Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7628. 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 24-Mar-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and di oxole\CP2215_exoreactants_B3LYP_energy.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # b3lyp/6-31g(d) 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=1,11=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 -0.54313 -0.01597 0. C -0.54161 -1.47777 0.00053 C 0.13031 -2.16636 0.93534 C 0.93256 -1.51596 2.02195 C 0.93285 0.02676 2.02 C 0.12806 0.67469 0.9338 H -1.11917 0.47518 -0.78084 H -1.116 -1.97069 -0.78041 H 0.13394 -3.25521 0.95589 H 0.56262 -1.88139 3.00252 H 0.5658 0.39475 3.00068 H 0.12946 1.76357 0.95352 C 4.58935 -0.74533 0.934 C 3.02633 -0.07465 -0.60103 C 3.02665 -1.41907 -0.6 H 4.37035 -0.74459 2.009 H 2.49607 0.70162 -1.10894 H 2.49674 -2.19637 -1.10672 H 5.65091 -0.74527 0.65402 H 1.98203 -1.87989 1.94034 H 1.98223 0.39018 1.9346 O 3.95361 0.42019 0.33255 O 3.9542 -1.91206 0.33428 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543131 -0.015974 0.000000 2 6 0 -0.541608 -1.477769 0.000526 3 6 0 0.130310 -2.166356 0.935336 4 6 0 0.932557 -1.515957 2.021947 5 6 0 0.932845 0.026761 2.019997 6 6 0 0.128061 0.674695 0.933796 7 1 0 -1.119170 0.475185 -0.780838 8 1 0 -1.116005 -1.970691 -0.780408 9 1 0 0.133937 -3.255210 0.955891 10 1 0 0.562623 -1.881391 3.002525 11 1 0 0.565804 0.394754 3.000683 12 1 0 0.129464 1.763569 0.953521 13 6 0 4.589352 -0.745331 0.933995 14 6 0 3.026333 -0.074651 -0.601031 15 6 0 3.026652 -1.419073 -0.600000 16 1 0 4.370350 -0.744591 2.008996 17 1 0 2.496069 0.701621 -1.108937 18 1 0 2.496743 -2.196365 -1.106717 19 1 0 5.650905 -0.745273 0.654021 20 1 0 1.982025 -1.879893 1.940344 21 1 0 1.982228 0.390185 1.934599 22 8 0 3.953607 0.420190 0.332554 23 8 0 3.954198 -1.912058 0.334276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461796 0.000000 3 C 2.439778 1.341453 0.000000 4 C 2.918197 2.502152 1.499114 0.000000 5 C 2.502143 2.918199 2.574940 1.542719 0.000000 6 C 1.341453 2.439785 2.841052 2.574926 1.499109 7 H 1.087550 2.181315 3.388833 4.003728 3.500932 8 H 2.181316 1.087549 2.129639 3.500940 4.003732 9 H 3.444532 2.127999 1.089054 2.190724 3.541456 10 H 3.703732 3.224009 2.131049 1.109922 2.177951 11 H 3.225296 3.705893 3.318825 2.177900 1.109902 12 H 2.127994 3.444533 3.929967 3.541438 2.190729 13 C 5.267513 5.266363 4.679997 3.892256 3.891731 14 C 3.620187 3.880826 3.888779 3.652571 3.356004 15 C 3.882272 3.618916 3.362214 3.356967 3.652239 16 H 5.358101 5.357129 4.599141 3.523293 3.523002 17 H 3.313823 3.899760 4.242777 4.143025 3.562209 18 H 3.901251 3.312694 3.125842 3.563449 4.142995 19 H 6.271021 6.269834 5.707502 4.972724 4.972124 20 H 3.689924 3.208321 2.126253 1.113774 2.177717 21 H 3.207035 3.687769 3.311197 2.177801 1.113811 