0.002129 0.002220 4 C -0.029300 0.004201 -0.006435 -0.027816 0.000784 0.002390 5 H -0.000071 0.000016 0.000005 0.004988 -0.000184 -0.000014 6 H 0.004988 -0.000184 -0.000014 -0.000071 0.000016 0.000005 7 C -0.012408 0.000667 0.000512 -0.024602 -0.006924 0.002817 8 H 0.000165 -0.000561 0.000024 -0.003412 0.008098 -0.000322 9 C -0.024592 -0.006929 0.002816 -0.012408 0.000667 0.000512 10 H -0.003417 0.008103 -0.000322 0.000166 -0.000560 0.000024 11 H -0.049688 -0.001872 -0.001199 0.005548 -0.000183 -0.000125 12 H 0.005548 -0.000183 -0.000125 -0.049684 -0.001875 -0.001197 13 C 4.977410 0.366956 0.372291 0.338308 -0.030953 -0.035484 14 H 0.366956 0.662857 -0.042991 -0.030953 -0.013834 0.005078 15 H 0.372291 -0.042991 0.644027 -0.035481 0.005076 -0.012783 16 C 0.338308 -0.030953 -0.035481 4.977411 0.366961 0.372290 17 H -0.030953 -0.013834 0.005076 0.366961 0.662835 -0.042987 18 H -0.035484 0.005078 -0.012783 0.372290 -0.042987 0.644029 19 O 0.000272 -0.000006 -0.000001 0.000799 0.000192 -0.000044 20 O 0.000798 0.000192 -0.000044 0.000272 -0.000006 -0.000001 21 C -0.000023 -0.000011 0.000001 -0.000023 -0.000011 0.000001 22 H 0.000005 0.000000 0.000000 0.000005 0.000000 0.000000 23 H -0.000039 -0.000003 0.000002 -0.000039 -0.000003 0.000002 19 20 21 22 23 1 C 0.003014 0.002977 -0.000287 0.000448 -0.000762 2 C -0.032847 -0.000131 0.000281 -0.000129 0.001388 3 C -0.000130 -0.032839 0.000281 -0.000129 0.001387 4 C 0.002974 0.003015 -0.000287 0.000448 -0.000764 5 H 0.000171 -0.000045 -0.000266 -0.000004 0.001079 6 H -0.000045 0.000171 -0.000266 -0.000004 0.001078 7 C 0.222187 -0.036901 -0.051623 0.003992 0.003623 8 H -0.033633 0.002067 0.005375 0.000056 -0.000342 9 C -0.036902 0.222191 -0.051622 0.003991 0.003625 10 H 0.002067 -0.033631 0.005375 0.000056 -0.000342 11 H -0.000021 0.001615 -0.000111 0.000001 -0.000002 12 H 0.001617 -0.000021 -0.000111 0.000001 -0.000002 13 C 0.000272 0.000798 -0.000023 0.000005 -0.000039 14 H -0.000006 0.000192 -0.000011 0.000000 -0.000003 15 H -0.000001 -0.000044 0.000001 0.000000 0.000002 16 C 0.000799 0.000272 -0.000023 0.000005 -0.000039 17 H 0.000192 -0.000006 -0.000011 0.000000 -0.000003 18 H -0.000044 -0.000001 0.000001 0.000000 0.000002 19 O 8.254168 -0.040781 0.249491 -0.037268 -0.044560 20 O -0.040781 8.254156 0.249486 -0.037267 -0.044559 21 C 0.249491 0.249486 4.552304 0.366014 0.372105 22 H -0.037268 -0.037267 0.366014 0.652130 -0.061515 23 H -0.044560 -0.044559 0.372105 -0.061515 0.656600 Mulliken charges: 1 1 C -0.059668 2 C -0.127626 3 C -0.127640 4 C -0.059640 5 H 0.077638 6 H 0.077639 7 C 0.139244 8 H 0.122525 9 C 0.139270 10 H 0.122530 11 H 0.085204 12 H 0.085212 13 C -0.178062 14 H 0.085214 15 H 0.103641 16 C -0.178057 17 H 0.085219 18 H 0.103644 19 O -0.510714 20 O -0.510714 21 C 0.303928 22 H 0.109168 23 H 0.112046 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017970 2 C -0.042415 3 C -0.042436 4 C 0.017999 7 C 0.261769 9 C 0.261800 13 C 0.010793 16 C 0.010806 19 O -0.510714 20 O -0.510714 21 C 0.525142 Electronic spatial extent (au): = 1410.9026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4525 Y= 0.0000 Z= -0.6675 Tot= 0.8064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5636 YY= -66.3125 ZZ= -62.8135 XY= 0.0000 XZ= -3.8592 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0004 YY= -1.7493 ZZ= 1.7497 XY= 0.0000 XZ= -3.8592 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3085 YYY= 0.0007 ZZZ= -3.1581 XYY= 4.4023 XXY= 0.0004 XXZ= 2.2295 XZZ= -9.7460 YZZ= 0.0001 YYZ= -2.9920 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.5598 YYYY= -455.7534 ZZZZ= -374.9753 XXXY= 0.0001 XXXZ= -9.6089 YYYX= 0.0022 YYYZ= 0.0010 ZZZX= -10.5044 ZZZY= 0.0026 XXYY= -266.5248 XXZZ= -239.5335 YYZZ= -133.5055 XXYZ= -0.0012 YYXZ= -2.6789 ZZXY= -0.0008 N-N= 6.586030945678D+02 E-N=-2.482318495336D+03 KE= 4.958067619330D+02 1\1\GINC-CX1-102-19-1\SP\RB3LYP\6-31G(d,p)\C9H12O2\SCAN-USER-1\17-Nov- 2017\0\\# b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine\\ Title Card Required\\0,1\C,0,-0.600248,0.703832,1.452576\C,0,-0.990495 ,1.356674,0.291106\C,0,-0.990707,-1.356718,0.290892\C,0,-0.600374,-0.7 04114,1.452465\H,0,-0.138397,1.249144,2.270352\H,0,-0.138648,-1.249637 ,2.270172\C,0,0.622502,0.699677,-0.955836\H,0,0.295162,1.414376,-1.686 511\C,0,0.622518,-0.699674,-0.955856\H,0,0.295152,-1.41439,-1.686505\H ,0,-0.836484,-2.430122,0.18877\H,0,-0.836044,2.430055,0.189107\C,0,-2. 081035,-0.771144,-0.574378\H,0,-2.018289,-1.15666,-1.608785\H,0,-3.054 661,-1.136844,-0.182877\C,0,-2.081037,0.771416,-0.5741\H,0,-2.018596,1 .157312,-1.60838\H,0,-3.054551,1.136966,-0.182169\O,0,1.749226,1.16425 8,-0.243893\O,0,1.749212,-1.164253,-0.243866\C,0,2.403985,0.000006,0.3 28125\H,0,3.44954,-0.000001,-0.004379\H,0,2.237656,0.000015,1.413309\\ Version=ES64L-G09RevD.01\State=1-A\HF=-500.5027875\RMSD=2.901e-09\Dipo le=-0.1780178,-0.0000028,-0.2626239\Quadrupole=-0.0002932,-1.3005619,1 .3008552,0.0000313,2.8692517,-0.000057\PG=C01 [X(C9H12O2)]\\@ LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 5 minutes 9.9 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 4 Scr= 2 Normal termination of Gaussian 09 at Fri Nov 17 16:32:48 2017.