Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 700. 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 17-Mar-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts3\TS ENDO FINAL B3LYP sp.chk Default route: MaxDisk=10GB ----------------------------------------------------- # rb3lyp/6-31g(d,p) geom=connectivity genchk pop=full ----------------------------------------------------- 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=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.81343 -0.70534 1.46651 C -1.10151 -1.36599 0.28605 C -1.10134 1.36597 0.28605 C -0.81339 0.7053 1.46654 H -0.37275 -1.24518 2.29987 H -0.3727 1.24509 2.29991 C -2.08251 -0.77851 -0.7068 H -1.88495 -1.17168 -1.71222 H -3.08612 -1.1393 -0.44639 C -2.08239 0.77859 -0.70683 H -1.88471 1.17168 -1.71226 H -3.08596 1.13955 -0.4465 H -0.963 2.44434 0.23815 H -0.96318 -2.44435 0.23811 C 0.75428 0.692 -0.88876 H 0.44648 1.34363 -1.69439 C 0.75429 -0.6919 -0.88891 H 0.44637 -1.34343 -1.69456 O 1.7973 1.14405 -0.08387 O 1.79724 -1.14409 -0.08404 C 2.58791 -0.00009 0.20742 H 2.85678 -0.00017 1.26768 H 3.49602 -0.00009 -0.42174 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813428 -0.705340 1.466513 2 6 0 -1.101509 -1.365987 0.286054 3 6 0 -1.101342 1.365972 0.286048 4 6 0 -0.813390 0.705298 1.466535 5 1 0 -0.372751 -1.245177 2.299866 6 1 0 -0.372699 1.245092 2.299906 7 6 0 -2.082510 -0.778507 -0.706801 8 1 0 -1.884954 -1.171679 -1.712223 9 1 0 -3.086117 -1.139298 -0.446393 10 6 0 -2.082394 0.778591 -0.706833 11 1 0 -1.884713 1.171683 -1.712263 12 1 0 -3.085955 1.139554 -0.446497 13 1 0 -0.962997 2.444340 0.238148 14 1 0 -0.963181 -2.444354 0.238105 15 6 0 0.754279 0.691997 -0.888764 16 1 0 0.446480 1.343630 -1.694389 17 6 0 0.754291 -0.691895 -0.888905 18 1 0 0.446370 -1.343429 -1.694557 19 8 0 1.797299 1.144045 -0.083870 20 8 0 1.797235 -1.144091 -0.084036 21 6 0 2.587911 -0.000087 0.207419 22 1 0 2.856780 -0.000165 1.267677 23 1 0 3.496018 -0.000086 -0.421738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383087 0.000000 3 C 2.401401 2.731959 0.000000 4 C 1.410638 2.401410 1.383097 0.000000 5 H 1.086323 2.145023 3.377041 2.166323 0.000000 6 H 2.166327 3.377055 2.145031 1.086321 2.490269 7 C 2.517780 1.514350 2.558756 2.921598 3.490144 8 H 3.386739 2.155146 3.323674 3.843930 4.288242 9 H 3.002107 2.127566 3.279052 3.496729 3.862060 10 C 2.921602 2.558745 1.514362 2.517791 4.007338 11 H 3.843889 3.323620 2.155149 3.386740 4.921831 12 H 3.496801 3.279084 2.127575 3.002136 4.537723 13 H 3.384041 3.813145 1.088261 2.134381 4.267506 14 H 2.134381 1.088260 3.813131 3.384049 2.457131 15 C 3.155564 3.009891 2.297336 2.829346 3.897461 16 H 3.972021 3.696004 2.513639 3.462106 4.829817 17 C 2.829473 2.297591 3.009768 3.155609 3.427040 18 H 3.462169 2.513813 3.695817 3.972000 4.078729 19 O 3.555251 3.852297 2.930565 3.067890 4.012443 20 O 3.067942 2.930686 3.852159 3.555260 3.225220 21 C 3.694835 3.934932 3.934830 3.694833 3.833289 22 H 3.742624 4.300826 4.300774 3.742642 3.611833 23 H 4.757541 4.848083 4.847968 4.757535 4.891294 6 7 8 9 10 6 H 0.000000 7 C 4.007330 0.000000 8 H 4.921877 1.097491 0.000000 9 H 4.537633 1.097820 1.745327 0.000000 10 C 3.490152 1.557098 2.203031 2.180272 0.000000 11 H 4.288249 2.203025 2.343362 2.895934 1.097492 12 H 3.862075 2.180279 2.895905 2.278852 1.097818 13 H 2.457131 3.540195 4.210647 4.221220 2.218278 14 H 4.267517 2.218286 2.504625 2.584292 3.540186 15 C 3.426895 