22 O 4.530064 4.890751 4.655230 3.966038 3.482421 23 O 4.892121 4.529047 3.879183 3.483596 3.966012 6 7 8 9 10 6 C 0.000000 7 H 2.129638 0.000000 8 H 3.388844 2.445878 0.000000 9 H 3.929972 4.301436 2.495411 0.000000 10 H 3.316935 4.764002 4.139607 2.501971 0.000000 11 H 2.131199 4.140713 4.766598 4.205939 2.276148 12 H 1.089054 2.495400 4.301442 5.018782 4.203781 13 C 4.681836 6.084204 6.082087 5.113775 4.667333 14 C 3.364104 4.185671 4.559178 4.572299 4.724383 15 C 3.890787 4.561662 4.183113 3.762977 4.389005 16 H 4.600809 6.277408 6.275682 5.035815 4.096120 17 H 3.127450 3.637152 4.505137 5.049722 5.226307 18 H 4.244683 4.507572 3.634468 3.310341 4.552571 19 H 5.709325 7.027251 7.024977 6.068595 5.718116 20 H 3.313041 4.750646 4.124139 2.505209 1.772832 21 H 2.126144 4.123044 4.748057 4.202732 2.883713 22 O 3.880859 5.193817 5.714540 5.337321 4.891298 23 O 4.657257 5.716771 5.191620 4.096933 4.315469 11 12 13 14 15 11 H 0.000000 12 H 2.500984 0.000000 13 C 4.664754 5.117183 0.000000 14 C 4.387128 3.766634 2.291101 0.000000 15 C 4.723416 4.575624 2.291091 1.344422 0.000000 16 H 4.093424 5.038850 1.097082 3.011219 3.011198 17 H 4.550722 3.313953 3.263292 1.068525 2.244522 18 H 5.226199 5.052689 3.263283 2.244516 1.068526 19 H 5.715307 6.072092 1.097853 2.985510 2.985511 20 H 2.881670 4.204833 3.016310 3.287562 2.785130 21 H 1.772798 2.506279 3.014581 2.781303 3.284574 22 O 4.312397 4.100529 1.457512 1.405804 2.260927 23 O 4.890023 5.340626 1.457510 2.260928 1.405791 16 17 18 19 20 16 H 0.000000 17 H 3.914839 0.000000 18 H 3.914808 2.897987 0.000000 19 H 1.864344 3.892880 3.892891 0.000000 20 H 2.645320 4.028222 3.106392 4.050021 0.000000 21 H 2.645067 3.102279 4.025490 4.048251 2.270085 22 O 2.083470 2.069183 3.322697 2.083858 3.429651 23 O 2.083470 3.322698 2.069170 2.083852 2.543611 21 22 23 21 H 0.000000 22 O 2.540430 0.000000 23 O 3.427831 2.332249 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 2.314848 -0.729304 -0.852604 2 6 0 2.313181 0.732490 -0.851394 3 6 0 1.741504 1.420635 0.148175 4 6 0 1.056096 0.769718 1.311732 5 6 0 1.055826 -0.773000 1.309264 6 6 0 1.743984 -1.420415 0.145382 7 1 0 2.807065 -1.220091 -1.689035 8 1 0 2.803615 1.225784 -1.687395 9 1 0 1.739869 2.509481 0.169389 10 1 0 1.525460 1.134879 2.248898 11 1 0 1.522428 -1.141266 2.246572 12 1 0 1.744784 -2.509296 0.164753 13 6 0 -2.693538 -0.001185 0.607737 14 6 0 -1.297656 -0.671056 -1.081028 15 6 0 -1.298057 0.673366 -1.079483 16 1 0 -2.364473 -0.002257 1.654306 17 1 0 -0.822685 -1.447058 -1.641359 18 1 0 -0.823536 1.450927 -1.638032 19 1 0 -3.778364 -0.001335 0.439113 20 1 0 0.003766 1.133495 1.339295 21 1 0 0.003291 -1.136581 1.332780 22 8 0 -2.123277 -1.166385 -0.056682 23 8 0 -2.124017 1.165863 -0.054064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8406731 0.7571850 0.7189618 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 611.5048819597 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= 189 RedAO= T EigKep= 9.56D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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=164758057. 