Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7256. 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: EM64W-G09RevD.01 13-Apr-2013 06-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\Energy2ndproductSJ1815.chk Default route: MaxDisk=10GB ------------------------------------------------------------ # 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 2.41486 0.63467 0. C 3.33052 -0.02579 0.80506 C 3.33039 2.70327 0.80457 C 2.41477 2.04242 -0.00022 H 1.87529 0.09401 -0.7752 H 3.43599 -1.10597 0.71474 H 3.43576 3.78342 0.7138 H 1.87506 2.58278 -0.77554 C 3.73214 0.55995 2.14343 H 4.70546 0.15549 2.44222 H 3.01678 0.19734 2.89466 C 3.73225 2.11812 2.14311 H 4.70571 2.52259 2.44144 H 3.01716 2.48113 2.89439 C 5.28301 0.64398 -0.24433 C 5.28298 2.03321 -0.24451 C 6.92863 1.3388 1.14519 H 5.03069 -0.00612 -1.06543 H 5.03073 2.6831 -1.0658 H 8.01203 1.33882 0.96672 H 6.72454 1.33892 2.22474 O 6.3404 0.19079 0.54099 O 6.34032 2.48665 0.54073 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.414861 0.634675 0.000000 2 6 0 3.330517 -0.025793 0.805062 3 6 0 3.330394 2.703272 0.804572 4 6 0 2.414768 2.042425 -0.000217 5 1 0 1.875289 0.094008 -0.775200 6 1 0 3.435991 -1.105974 0.714740 7 1 0 3.435763 3.783425 0.713797 8 1 0 1.875057 2.582780 -0.775539 9 6 0 3.732138 0.559946 2.143428 10 1 0 4.705462 0.155486 2.442217 11 1 0 3.016785 0.197340 2.894655 12 6 0 3.732246 2.118125 2.143110 13 1 0 4.705708 2.522593 2.441437 14 1 0 3.017158 2.481134 2.894394 15 6 0 5.283008 0.643981 -0.244327 16 6 0 5.282980 2.033210 -0.244512 17 6 0 6.928631 1.338803 1.145193 18 1 0 5.030687 -0.006116 -1.065434 19 1 0 5.030730 2.683103 -1.065804 20 1 0 8.012028 1.338819 0.966721 21 1 0 6.724538 1.338921 2.224736 22 8 0 6.340399 0.190787 0.540988 23 8 0 6.340317 2.486646 0.540732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386639 0.000000 3 C 2.400964 2.729065 0.000000 4 C 1.407750 2.400957 1.386642 0.000000 5 H 1.088299 2.151574 3.379537 2.165171 0.000000 6 H 2.140892 1.089070 3.811768 3.386219 2.468941 7 H 3.386203 3.811764 1.089070 2.140871 4.273639 8 H 2.165170 3.379544 2.151575 1.088299 2.488772 9 C 2.516960 1.515128 2.558863 2.920346 3.490469 10 H 3.382440 2.145603 3.326245 3.843605 4.285491 11 H 2.988746 2.124762 3.278184 3.485261 3.844675 12 C 2.920453 2.558934 1.515113 2.517008 4.007727 13 H 3.843544 3.326131 2.145568 3.382402 4.925043 14 H 3.485640 3.278442 2.124810 2.988999 4.524175 15 C 2.878550 2.315607 3.025487 3.200318 3.492398 16 C 3.200280 3.025427 2.315632 2.878612 3.956576 17 C 4.709712 3.863190 3.863303 4.709778 5.547404 18 H 2.896258 2.527790 3.705226 3.489160 3.170299 19 H 3.489236 3.705264 2.527816 2.896412 4.092025 20 H 5.723517 4.879021 4.879111 5.723578 6.499493 21 H 4.900891 3.923939 3.924096 4.900964 5.836492 22 O 3.987424 3.029197 3.929655 4.374019 4.656063 23 O 4.373945 3.929519 3.029220 3.987467 5.233820 6 