3.200448 3.334205 4.277613 2.843820 16 H 4.078622 3.445952 3.429677 4.494626 2.773038 17 C 3.897504 2.843959 2.806004 3.891622 3.200353 18 H 4.829808 2.773091 2.337709 3.752072 3.445753 19 O 3.225134 4.374605 4.644685 5.403039 3.946347 20 O 4.012479 3.946379 4.026198 4.896780 4.374483 21 C 3.833299 4.822299 5.006413 5.824076 4.822234 22 H 3.611883 5.375962 5.721564 6.289172 5.375927 23 H 4.891297 5.639785 5.656221 6.680038 5.639707 11 12 13 14 15 11 H 0.000000 12 H 1.745330 0.000000 13 H 2.504660 2.584213 0.000000 14 H 4.210568 4.221285 4.888694 0.000000 15 C 2.805803 3.891440 2.699940 3.749160 0.000000 16 H 2.337594 3.751930 2.633038 4.480011 1.080924 17 C 3.333944 4.277548 3.749039 2.700180 1.383892 18 H 3.429293 4.494461 4.479828 2.633259 2.210672 19 O 4.026120 4.896702 3.068175 4.538780 1.392872 20 O 4.644424 5.402958 4.538669 3.068282 2.259771 21 C 5.006255 5.824014 4.311046 4.311106 2.245619 22 H 5.721453 6.289153 4.650401 4.650396 3.090281 23 H 5.656038 6.679952 5.127717 5.127796 2.866047 16 17 18 19 20 16 H 0.000000 17 C 2.210637 0.000000 18 H 2.687059 1.080920 0.000000 19 O 2.111473 2.259784 3.256816 0.000000 20 O 3.256767 1.392849 2.111480 2.288136 0.000000 21 C 3.163570 2.245593 3.163586 1.420899 1.420866 22 H 4.048354 3.090274 4.048366 2.063588 2.063572 23 H 3.567197 2.865992 3.567211 2.075774 2.075730 21 22 23 21 C 0.000000 22 H 1.093818 0.000000 23 H 1.104761 1.806308 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 -0.813428 -0.705340 1.466513 2 6 0 -1.101509 -1.365987 0.286054 3 6 0 -1.101342 1.365972 0.286048 4 6 0 -0.813390 0.705298 1.466535 5 1 0 -0.372751 -1.245177 2.299866 6 1 0 -0.372699 1.245092 2.299906 7 6 0 -2.082510 -0.778507 -0.706801 8 1 0 -1.884954 -1.171679 -1.712223 9 1 0 -3.086117 -1.139298 -0.446393 10 6 0 -2.082394 0.778591 -0.706833 11 1 0 -1.884713 1.171683 -1.712263 12 1 0 -3.085955 1.139554 -0.446497 13 1 0 -0.962997 2.444340 0.238148 14 1 0 -0.963181 -2.444354 0.238105 15 6 0 0.754279 0.691997 -0.888764 16 1 0 0.446480 1.343630 -1.694389 17 6 0 0.754291 -0.691895 -0.888905 18 1 0 0.446370 -1.343429 -1.694557 19 8 0 1.797299 1.144045 -0.083870 20 8 0 1.797235 -1.144091 -0.084036 21 6 0 2.587911 -0.000087 0.207419 22 1 0 2.856780 -0.000165 1.267677 23 1 0 3.496018 -0.000086 -0.421738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547337 0.9995242 0.9277765 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 649.2875681418 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= 1.02D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.508413156 A.U. after 15 cycles NFock= 15 Conv=0.44D-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 -- -19.16865 -19.16864 -10.28694 -10.23782 -10.23722 Alpha occ. eigenvalues -- -10.18601 -10.18584 -10.18529 -10.18528 -10.16932 Alpha occ. eigenvalues -- -10.16883 -1.10231 -1.00661 -0.83110 -0.76122 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60759 -0.60665 Alpha occ. eigenvalues -- -0.58523 -0.52829 -0.50015 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45282 -0.45078 -0.43964 -0.40883 -0.39687 Alpha occ. eigenvalues -- -0.38822 -0.37931 -0.36245 -0.35101 -0.34586 Alpha occ. eigenvalues -- -0.32861 -0.32225 -0.31698 -0.27483 -0.19686 Alpha occ. eigenvalues -- -0.19093 Alpha virt. eigenvalues -- -0.00521 0.01463 0.08098 0.10833 0.11236 Alpha virt. eigenvalues -- 0.11973 0.13047 0.13363 0.14442 0.15432 Alpha virt. eigenvalues -- 0.16934 0.17140 0.17500 0.17942 0.19728 Alpha