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) = -500.521573107 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0097 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17541 -19.17541 -10.29679 -10.23328 -10.23248 Alpha occ. eigenvalues -- -10.18178 -10.18158 -10.18004 -10.18003 -10.17614 Alpha occ. eigenvalues -- -10.17581 -1.09165 -1.00223 -0.82663 -0.76411 Alpha occ. eigenvalues -- -0.73490 -0.73434 -0.64565 -0.61109 -0.61026 Alpha occ. eigenvalues -- -0.58445 -0.53214 -0.50604 -0.49706 -0.46514 Alpha occ. eigenvalues -- -0.44566 -0.44453 -0.43645 -0.41957 -0.40677 Alpha occ. eigenvalues -- -0.38891 -0.37836 -0.36411 -0.35369 -0.35035 Alpha occ. eigenvalues -- -0.33588 -0.32344 -0.31332 -0.30224 -0.19916 Alpha occ. eigenvalues -- -0.19144 Alpha virt. eigenvalues -- -0.01652 0.04052 0.07856 0.10243 0.10771 Alpha virt. eigenvalues -- 0.10805 0.12232 0.12660 0.14338 0.14631 Alpha virt. eigenvalues -- 0.15576 0.16625 0.16665 0.17681 0.18017 Alpha virt. eigenvalues -- 0.19896 0.20785 0.23975 0.24568 0.25729 Alpha virt. eigenvalues -- 0.27615 0.32754 0.34786 0.38813 0.42691 Alpha virt. eigenvalues -- 0.45922 0.48610 0.49274 0.51804 0.52335 Alpha virt. eigenvalues -- 0.54057 0.54192 0.55753 0.57394 0.58817 Alpha virt. eigenvalues -- 0.59190 0.60527 0.61176 0.63741 0.64211 Alpha virt. eigenvalues -- 0.67307 0.68753 0.68922 0.70803 0.71579 Alpha virt. eigenvalues -- 0.74266 0.78113 0.79221 0.80045 0.82216 Alpha virt. eigenvalues -- 0.84054 0.85224 0.85247 0.85763 0.87282 Alpha virt. eigenvalues -- 0.88267 0.88418 0.90205 0.91158 0.91357 Alpha virt. eigenvalues -- 0.93607 0.93877 0.94256 0.95687 1.00092 Alpha virt. eigenvalues -- 1.01471 1.05325 1.05581 1.08497 1.14151 Alpha virt. eigenvalues -- 1.15358 1.16642 1.18196 1.18205 1.22975 Alpha virt. eigenvalues -- 1.27290 1.28179 1.33817 1.38427 1.41605 Alpha virt. eigenvalues -- 1.41774 1.45280 1.47179 1.48041 1.50807 Alpha virt. eigenvalues -- 1.52288 1.56913 1.58034 1.70763 1.71856 Alpha virt. eigenvalues -- 1.72149 1.73274 1.84483 1.85673 1.87486 Alpha virt. eigenvalues -- 1.89404 1.90824 1.90841 1.91428 1.92664 Alpha virt. eigenvalues -- 1.94876 1.98577 2.01466 2.02626 2.03996 Alpha virt. eigenvalues -- 2.05282 2.13413 2.16595 2.18223 2.19489 Alpha virt. eigenvalues -- 2.21076 2.22795 2.22891 2.23837 2.24580 Alpha virt. eigenvalues -- 2.34032 2.37072 2.38526 2.39414 2.45628 Alpha virt. eigenvalues -- 2.49765 2.52264 2.56054 2.58237 2.59851 Alpha virt. eigenvalues -- 2.64781 2.66953 2.68170 2.71053 2.71113 Alpha virt. eigenvalues -- 2.73451 2.79213 2.83298 2.87920 