7 8 9 10 6 H 0.000000 7 H 4.889399 0.000000 8 H 4.273681 2.468901 0.000000 9 C 2.214530 3.538714 4.007615 0.000000 10 H 2.487371 4.214441 4.925130 1.095547 0.000000 11 H 2.574178 4.218020 4.523736 1.098888 1.748737 12 C 3.538760 2.214512 3.490497 1.558179 2.211010 13 H 4.214281 2.487408 4.285457 2.211025 2.367107 14 H 4.218253 2.574140 3.844884 2.183142 2.909205 15 C 2.719122 3.766487 3.956673 2.848444 2.791004 16 C 3.766432 2.719158 3.492557 3.205913 3.328346 17 C 4.284946 4.285138 5.547549 3.438119 2.832841 18 H 2.630924 4.479963 4.091995 3.507628 3.526401 19 H 4.480026 2.630895 3.170582 4.061195 4.335996 20 H 5.194287 5.194446 6.499640 4.506522 3.809297 21 H 4.367166 4.367445 5.836634 3.093198 2.350422 22 O 3.185493 4.623183 5.233942 3.083361 2.507775 23 O 4.623019 3.185596 4.656217 3.617099 3.423843 11 12 13 14 15 11 H 0.000000 12 C 2.183144 0.000000 13 H 2.909410 1.095546 0.000000 14 H 2.283794 1.098888 1.748740 0.000000 15 C 3.897238 3.205904 3.328030 4.284948 0.000000 16 C 4.284907 2.848285 2.790531 3.897091 1.389229 17 C 4.434647 3.438031 2.832489 4.434439 2.263099 18 H 4.447415 4.061170 4.335680 5.091262 1.077269 19 H 5.091191 3.507476 3.525924 4.447295 2.212801 20 H 5.474701 4.506411 3.808918 5.474444 3.065451 21 H 3.936932 3.093159 2.350258 3.936719 2.942316 22 O 4.072616 3.617166 3.423630 4.672059 1.392904 23 O 4.672017 3.083092 2.507173 4.072240 2.264870 16 17 18 19 20 16 C 0.000000 17 C 2.263106 0.000000 18 H 2.212784 3.209029 0.000000 19 H 1.077270 3.209000 2.689219 0.000000 20 H 3.065447 1.097999 3.850571 3.850506 0.000000 21 H 2.942331 1.098666 3.937445 3.937444 1.800065 22 O 2.264877 1.424437 2.081996 3.241705 2.072093 23 O 1.392901 1.424440 3.241722 2.081963 2.072098 21 22 23 21 H 0.000000 22 O 2.073833 0.000000 23 O 2.073829 2.295859 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 2.109629 0.704067 -0.726565 2 6 0 1.193973 1.364535 0.078497 3 6 0 1.194096 -1.364530 0.078007 4 6 0 2.109722 -0.703683 -0.726782 5 1 0 2.649201 1.244734 -1.501765 6 1 0 1.088499 2.444716 -0.011825 7 1 0 1.088727 -2.444683 -0.012768 8 1 0 2.649433 -1.244038 -1.502104 9 6 0 0.792352 0.778796 1.416863 10 1 0 -0.180972 1.183256 1.715652 11 1 0 1.507705 1.141402 2.168090 12 6 0 0.792244 -0.779383 1.416545 13 1 0 -0.181218 -1.183851 1.714872 14 1 0 1.507332 -1.142392 2.167829 15 6 0 -0.758518 0.694761 -0.970892 16 6 0 -0.758490 -0.694468 -0.971077 17 6 0 -2.404141 -0.000061 0.418628 18 1 0 -0.506197 1.344858 -1.791999 19 1 0 -0.506240 -1.344361 -1.792369 20 1 0 -3.487538 -0.000077 0.240156 21 1 0 -2.200048 -0.000179 1.498171 22 8 0 -1.815909 1.147955 -0.185577 23 8 0 -1.815827 -1.147904 -0.185833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100540 1.0127333 0.9486737 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 650.5308012509 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= 1.01D-03 