virt. eigenvalues -- 0.20328 0.21186 0.24221 0.24229 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31537 0.32651 0.37445 0.43294 Alpha virt. eigenvalues -- 0.46834 0.47946 0.48354 0.50194 0.52856 Alpha virt. eigenvalues -- 0.53155 0.54532 0.56818 0.57170 0.57438 Alpha virt. eigenvalues -- 0.57987 0.60481 0.61712 0.64312 0.64993 Alpha virt. eigenvalues -- 0.67850 0.68525 0.71909 0.73182 0.73723 Alpha virt. eigenvalues -- 0.75663 0.79309 0.80006 0.81203 0.82549 Alpha virt. eigenvalues -- 0.83240 0.83401 0.84291 0.84681 0.86688 Alpha virt. eigenvalues -- 0.86854 0.87826 0.88319 0.88586 0.90384 Alpha virt. eigenvalues -- 0.93420 0.93753 0.96259 0.97253 1.00717 Alpha virt. eigenvalues -- 1.03545 1.05394 1.10861 1.10925 1.12780 Alpha virt. eigenvalues -- 1.13932 1.17505 1.18893 1.24359 1.26859 Alpha virt. eigenvalues -- 1.29166 1.29974 1.35116 1.35529 1.39204 Alpha virt. eigenvalues -- 1.41891 1.43946 1.46725 1.52504 1.53453 Alpha virt. eigenvalues -- 1.58713 1.61228 1.63177 1.67228 1.69165 Alpha virt. eigenvalues -- 1.69284 1.72604 1.75017 1.82863 1.84219 Alpha virt. eigenvalues -- 1.84837 1.87497 1.87889 1.89311 1.89464 Alpha virt. eigenvalues -- 1.92898 1.92918 1.94403 1.94934 1.96435 Alpha virt. eigenvalues -- 1.97912 2.00676 2.00979 2.04419 2.04460 Alpha virt. eigenvalues -- 2.05551 2.08378 2.10159 2.14052 2.17035 Alpha virt. eigenvalues -- 2.17829 2.24472 2.24963 2.26374 2.27698 Alpha virt. eigenvalues -- 2.29989 2.32020 2.33737 2.36658 2.37549 Alpha virt. eigenvalues -- 2.38344 2.41930 2.42923 2.45239 2.45487 Alpha virt. eigenvalues -- 2.47735 2.48474 2.49922 2.53074 2.54298 Alpha virt. eigenvalues -- 2.55444 2.55599 2.58406 2.59134 2.59524 Alpha virt. eigenvalues -- 2.61308 2.62670 2.65631 2.70683 2.73183 Alpha virt. eigenvalues -- 2.74072 2.74489 2.76871 2.77475 2.77828 Alpha virt. eigenvalues -- 2.78803 2.85035 2.86851 2.89115 2.92681 Alpha virt. eigenvalues -- 2.96295 2.98241 3.05993 3.08745 3.13859 Alpha virt. eigenvalues -- 3.23253 3.24278 3.25492 3.27215 3.28326 Alpha virt. eigenvalues -- 3.33203 3.35736 3.40857 3.41619 3.46804 Alpha virt. eigenvalues -- 3.54319 3.64618 3.76094 4.06086 4.19339 Alpha virt. eigenvalues -- 4.25304 4.38479 4.40767 4.48632 4.50534 Alpha virt. eigenvalues -- 4.58255 4.69347 4.78008 5.04297 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16865 -19.16864 -10.28694 -10.23782 -10.23722 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 2 2S 0.00007 -0.00003 -0.00003 -0.00022 0.00033 3 2PX 0.00007 0.00001 -0.00004 -0.00010 0.00005 4 2PY -0.00001 0.00000 -0.00002 -0.00005 -0.00003 5 2PZ -0.00002 -0.00001 -0.00004 0.00013 -0.00014 6 3S -0.00086 0.00039 0.00061 0.00019 -0.00044 7 3PX -0.00011 0.00003 0.00005 0.00014 -0.00042 8 3PY -0.00028 0.00011 -0.00014 0.00020 -0.00129 9 3PZ 0.00031 -0.00007 -0.00014 -0.00013 -0.00061 10 4XX 0.00008 0.00000 -0.00003 -0.00016 0.00016 11 4YY 0.00005 0.00001 0.00000 -0.00014 0.00015 12 4ZZ 0.00004 0.00000 0.00001 -0.00017 0.00014 13 4XY -0.00001 0.00001 -0.00002 0.00004 -0.00009 14 4XZ -0.00002 -0.00001 0.00002 -0.00004 0.00002 15 4YZ 0.00001 0.00000 -0.00001 0.00006 -0.00001 16 2 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00026 17 2S -0.00013 -0.00003 0.00008 -0.00039 0.00096 18 2PX 0.00004 0.00003 0.00004 -0.00007 0.00005 19 2PY 0.00000 -0.00001 0.00003 -0.00005 0.00012 20 2PZ 0.00003 0.00002 0.00002 -0.00002 0.00005 21 3S 0.00106 0.00008 -0.00055 0.00139 -0.00430 22 3PX -0.00012 -0.00012 -0.00021 