2.98821 Alpha virt. eigenvalues -- 3.10123 3.23516 3.93312 4.00679 4.09888 Alpha virt. eigenvalues -- 4.17000 4.22289 4.22411 4.30188 4.36570 Alpha virt. eigenvalues -- 4.38585 4.47308 4.68870 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.839838 0.417482 -0.029801 -0.033331 -0.022967 0.671979 2 C 0.417482 4.839842 0.671973 -0.022951 -0.033318 -0.029811 3 C -0.029801 0.671973 4.897720 0.373772 -0.027991 -0.030569 4 C -0.033331 -0.022951 0.373772 5.083150 0.338708 -0.027988 5 C -0.022967 -0.033318 -0.027991 0.338708 5.083344 0.373801 6 C 0.671979 -0.029811 -0.030569 -0.027988 0.373801 4.897730 7 H 0.362025 -0.050503 0.006543 -0.000130 0.006559 -0.051503 8 H -0.050502 0.362025 -0.051511 0.006560 -0.000130 0.006544 9 H 0.005739 -0.038395 0.360552 -0.055616 0.004721 0.000064 10 H 0.001429 -0.001096 -0.033922 0.361738 -0.032582 0.001915 11 H -0.001056 0.001419 0.001932 -0.032579 0.361737 -0.033871 12 H -0.038390 0.005739 0.000064 0.004722 -0.055617 0.360550 13 C -0.000010 -0.000010 -0.000042 0.000102 0.000105 -0.000042 14 C -0.000480 -0.001172 -0.001750 0.001071 0.000610 0.001552 15 C -0.001162 -0.000493 0.001551 0.000584 0.001079 -0.001745 16 H -0.000002 -0.000002 0.000022 0.001347 0.001359 0.000022 17 H 0.002683 -0.000311 -0.000241 0.000153 -0.000637 0.004598 18 H -0.000309 0.002687 0.004607 -0.000637 0.000153 -0.000240 19 H 0.000000 0.000000 -0.000001 -0.000026 -0.000027 -0.000001 20 H 0.001476 -0.001794 -0.034461 0.355960 -0.033063 0.001810 21 H -0.001834 0.001486 0.001792 -0.033062 0.355873 -0.034514 22 O 0.000042 0.000008 0.000015 -0.000263 -0.005484 -0.000247 23 O 0.000008 0.000042 -0.000248 -0.005429 -0.000268 0.000015 7 8 9 10 11 12 1 C 0.362025 -0.050502 0.005739 0.001429 -0.001056 -0.038390 2 C -0.050503 0.362025 -0.038395 -0.001096 0.001419 0.005739 3 C 0.006543 -0.051511 0.360552 -0.033922 0.001932 0.000064 4 C -0.000130 0.006560 -0.055616 0.361738 -0.032579 0.004722 5 C 0.006559 -0.000130 0.004721 -0.032582 0.361737 -0.055617 6 C -0.051503 0.006544 0.000064 0.001915 -0.033871 0.360550 7 H 0.623801 -0.006478 -0.000159 0.000012 -0.000175 -0.008061 8 H -0.006478 0.623817 -0.008061 -0.000175 0.000012 -0.000159 9 H -0.000159 -0.008061 0.611545 -0.001017 -0.000148 0.000009 10 H 0.000012 -0.000175 -0.001017 0.608696 -0.012658 -0.000148 11 H -0.000175 0.000012 -0.000148 -0.012658 0.608706 -0.001049 12 H -0.008061 -0.000159 0.000009 -0.000148 -0.001049 0.611544 13 C 0.000000 0.000000 0.000002 -0.000025 -0.000025 0.000002 14 C -0.000011 -0.000003 0.000004 0.000020 0.000218 -0.000185 15 C -0.000003 -0.000011 -0.000186 0.000217 0.000021 0.000004 16 H 0.000000 0.000000 0.000001 0.000011 0.000012 0.000001 17 H 0.000051 -0.000003 -0.000001 -0.000003 0.000026 0.000209 18 H -0.000003 0.000051 0.000211 0.000026 -0.000003 -0.000001 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000013 -0.000168 -0.000789 -0.037916 0.004476 -0.000141 21 H -0.000168 0.000013 -0.000141 0.004494 -0.037914 -0.000759 22 O 0.000000 0.000000 0.000000 -0.000006 0.000039 -0.000033 23 O 0.000000 0.000000 -0.000033 0.000039 -0.000006 0.000000 13 14 15 16 17 18 1 C -0.000010 -0.000480 -0.001162 -0.000002 0.002683 -0.000309 2 C -0.000010 -0.001172 -0.000493 -0.000002 -0.000311 0.002687 3 C -0.000042 -0.001750 0.001551 0.000022 -0.000241 0.004607 4 C 0.000102 0.001071 0.000584 0.001347 0.000153 -0.000637 5 C 0.000105 0.000610 0.001079 0.001359 -0.000637 0.000153 6 C -0.000042 0.001552 -0.001745 0.000022 0.004598 -0.000240 7 H 0.000000 -0.000011 -0.000003 0.000000 0.000051 -0.000003 8 H 0.000000 -0.000003 -0.000011 0.000000 -0.000003 0.000051 9 H 0.000002 0.000004 -0.000186 0.000001 -0.000001 0.000211 10 H -0.000025 0.000020 0.000217 0.000011 -0.000003 0.000026 11 H -0.000025 0.000218 0.000021 0.000012 0.000026 -0.000003 12 H 0.000002 -0.000185 0.000004 0.000001 0.000209 -0.000001 13 C 4.673151 -0.053401 -0.053426 0.360007 0.006072 0.006073 14 C -0.053401 4.841596 0.612618 0.005218 0.372456 -0.039847 15 C -0.053426 0.612618 4.841292 0.005202 -0.039845 0.372444 16 H 0.360007 0.005218 0.005202 0.623888 -0.000188 -0.000188 17 H 0.006072 0.372456 -0.039845 -0.000188 0.521604 0.000134 18 H 0.006073 -0.039847 0.372444 -0.000188 0.000134 0.521612 19 H 0.364231 0.004708 0.004720 -0.061085 -0.000146 -0.000146 20 H 0.000173 -0.000927 -0.005524 -0.002686 0.000031 -0.000824 21 H 0.000170 -0.005595 -0.000935 -0.002706 -0.000834 0.000032 22 O 0.247195 0.232473 -0.041424 -0.042926 -0.037083 0.002554 23 O 0.247224 -0.041429 0.232573 -0.042926 0.002555 -0.037084 19 20 21 22 23 1 C 0.000000 0.001476 -0.001834 0.000042 0.000008 2 C 0.000000 -0.001794 0.001486 0.000008 0.000042 3 C -0.000001 -0.034461 0.001792 0.000015 -0.000248 4 C -0.000026 0.355960 -0.033062 -0.000263 -0.005429 5 C -0.000027 -0.033063 0.355873 -0.005484 -0.000268 6 C -0.000001 0.001810 -0.034514 -0.000247 0.000015 7 H 0.000000 0.000013 -0.000168 0.000000 0.000000 8 H 0.000000 -0.000168 0.000013 0.000000 0.000000 9 H 0.000000 -0.000789 -0.000141 0.000000 -0.000033 10 H 0.000000 -0.037916 0.004494 -0.000006 0.000039 11 H 0.000000 0.004476 -0.037914 0.000039 -0.000006 12 H 0.000000 -0.000141 -0.000759 -0.000033 0.000000 13 C 0.364231 0.000173 0.000170 0.247195 0.247224 14 C 0.004708 -0.000927 -0.005595 0.232473 -0.041429 15 C 0.004720 -0.005524 -0.000935 -0.041424 0.232573 16 H -0.061085 -0.002686 -0.002706 -0.042926 -0.042926 17 H -0.000146 0.000031 -0.000834 -0.037083 0.002555 18 H -0.000146 -0.000824 0.000032 0.002554 -0.037084 19 H 0.611828 0.000249 0.000251 -0.041168 -0.041178 20 H 0.000249 0.588712 -0.012483 0.000592 0.016187 21 H 0.000251 -0.012483 0.588643 0.016311 0.000597 22 O -0.041168 0.000592 0.016311 8.200442 -0.038856 23 O -0.041178 0.016187 0.000597 -0.038856 8.200438 Mulliken charges: 1 1 C -0.122859 2 C -0.122849 3 C -0.110009 4 C -0.315854 5 C -0.315965 6 C -0.110049 7 H 0.118190 8 H 0.118179 9 H 0.121699 10 H 0.140948 11 H 0.140885 12 H 0.121699 13 C 0.202473 14 C 0.072258 15 C 0.072449 16 H 0.155618 17 H 0.168718 18 H 0.168699 19 H 0.157792 20 H 0.161096 21 H 0.161283 22 O -0.492182 23 O -0.492221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004669 2 C -0.004670 3 C 0.011690 4 C -0.013810 5 C -0.013796 6 C 0.011650 13 C 0.515883 14 C 0.240976 15 C 0.241148 22 O -0.492182 23 O -0.492221 Electronic spatial extent (au): = 1790.2068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1191 Y= 0.0001 Z= 0.0192 Tot= 0.1206 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.4452 YY= -65.7303 ZZ= -60.7482 XY= 0.0012 XZ= -3.3605 YZ= -0.0085 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1373 YY= -1.4224 ZZ= 3.5597 XY= 0.0012 XZ= -3.3605 YZ= -0.0085 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.6337 YYY= 0.0205 ZZZ= -0.4658 XYY= 5.7063 XXY= -0.0304 XXZ= 3.7062 XZZ= -3.8788 YZZ= -0.0073 YYZ= -4.6276 XYZ= 0.0105 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1444.1021 YYYY= -463.9724 ZZZZ= -409.5321 XXXY= 0.0453 XXXZ= -47.9078 YYYX= -0.0494 YYYZ= -0.0191 ZZZX= -9.4334 ZZZY= 0.0128 XXYY= -345.8409 XXZZ= -295.5259 YYZZ= -140.7182 XXYZ= -0.0436 YYXZ= 1.9271 ZZXY= 0.0185 N-N= 6.115048819597D+02 E-N=-2.387938599978D+03 KE= 4.957302959842D+02 1|1| IMPERIAL COLLEGE-CHWS-293|SP|RB3LYP|6-31G(d)|C9H12O2|CP2215|24-Ma r-2018|0||# b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine|| Title Card Required||0,1|C,0,-0.54313099,-0.01597444,0.|C,0,-0.5416079 9,-1.47776944,0.000526|C,0,0.13031001,-2.16635644,0.935336|C,0,0.93255 701,-1.51595744,2.021947|C,0,0.93284501,0.02676056,2.019997|C,0,0.1280 6101,0.67469456,0.933796|H,0,-1.11916999,0.47518456,-0.780838|H,0,-1.1 1600499,-1.97069144,-0.780408|H,0,0.13393701,-3.25521044,0.955891|H,0, 0.56262301,-1.88139144,3.002525|H,0,0.56580401,0.39475356,3.000683|H,0 ,0.12946401,1.76356856,0.953521|C,0,4.58935201,-0.74533144,0.933995|C, 0,3.02633301,-0.07465144,-0.601031|C,0,3.02665201,-1.41907344,-0.6|H,0 ,4.37035001,-0.74459144,2.008996|H,0,2.49606901,0.70162056,-1.108937|H ,0,2.49674301,-2.19636544,-1.106717|H,0,5.65090501,-0.74527344,0.65402 1|H,0,1.98202501,-1.87989344,1.940344|H,0,1.98222801,0.39018456,1.9345 99|O,0,3.95360701,0.42018956,0.332554|O,0,3.95419801,-1.91205844,0.334 276||Version=EM64W-G09RevD.01|State=1-A|HF=-500.5215731|RMSD=4.369e-00 9|Dipole=0.0473908,-0.0000542,0.0026722|Quadrupole=-1.0294201,-1.05749 76,2.0869177,0.0005487,2.8808682,0.0046204|PG=C01 [X(C9H12O2)]||@ THE NUMBERS ARE MEANINGLESS, BUT THE TRENDS ARE IMPORTANT. -- LARRY BURGGRAF Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 24 16:07:34 2018.