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) = -500.506557718 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0093 ********************************************************************** 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 -- -19.17733 -19.17733 -10.29303 -10.23910 -10.23852 Alpha occ. eigenvalues -- -10.18692 -10.18690 -10.18092 -10.18075 -10.16978 Alpha occ. eigenvalues -- -10.16928 -1.10751 -1.01349 -0.82946 -0.76602 Alpha occ. eigenvalues -- -0.73385 -0.72887 -0.64371 -0.61435 -0.60387 Alpha occ. eigenvalues -- -0.58450 -0.53193 -0.51118 -0.49353 -0.46933 Alpha occ. eigenvalues -- -0.44594 -0.44312 -0.44062 -0.40599 -0.39730 Alpha occ. eigenvalues -- -0.38945 -0.38383 -0.37317 -0.35543 -0.34890 Alpha occ. eigenvalues -- -0.32839 -0.31919 -0.31677 -0.28646 -0.19844 Alpha occ. eigenvalues -- -0.18609 Alpha virt. eigenvalues -- -0.00790 0.00938 0.08328 0.11216 0.11782 Alpha virt. eigenvalues -- 0.12115 0.12287 0.13509 0.14378 0.14525 Alpha virt. eigenvalues -- 0.16337 0.17111 0.17704 0.19253 0.19706 Alpha virt. eigenvalues -- 0.20297 0.22838 0.23567 0.24189 0.24801 Alpha virt. eigenvalues -- 0.30272 0.31179 0.32496 0.36857 0.42925 Alpha virt. eigenvalues -- 0.47092 0.47519 0.48512 0.50582 0.52009 Alpha virt. eigenvalues -- 0.54451 0.54453 0.54635 0.56767 0.57668 Alpha virt. eigenvalues -- 0.60371 0.60774 0.61217 0.63105 0.66143 Alpha virt. eigenvalues -- 0.67490 0.70390 0.71584 0.73553 0.74763 Alpha virt. eigenvalues -- 0.76588 0.78424 0.78693 0.79519 0.81895 Alpha virt. eigenvalues -- 0.83452 0.83580 0.84754 0.85944 0.86331 Alpha virt. eigenvalues -- 0.86755 0.87180 0.87893 0.90052 0.91433 Alpha virt. eigenvalues -- 0.92327 0.94148 0.99477 1.00062 1.01385 Alpha virt. eigenvalues -- 1.01449 1.07503 1.08760 1.09973 1.13502 Alpha virt. eigenvalues -- 1.13657 1.17456 1.19329 1.23486 1.25389 Alpha virt. eigenvalues -- 1.32750 1.33175 1.35384 1.37470 1.37672 Alpha virt. eigenvalues -- 1.39051 1.42757 1.45721 1.46319 1.53797 Alpha virt. eigenvalues -- 1.58190 1.62009 1.66199 1.68180 1.70183 Alpha virt. eigenvalues -- 1.71815 1.72714 1.75050 1.81992 1.84664 Alpha virt. eigenvalues -- 1.85672 1.85779 1.86564 1.89149 1.90850 Alpha virt. eigenvalues -- 1.93093 1.93661 1.93909 1.94808 1.94959 Alpha virt. eigenvalues -- 1.97417 2.01391 2.01599 2.04233 2.05412 Alpha virt. eigenvalues -- 2.05636 2.07240 2.09037 2.13088 2.14951 Alpha virt. eigenvalues -- 2.21241 2.25793 2.26420 2.27461 2.29506 Alpha virt. eigenvalues -- 2.30031 2.32856 2.33022 2.35584 2.36945 Alpha virt. eigenvalues -- 2.39116 2.42053 2.43304 2.44344 2.44759 Alpha virt. eigenvalues -- 2.45515 2.48093 2.48208 2.50058 2.53479 Alpha virt. eigenvalues -- 2.54110 2.55574 2.58398 2.59428 2.60018 Alpha virt. eigenvalues -- 2.60633 2.63056 2.63863 2.69989 2.72514 Alpha virt. eigenvalues -- 2.73413 2.75281 2.77379 2.77764 2.81024 Alpha virt. eigenvalues -- 2.82501 2.84992 2.85769 2.89659 