0.00081 -0.00127 23 3PY 0.00042 0.00001 -0.00039 0.00029 -0.00142 24 3PZ -0.00031 -0.00019 -0.00034 -0.00002 -0.00039 25 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 26 4YY 0.00000 -0.00002 0.00004 -0.00022 0.00034 27 4ZZ 0.00000 0.00000 0.00002 -0.00011 0.00023 28 4XY -0.00001 0.00000 -0.00002 0.00007 -0.00012 29 4XZ 0.00002 0.00000 -0.00002 -0.00009 0.00010 30 4YZ -0.00001 -0.00001 -0.00001 0.00000 0.00001 31 3 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00026 32 2S 0.00004 -0.00013 0.00008 -0.00039 -0.00096 33 2PX 0.00000 0.00005 0.00004 -0.00007 -0.00005 34 2PY 0.00001 0.00001 -0.00003 0.00005 0.00012 35 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 36 3S -0.00050 0.00094 -0.00055 0.00139 0.00430 37 3PX -0.00004 -0.00017 -0.00021 0.00081 0.00127 38 3PY 0.00022 -0.00036 0.00039 -0.00029 -0.00142 39 3PZ 0.00001 -0.00037 -0.00034 -0.00002 0.00039 40 4XX -0.00002 0.00003 0.00004 -0.00002 -0.00012 41 4YY -0.00001 -0.00001 0.00004 -0.00022 -0.00034 42 4ZZ 0.00000 0.00000 0.00002 -0.00011 -0.00023 43 4XY 0.00000 0.00001 0.00002 -0.00007 -0.00012 44 4XZ -0.00001 0.00001 -0.00002 -0.00009 -0.00010 45 4YZ 0.00000 0.00002 0.00001 0.00000 0.00001 46 4 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 47 2S -0.00006 0.00005 -0.00003 -0.00022 -0.00033 48 2PX -0.00003 0.00006 -0.00004 -0.00010 -0.00005 49 2PY 0.00000 0.00001 0.00002 0.00005 -0.00003 50 2PZ 0.00000 -0.00003 -0.00004 0.00013 0.00014 51 3S 0.00079 -0.00051 0.00061 0.00019 0.00044 52 3PX 0.00008 -0.00007 0.00005 0.00014 0.00042 53 3PY -0.00025 0.00018 0.00014 -0.00020 -0.00129 54 3PZ -0.00023 0.00022 -0.00014 -0.00013 0.00061 55 4XX -0.00004 0.00007 -0.00003 -0.00016 -0.00016 56 4YY -0.00002 0.00005 0.00000 -0.00014 -0.00015 57 4ZZ -0.00002 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0.00281 115 3PZ 0.00646 116 12 H 1S 0.53340 117 2S 0.34684 118 3PX 0.00652 119 3PY 0.00279 120 3PZ 0.00274 121 13 H 1S 0.53782 122 2S 0.36760 123 3PX 0.00279 124 3PY 0.00785 125 3PZ 0.00214 126 14 H 1S 0.53782 127 2S 0.36761 128 3PX 0.00279 129 3PY 0.00785 130 3PZ 0.00214 131 15 C 1S 1.99226 132 2S 0.70639 133 2PX 0.60574 134 2PY 0.75263 135 2PZ 0.64093 136 3S 0.47666 137 3PX 0.26580 138 3PY 0.16790 139 3PZ 0.24145 140 4XX -0.00764 141 4YY 0.00028 142 4ZZ -0.00839 143 4XY 0.01199 144 4XZ 0.01159 145 4YZ 0.01242 146 16 H 1S 0.53366 147 2S 0.33539 148 3PX 0.00314 149 3PY 0.00425 150 3PZ 0.00604 151 17 C 1S 1.99226 152 2S 0.70639 153 2PX 0.60575 154 2PY 0.75262 155 2PZ 0.64094 156 3S 0.47664 157 3PX 0.26581 158 3PY 0.16789 159 3PZ 0.24145 160 4XX -0.00765 161 4YY 0.00028 162 4ZZ -0.00839 163 4XY 0.01199 164 4XZ 0.01159 165 4YZ 0.01242 166 18 H 1S 0.53366 167 2S 0.33539 168 3PX 0.00314 169 3PY 0.00425 170 3PZ 0.00604 171 19 O 1S 1.99235 172 2S 0.89707 173 2PX 0.90383 174 2PY 0.96602 175 2PZ 1.04384 176 3S 1.02151 177 3PX 0.49056 178 3PY 0.56388 179 3PZ 0.60447 180 4XX 0.00234 181 4YY -0.00214 182 4ZZ -0.00826 183 4XY 0.00883 184 4XZ 0.00471 185 4YZ 0.00587 186 20 O 1S 1.99235 187 2S 0.89707 188 2PX 0.90384 189 2PY 0.96605 190 2PZ 1.04382 191 3S 1.02149 192 3PX 0.49055 193 3PY 0.56388 194 3PZ 0.60444 195 4XX 0.00234 196 4YY -0.00214 197 4ZZ -0.00825 198 4XY 0.00883 199 4XZ 0.00471 200 4YZ 0.00587 201 21 C 1S 1.99198 202 2S 0.71897 203 2PX 0.67301 204 2PY 0.53289 205 2PZ 0.76892 206 3S 0.41932 207 3PX 0.17454 208 3PY 0.09461 209 3PZ 0.26936 210 4XX -0.00121 211 4YY 0.00390 212 4ZZ -0.00472 213 4XY 0.02522 214 4XZ 0.01519 215 4YZ 0.01255 216 22 H 1S 0.54565 217 2S 0.33170 218 3PX 0.00209 219 3PY 0.00107 220 3PZ 0.00775 221 23 H 1S 0.54475 222 2S 0.35761 223 3PX 0.00574 224 3PY 0.00116 225 3PZ 0.00379 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.818194 0.559821 -0.045069 0.516039 0.376925 -0.048267 2 C 0.559821 4.967412 -0.024168 -0.045073 -0.047152 0.005745 3 C -0.045069 -0.024168 4.967455 0.559796 0.005745 -0.047151 4 C 0.516039 -0.045073 0.559796 4.818235 -0.048269 0.376926 5 H 0.376925 -0.047152 0.005745 -0.048269 0.643507 -0.007615 6 H -0.048267 0.005745 -0.047151 0.376926 -0.007615 0.643502 7 C -0.029261 0.370121 -0.037141 -0.028517 0.005446 -0.000059 8 H 0.003701 -0.037316 0.001760 0.000902 -0.000195 0.000016 9 H -0.005954 -0.035078 0.002363 0.001868 -0.000057 -0.000001 10 C -0.028519 -0.037141 0.370106 -0.029258 -0.000059 0.005446 11 H 0.000902 0.001760 -0.037322 0.003701 0.000016 -0.000195 12 H 0.001868 0.002363 -0.035071 -0.005953 -0.000001 -0.000057 13 H 0.007071 0.000183 0.372394 -0.037078 -0.000153 -0.008518 14 H -0.037078 0.372396 0.000183 0.007071 -0.008518 -0.000153 15 C -0.027193 -0.006193 0.112024 -0.014385 0.000268 -0.000076 16 H 0.001155 0.001523 -0.024679 -0.000231 0.000012 -0.000106 17 C -0.014368 0.111997 -0.006198 -0.027201 -0.000075 0.000268 18 H -0.000232 -0.024665 0.001523 0.001155 -0.000106 0.000012 19 O 0.002488 -0.000028 -0.020567 0.001435 -0.000014 0.000501 20 O 0.001434 -0.020561 -0.000028 0.002490 0.000500 -0.000014 21 C 0.002112 0.001018 0.001018 0.002113 0.000110 0.000110 22 H -0.000031 0.000222 0.000222 -0.000032 0.000092 0.000092 23 H 0.000171 -0.000104 -0.000104 0.000171 0.000002 0.000002 7 8 9 10 11 12 1 C -0.029261 0.003701 -0.005954 -0.028519 0.000902 0.001868 2 C 0.370121 -0.037316 -0.035078 -0.037141 0.001760 0.002363 3 C -0.037141 0.001760 0.002363 0.370106 -0.037322 -0.035071 4 C -0.028517 0.000902 0.001868 -0.029258 0.003701 -0.005953 5 H 0.005446 -0.000195 -0.000057 -0.000059 0.000016 -0.000001 6 H -0.000059 0.000016 -0.000001 0.005446 -0.000195 -0.000057 7 C 4.967662 0.365180 0.378320 0.332939 -0.029230 -0.035252 8 H 0.365180 0.660575 -0.043614 -0.029229 -0.012932 0.004889 9 H 0.378320 -0.043614 0.635987 -0.035257 0.004890 -0.012372 10 C 0.332939 -0.029229 -0.035257 4.967694 0.365175 0.378317 11 H -0.029230 -0.012932 0.004890 0.365175 0.660583 -0.043612 12 H -0.035252 0.004889 -0.012372 0.378317 -0.043612 0.635979 13 H 0.005275 -0.000169 -0.000116 -0.051641 -0.001711 -0.000865 14 H -0.051642 -0.001713 -0.000864 0.005275 -0.000169 -0.000116 15 C -0.008323 0.000505 0.000407 -0.016315 -0.005764 0.002053 16 H 0.000206 -0.000488 0.000013 -0.002766 0.007395 -0.000262 17 C -0.016299 -0.005764 0.002053 -0.008327 0.000506 0.000407 18 H -0.002765 0.007391 -0.000262 0.000206 -0.000489 0.000013 19 O 0.000182 -0.000005 -0.000001 0.000340 0.000146 -0.000026 20 O 0.000340 0.000146 -0.000026 0.000182 -0.000005 -0.000001 21 C 0.000009 -0.000011 0.000000 0.000009 -0.000011 0.000000 22 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 23 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 13 14 15 16 17 18 1 C 0.007071 -0.037078 -0.027193 0.001155 -0.014368 -0.000232 2 C 0.000183 0.372396 -0.006193 0.001523 0.111997 -0.024665 3 C 0.372394 0.000183 0.112024 -0.024679 -0.006198 0.001523 4 C -0.037078 0.007071 -0.014385 -0.000231 -0.027201 0.001155 5 H -0.000153 -0.008518 0.000268 0.000012 -0.000075 -0.000106 6 H -0.008518 -0.000153 -0.000076 -0.000106 