2.93376 Alpha virt. eigenvalues -- 2.95517 2.97128 3.04642 3.07429 3.11270 Alpha virt. eigenvalues -- 3.24133 3.24914 3.26397 3.26604 3.27870 Alpha virt. eigenvalues -- 3.32454 3.36773 3.40004 3.42925 3.47342 Alpha virt. eigenvalues -- 3.55417 3.63679 3.75509 4.05845 4.18841 Alpha virt. eigenvalues -- 4.21452 4.35420 4.41720 4.49111 4.52759 Alpha virt. eigenvalues -- 4.57689 4.65410 4.82657 5.03523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.861688 0.547164 -0.048907 0.510502 0.376850 -0.040980 2 C 0.547164 4.970187 -0.023889 -0.048911 -0.050087 0.372332 3 C -0.048907 -0.023889 4.970165 0.547177 0.005941 0.000125 4 C 0.510502 -0.048911 0.547177 4.861663 -0.049939 0.007406 5 H 0.376850 -0.050087 0.005941 -0.049939 0.655608 -0.008608 6 H -0.040980 0.372332 0.000125 0.007406 -0.008608 0.644782 7 H 0.007407 0.000125 0.372329 -0.040980 -0.000151 -0.000005 8 H -0.049941 0.005941 -0.050085 0.376850 -0.007946 -0.000151 9 C -0.028160 0.372360 -0.034954 -0.029509 0.005501 -0.049691 10 H 0.003691 -0.033654 0.001530 0.001084 -0.000208 -0.001270 11 H -0.006007 -0.039831 0.002440 0.001723 -0.000043 -0.000932 12 C -0.029510 -0.034946 0.372365 -0.028161 -0.000095 0.005231 13 H 0.001084 0.001528 -0.033662 0.003690 0.000017 -0.000161 14 H 0.001721 0.002442 -0.039822 -0.006003 -0.000001 -0.000120 15 C -0.017584 0.111003 -0.006939 -0.022193 0.000515 -0.008780 16 C -0.022199 -0.006937 0.111005 -0.017577 -0.000047 0.001163 17 C -0.000122 0.000220 0.000220 -0.000122 0.000000 -0.000030 18 H -0.004310 -0.018059 0.001011 0.002061 0.000356 -0.000737 19 H 0.002061 0.001011 -0.018058 -0.004310 0.000019 -0.000034 20 H 0.000006 -0.000071 -0.000071 0.000006 0.000000 0.000000 21 H -0.000063 0.000694 0.000694 -0.000063 0.000000 0.000012 22 O 0.000578 -0.010469 -0.000375 0.000480 -0.000014 0.000527 23 O 0.000480 -0.000375 -0.010467 0.000578 0.000001 -0.000012 7 8 9 10 11 12 1 C 0.007407 -0.049941 -0.028160 0.003691 -0.006007 -0.029510 2 C 0.000125 0.005941 0.372360 -0.033654 -0.039831 -0.034946 3 C 0.372329 -0.050085 -0.034954 0.001530 0.002440 0.372365 4 C -0.040980 0.376850 -0.029509 0.001084 0.001723 -0.028161 5 H -0.000151 -0.007946 0.005501 -0.000208 -0.000043 -0.000095 6 H -0.000005 -0.000151 -0.049691 -0.001270 -0.000932 0.005231 7 H 0.644791 -0.008609 0.005232 -0.000161 -0.000120 -0.049693 8 H -0.008609 0.655608 -0.000095 0.000017 -0.000001 0.005501 9 C 0.005232 -0.000095 4.950889 0.362116 0.385520 0.337812 10 H -0.000161 0.000017 0.362116 0.642315 -0.042496 -0.028220 11 H -0.000120 -0.000001 0.385520 -0.042496 0.636296 -0.033955 12 C -0.049693 0.005501 0.337812 -0.028220 -0.033955 4.950896 13 H -0.001268 -0.000208 -0.028218 -0.013657 0.004598 0.362110 14 H -0.000935 -0.000043 -0.033957 0.004597 -0.014113 0.385520 15 C 0.001163 -0.000047 -0.004326 -0.010650 0.001956 -0.014218 16 C -0.008780 0.000515 -0.014220 0.000501 0.000377 -0.004324 17 C -0.000030 0.000000 -0.000342 -0.000738 -0.000020 -0.000343 18 H -0.000034 0.000019 0.000382 0.000546 -0.000065 0.000291 19 H -0.000736 0.000356 0.000291 -0.000049 0.000004 0.000381 20 H 0.000000 0.000000 0.000058 0.000250 -0.000002 0.000058 21 H 0.000012 0.000000 0.000445 -0.002354 0.000088 0.000448 22 O -0.000012 0.000001 -0.005025 0.012956 0.000030 0.000379 23 O 0.000527 -0.000014 0.000380 0.000136 -0.000027 -0.005037 13 14 15 16 17 18 1 C 0.001084 0.001721 -0.017584 -0.022199 -0.000122 -0.004310 2 C 0.001528 0.002442 0.111003 -0.006937 0.000220 -0.018059 3 C -0.033662 -0.039822 -0.006939 0.111005 0.000220 0.001011 4 C 0.003690 -0.006003 -0.022193 -0.017577 -0.000122 0.002061 5 H 0.000017 -0.000001 0.000515 -0.000047 0.000000 0.000356 6 H -0.000161 -0.000120 -0.008780 0.001163 -0.000030 -0.000737 7 H -0.001268 -0.000935 0.001163 -0.008780 -0.000030 -0.000034 8 H -0.000208 -0.000043 -0.000047 0.000515 0.000000 0.000019 9 C -0.028218 -0.033957 -0.004326 -0.014220 -0.000342 0.000382 10 H -0.013657 0.004597 -0.010650 0.000501 -0.000738 0.000546 11 H 0.004598 -0.014113 0.001956 0.000377 -0.000020 -0.000065 12 C 0.362110 0.385520 -0.014218 -0.004324 -0.000343 0.000291 13 H 0.642312 -0.042498 0.000501 -0.010664 -0.000740 -0.000049 14 H -0.042498 0.636299 0.000377 0.001957 -0.000020 0.000004 15 C 0.000501 0.000377 4.864265 0.488644 -0.056771 0.393108 16 C -0.010664 0.001957 0.488644 4.864301 -0.056771 -0.041865 17 C -0.000740 -0.000020 -0.056771 -0.056771 4.546044 0.005432 18 H -0.000049 0.000004 0.393108 -0.041865 0.005432 0.570371 19 H 0.000547 -0.000065 -0.041863 0.393110 0.005433 -0.000311 20 H 0.000250 -0.000002 0.003839 0.003838 0.376647 0.000070 21 H -0.002357 0.000088 0.004757 0.004759 0.371300 -0.000396 22 O 0.000137 -0.000027 0.228131 -0.039967 0.255580 -0.035628 23 O 0.012972 0.000030 -0.039967 0.228123 0.255573 0.002525 19 20 21 22 23 1 C 0.002061 0.000006 -0.000063 0.000578 0.000480 2 C 0.001011 -0.000071 0.000694 -0.010469 -0.000375 3 C -0.018058 -0.000071 0.000694 -0.000375 -0.010467 4 C -0.004310 0.000006 -0.000063 0.000480 0.000578 5 H 0.000019 0.000000 0.000000 -0.000014 0.000001 6 H -0.000034 0.000000 0.000012 0.000527 -0.000012 7 H -0.000736 0.000000 0.000012 -0.000012 0.000527 8 H 0.000356 0.000000 0.000000 0.000001 -0.000014 9 C 0.000291 0.000058 0.000445 -0.005025 0.000380 10 H -0.000049 0.000250 -0.002354 0.012956 0.000136 11 H 0.000004 -0.000002 0.000088 0.000030 -0.000027 12 C 0.000381 0.000058 0.000448 0.000379 -0.005037 13 H 0.000547 0.000250 -0.002357 0.000137 0.012972 14 H -0.000065 -0.000002 0.000088 -0.000027 0.000030 15 C -0.041863 0.003839 0.004757 0.228131 -0.039967 16 C 0.393110 0.003838 0.004759 -0.039967 0.228123 17 C 0.005433 0.376647 0.371300 0.255580 0.255573 18 H -0.000311 0.000070 -0.000396 -0.035628 0.002525 19 H 0.570371 0.000070 -0.000396 0.002525 -0.035631 20 H 0.000070 0.650736 -0.074181 -0.035164 -0.035162 21 H -0.000396 -0.074181 0.698685 -0.050740 -0.050743 22 O 0.002525 -0.035164 -0.050740 8.207424 -0.042263 23 O -0.035631 -0.035162 -0.050743 -0.042263 8.207431 Mulliken charges: 1 1 C -0.065451 2 C -0.117778 3 C -0.117773 4 C -0.065453 5 H 0.072331 6 H 0.079934 7 H 0.079930 8 H 0.072332 9 C -0.192490 10 H 0.103718 11 H 0.104580 12 C -0.192490 13 H 0.103734 14 H 0.104572 15 C 0.125077 16 C 0.125055 17 C 0.299599 18 H 0.125279 19 H 0.125276 20 H 0.108824 21 H 0.099314 22 O -0.489062 23 O -0.489058 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006880 2 C -0.037844 3 C -0.037843 4 C 0.006879 9 C 0.015808 12 C 0.015816 15 C 0.250356 16 C 0.250332 17 C 0.507737 22 O -0.489062 23 O -0.489058 Electronic spatial extent (au): = 1462.9236 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2984 Y= 0.0000 Z= -0.2275 Tot= 0.3752 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0472 YY= -66.2990 ZZ= -61.1204 XY= 0.0004 XZ= -2.5604 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5584 YY= -1.8101 ZZ= 3.3685 XY= 0.0004 XZ= -2.5604 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.4407 YYY= 0.0024 ZZZ= -4.4562 XYY= 4.5432 XXY= -0.0018 XXZ= 2.4215 XZZ= -4.3521 YZZ= -0.0005 YYZ= -4.5892 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.2826 YYYY= -454.6709 ZZZZ= -401.3027 XXXY= 0.0036 XXXZ= -24.9471 YYYX= 0.0003 YYYZ= -0.0008 ZZZX= 1.5286 ZZZY= 0.0019 XXYY= -270.6056 XXZZ= -230.8233 YYZZ= -137.2065 XXYZ= -0.0029 YYXZ= -2.4472 ZZXY= -0.0012 N-N= 6.505308012509D+02 E-N=-2.466067602245D+03 KE= 4.958713781408D+02 1|1| IMPERIAL COLLEGE-CHWS-290|SP|RB3LYP|6-31G(d,p)|C9H12O2|SJ1815|06- Feb-2018|0||# b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,0,2.41486066,0.63467491,0.|C,0,3.330516 66,-0.02579309,0.805062|C,0,3.33039366,2.70327191,0.804572|C,0,2.41476 766,2.04242491,-0.000217|H,0,1.87528866,0.09400791,-0.7752|H,0,3.43599 066,-1.10597409,0.71474|H,0,3.43576266,3.78342491,0.713797|H,0,1.87505 666,2.58277991,-0.775539|C,0,3.73213766,0.55994591,2.143428|H,0,4.7054 6166,0.15548591,2.442217|H,0,3.01678466,0.19733991,2.894655|C,0,3.7322 4566,2.11812491,2.14311|H,0,4.70570766,2.52259291,2.441437|H,0,3.01715 766,2.48113391,2.894394|C,0,5.28300766,0.64398091,-0.244327|C,0,5.2829 7966,2.03320991,-0.244512|C,0,6.92863066,1.33880291,1.145193|H,0,5.030 68666,-0.00611609,-1.065434|H,0,5.03072966,2.68310291,-1.065804|H,0,8. 01202766,1.33881891,0.966721|H,0,6.72453766,1.33892091,2.224736|O,0,6. 34039866,0.19078691,0.540988|O,0,6.34031666,2.48664591,0.540732||Versi on=EM64W-G09RevD.01|State=1-A|HF=-500.5065577|RMSD=3.412e-009|Dipole=0 .1173953,-0.000012,-0.0895185|Quadrupole=-1.158597,-1.3457942,2.504391 2,0.0003114,1.9035798,0.0005032|PG=C01 [X(C9H12O2)]||@ KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891 Job cpu time: 0 days 0 hours 2 minutes 16.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 13:11:37 2018.