0.000268 0.000012 7 C 0.005275 -0.051642 -0.008323 0.000206 -0.016299 -0.002765 8 H -0.000169 -0.001713 0.000505 -0.000488 -0.005764 0.007391 9 H -0.000116 -0.000864 0.000407 0.000013 0.002053 -0.000262 10 C -0.051641 0.005275 -0.016315 -0.002766 -0.008327 0.000206 11 H -0.001711 -0.000169 -0.005764 0.007395 0.000506 -0.000489 12 H -0.000865 -0.000116 0.002053 -0.000262 0.000407 0.000013 13 H 0.641147 -0.000004 -0.008898 -0.000276 0.001023 -0.000047 14 H -0.000004 0.641146 0.001023 -0.000047 -0.008893 -0.000275 15 C -0.008898 0.001023 4.863846 0.375782 0.509211 -0.044830 16 H -0.000276 -0.000047 0.375782 0.596167 -0.044829 -0.000348 17 C 0.001023 -0.008893 0.509211 -0.044829 4.863829 0.375788 18 H -0.000047 -0.000275 -0.044830 -0.000348 0.375788 0.596148 19 O 0.000674 -0.000014 0.229511 -0.033543 -0.041694 0.002104 20 O -0.000014 0.000674 -0.041697 0.002104 0.229518 -0.033542 21 C -0.000071 -0.000071 -0.060610 0.005295 -0.060609 0.005295 22 H 0.000004 0.000004 0.004914 -0.000319 0.004915 -0.000319 23 H 0.000000 0.000000 0.004742 0.000719 0.004741 0.000719 19 20 21 22 23 1 C 0.002488 0.001434 0.002112 -0.000031 0.000171 2 C -0.000028 -0.020561 0.001018 0.000222 -0.000104 3 C -0.020567 -0.000028 0.001018 0.000222 -0.000104 4 C 0.001435 0.002490 0.002113 -0.000032 0.000171 5 H -0.000014 0.000500 0.000110 0.000092 0.000002 6 H 0.000501 -0.000014 0.000110 0.000092 0.000002 7 C 0.000182 0.000340 0.000009 -0.000003 0.000003 8 H -0.000005 0.000146 -0.000011 -0.000001 0.000001 9 H -0.000001 -0.000026 0.000000 0.000000 0.000000 10 C 0.000340 0.000182 0.000009 -0.000003 0.000003 11 H 0.000146 -0.000005 -0.000011 -0.000001 0.000001 12 H -0.000026 -0.000001 0.000000 0.000000 0.000000 13 H 0.000674 -0.000014 -0.000071 0.000004 0.000000 14 H -0.000014 0.000674 -0.000071 0.000004 0.000000 15 C 0.229511 -0.041697 -0.060610 0.004914 0.004742 16 H -0.033543 0.002104 0.005295 -0.000319 0.000719 17 C -0.041694 0.229518 -0.060609 0.004915 0.004741 18 H 0.002104 -0.033542 0.005295 -0.000319 0.000719 19 O 8.217419 -0.045902 0.265483 -0.033597 -0.050004 20 O -0.045902 8.217375 0.265490 -0.033597 -0.050007 21 C 0.265483 0.265490 4.533538 0.379877 0.354438 22 H -0.033597 -0.033597 0.379877 0.635421 -0.069606 23 H -0.050004 -0.050007 0.354438 -0.069606 0.717162 Mulliken charges: 1 1 C -0.055908 2 C -0.117080 3 C -0.117091 4 C -0.055904 5 H 0.079591 6 H 0.079593 7 C -0.187189 8 H 0.086370 9 H 0.107699 10 C -0.187177 11 H 0.086366 12 H 0.107698 13 H 0.081789 14 H 0.081784 15 C 0.129999 16 H 0.117523 17 C 0.130002 18 H 0.117524 19 O -0.494890 20 O -0.494861 21 C 0.305467 22 H 0.111746 23 H 0.086951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023683 2 C -0.035296 3 C -0.035302 4 C 0.023689 7 C 0.006879 10 C 0.006887 15 C 0.247521 17 C 0.247526 19 O -0.494890 20 O -0.494861 21 C 0.504164 Electronic spatial extent (au): = 1484.5248 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1344 Y= -0.0001 Z= -1.0829 Tot= 1.0912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4501 YY= -66.3472 ZZ= -62.1801 XY= -0.0006 XZ= 2.8313 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5424 YY= -2.3547 ZZ= 1.8124 XY= -0.0006 XZ= 2.8313 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.8763 YYY= 0.0005 ZZZ= -0.9556 XYY= -4.1265 XXY= -0.0018 XXZ= 0.4483 XZZ= 10.9246 YZZ= -0.0010 YYZ= -2.7877 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.8485 YYYY= -453.9178 ZZZZ= -375.3000 XXXY= -0.0075 XXXZ= 18.8834 YYYX= 0.0004 YYYZ= -0.0001 ZZZX= 10.4161 ZZZY= 0.0020 XXYY= -281.2530 XXZZ= -254.8923 YYZZ= -134.6224 XXYZ= -0.0012 YYXZ= 1.2656 ZZXY= 0.0000 N-N= 6.492875681418D+02 E-N=-2.463731628366D+03 KE= 4.958945217444D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168648 29.026234 2 O -19.168640 29.026419 3 O -10.286945 15.888969 4 O -10.237824 15.881346 5 O -10.237219 15.892869 6 O -10.186006 15.882233 7 O -10.185837 15.888496 8 O -10.185293 15.892232 9 O -10.185278 15.885785 10 O -10.169323 15.876964 11 O -10.168831 15.886704 12 O -1.102310 2.293194 13 O -1.006613 2.786101 14 O -0.831096 1.397103 15 O -0.761219 1.736970 16 O -0.736254 1.479457 17 O -0.730191 1.516985 18 O -0.641478 1.873012 19 O -0.607593 1.686846 20 O -0.606645 1.522290 21 O -0.585233 1.409155 22 O -0.528294 1.343729 23 O -0.500146 1.235621 24 O -0.494171 0.985941 25 O -0.470212 1.375197 26 O -0.452817 1.138854 27 O -0.450783 1.552691 28 O -0.439636 1.445195 29 O -0.408830 1.373799 30 O -0.396875 1.221313 31 O -0.388219 1.326855 32 O -0.379305 1.735166 33 O -0.362454 1.610149 34 O -0.351006 2.008147 35 O -0.345864 1.369645 36 O -0.328612 2.072635 37 O -0.322254 1.466756 38 O -0.316976 1.375534 39 O -0.274827 1.485685 40 O -0.196862 1.364840 41 O -0.190933 1.730147 42 V -0.005208 1.487568 43 V 0.014633 1.606592 44 V 0.080983 0.916309 45 V 0.108334 1.696277 46 V 0.112358 1.189479 47 V 0.119733 0.933913 48 V 0.130474 1.026746 49 V 0.133628 1.176793 50 V 0.144423 1.764326 51 V 0.154322 1.482328 52 V 0.169336 1.329794 53 V 0.171402 1.174657 54 V 0.175000 1.491209 55 V 0.179422 1.648450 56 V 0.197284 1.279469 57 V 0.203285 1.209701 58 V 0.211864 2.232215 59 V 0.242210 1.370145 60 V 0.242294 1.417928 61 V 0.247982 1.298539 62 V 0.304659 1.654509 63 V 0.315369 1.455486 64 V 0.326505 1.785973 65 V 0.374451 2.399433 66 V 0.432944 1.965934 67 V 0.468340 1.802166 68 V 0.479458 1.845937 69 V 0.483540 1.697416 70 V 0.501936 1.972752 71 V 0.528564 2.050537 72 V 0.531549 2.127156 73 V 0.545319 2.658119 74 V 0.568176 2.010261 75 V 0.571704 2.111054 76 V 0.574384 1.877811 77 V 0.579872 2.302190 78 V 0.604813 2.032115 79 V 0.617116 1.909194 80 V 0.643121 2.544421 81 V 0.649926 2.596731 82 V 0.678498 2.400161 83 V 0.685254 2.202191 84 V 0.719090 2.403494 85 V 0.731819 2.492626 86 V 0.737230 2.069693 87 V 0.756634 2.595037 88 V 0.793090 2.648139 89 V 0.800057 2.447574 90 V 0.812032 2.574564 91 V 0.825490 2.484938 92 V 0.832395 2.418478 93 V 0.834007 2.608094 94 V 0.842910 2.338908 95 V 0.846805 2.592464 96 V 0.866877 2.402285 97 V 0.868544 2.574869 98 V 0.878263 2.663532 99 V 0.883188 2.364500 100 V 0.885865 2.456009 101 V 0.903837 2.566405 102 V 0.934197 2.494718 103 V 0.937535 2.627631 104 V 0.962590 2.425859 105 V 0.972528 2.799898 106 V 1.007170 2.574696 107 V 1.035449 2.338731 108 V 1.053941 2.686085 109 V 1.108607 2.436532 110 V 1.109249 2.617547 111 V 1.127801 2.504042 112 V 1.139322 2.850378 113 V 1.175047 2.704105 114 V 1.188930 2.358134 115 V 1.243593 2.394444 116 V 1.268595 2.650227 117 V 1.291660 2.452702 118 V 1.299739 2.986644 119 V 1.351161 2.490894 120 V 1.355290 2.457208 121 V 1.392044 2.506867 122 V 1.418914 2.577492 123 V 1.439463 2.598851 124 V 1.467254 2.603677 125 V 1.525035 2.817941 126 V 1.534530 2.746183 127 V 1.587131 2.711149 128 V 1.612284 2.746544 129 V 1.631766 2.760306 130 V 1.672281 2.689926 131 V 1.691647 2.728206 132 V 1.692845 2.837572 133 V 1.726039 3.018073 134 V 1.750171 2.893321 135 V 1.828625 3.038878 136 V 1.842195 3.113433 137 V 1.848371 3.109138 138 V 1.874971 3.088014 139 V 1.878890 3.123786 140 V 1.893115 3.191271 141 V 1.894644 3.092064 142 V 1.928983 3.059859 143 V 1.929183 3.274822 144 V 1.944027 3.357110 145 V 1.949344 3.788432 146 V 1.964351 3.320562 147 V 1.979116 3.229020 148 V 2.006760 3.315999 149 V 2.009793 3.273768 150 V 2.044187 3.267874 151 V 2.044601 3.196601 152 V 2.055508 3.261333 153 V 2.083784 3.244404 154 V 2.101587 3.397195 155 V 2.140523 3.307191 156 V 2.170350 3.340998 157 V 2.178293 3.509441 158 V 2.244722 3.494250 159 V 2.249625 3.395914 160 V 2.263741 3.201243 161 V 2.276980 3.444368 162 V 2.299894 3.589919 163 V 2.320199 3.622388 164 V 2.337370 3.579440 165 V 2.366579 3.509956 166 V 2.375491 3.514807 167 V 2.383439 3.645339 168 V 2.419305 3.546169 169 V 2.429227 3.603308 170 V 2.452392 3.675902 171 V 2.454872 3.503446 172 V 2.477352 3.674585 173 V 2.484745 3.736510 174 V 2.499221 3.522368 175 V 2.530740 3.789672 176 V 2.542979 3.702054 177 V 2.554439 3.743760 178 V 2.555987 3.726683 179 V 2.584062 3.741558 180 V 2.591344 3.877990 181 V 2.595241 3.655188 182 V 2.613079 3.790479 183 V 2.626704 3.924520 184 V 2.656309 3.980231 185 V 2.706835 3.819827 186 V 2.731827 4.060880 187 V 2.740723 3.977860 188 V 2.744894 4.004120 189 V 2.768711 3.983335 190 V 2.774754 3.824909 191 V 2.778275 4.075491 192 V 2.788034 4.224858 193 V 2.850348 4.226703 194 V 2.868508 4.589899 195 V 2.891154 4.105095 196 V 2.926812 4.213278 197 V 2.962948 4.313967 198 V 2.982412 4.342973 199 V 3.059933 4.618618 200 V 3.087446 4.566685 201 V 3.138586 4.927151 202 V 3.232528 4.930056 203 V 3.242778 5.004738 204 V 3.254923 4.780672 205 V 3.272152 5.058931 206 V 3.283259 5.042664 207 V 3.332032 5.049413 208 V 3.357356 5.092847 209 V 3.408569 5.023724 210 V 3.416188 5.059412 211 V 3.468040 5.253448 212 V 3.543187 5.190229 213 V 3.646185 5.823362 214 V 3.760945 5.663589 215 V 4.060863 10.844866 216 V 4.193387 10.096324 217 V 4.253042 10.755263 218 V 4.384790 10.037678 219 V 4.407671 10.112851 220 V 4.486322 10.199696 221 V 4.505339 9.839998 222 V 4.582553 10.331144 223 V 4.693468 10.338313 224 V 4.780082 10.414929 225 V 5.042969 11.563876 Total kinetic energy from orbitals= 4.958945217444D+02 1|1| IMPERIAL COLLEGE-CHWS-272|SP|RB3LYP|6-31G(d,p)|C9H12O2|SSH214|17- Mar-2017|0||# rb3lyp/6-31g(d,p) geom=connectivity genchk pop=full||Tit le Card Required||0,1|C,0,-0.813428,-0.70534,1.466513|C,0,-1.101509,-1 .365987,0.286054|C,0,-1.101342,1.365972,0.286048|C,0,-0.81339,0.705298 ,1.466535|H,0,-0.372751,-1.245177,2.299866|H,0,-0.372699,1.245092,2.29 9906|C,0,-2.08251,-0.778507,-0.706801|H,0,-1.884954,-1.171679,-1.71222 3|H,0,-3.086117,-1.139298,-0.446393|C,0,-2.082394,0.778591,-0.706833|H ,0,-1.884713,1.171683,-1.712263|H,0,-3.085955,1.139554,-0.446497|H,0,- 0.962997,2.44434,0.238148|H,0,-0.963181,-2.444354,0.238105|C,0,0.75427 9,0.691997,-0.888764|H,0,0.44648,1.34363,-1.694389|C,0,0.754291,-0.691 895,-0.888905|H,0,0.44637,-1.343429,-1.694557|O,0,1.797299,1.144045,-0 .08387|O,0,1.797235,-1.144091,-0.084036|C,0,2.587911,-0.000087,0.20741 9|H,0,2.85678,-0.000165,1.267677|H,0,3.496018,-0.000086,-0.421738||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-500.5084132|RMSD=4.438e-009|Dipole =-0.0528743,-0.0000257,-0.4260526|Quadrupole=0.4032249,-1.7506908,1.34 74659,-0.0004454,2.1049762,-0.0002122|PG=C01 [X(C9H12O2)]||@ FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 17 15:11:40 2017.