Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1256. 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_endoreactants_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 -0.92652 -0.01597 0. C -0.12427 0.63342 -1.08801 C -0.12471 2.17647 -1.08839 C -0.92626 2.82594 0.00008 C -1.60156 2.13595 0.93098 C -1.60183 0.67409 0.93084 H -0.92293 -1.10464 -0.01716 H 0.92318 0.27067 -1.01417 H 0.92261 2.53983 -1.01586 H -0.9223 3.91461 -0.01688 H -2.17425 2.63041 1.71243 H -2.17492 0.17969 1.71203 H -0.49718 0.26771 -2.06738 H -0.49889 2.5415 -2.06754 C -4.99125 1.40499 -0.28674 C -3.67263 0.73229 -2.03244 C -3.67267 2.07776 -2.03244 H -4.55961 1.405 0.72328 H -3.21752 -0.04458 -2.60561 H -3.21763 2.85466 -2.60562 H -6.08583 1.40495 -0.35587 O -4.48643 2.57187 -1.00129 O -4.48637 0.23813 -1.00129 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.926518 -0.015974 0.000000 2 6 0 -0.124274 0.633417 -1.088006 3 6 0 -0.124712 2.176470 -1.088389 4 6 0 -0.926260 2.825944 0.000082 5 6 0 -1.601565 2.135949 0.930977 6 6 0 -1.601829 0.674090 0.930839 7 1 0 -0.922933 -1.104637 -0.017158 8 1 0 0.923178 0.270673 -1.014167 9 1 0 0.922610 2.539825 -1.015863 10 1 0 -0.922295 3.914608 -0.016878 11 1 0 -2.174249 2.630405 1.712432 12 1 0 -2.174919 0.179691 1.712033 13 1 0 -0.497181 0.267707 -2.067380 14 1 0 -0.498892 2.541503 -2.067539 15 6 0 -4.991249 1.404986 -0.286738 16 6 0 -3.672630 0.732294 -2.032439 17 6 0 -3.672673 2.077758 -2.032440 18 1 0 -4.559612 1.404997 0.723282 19 1 0 -3.217521 -0.044576 -2.605609 20 1 0 -3.217633 2.854658 -2.605623 21 1 0 -6.085830 1.404953 -0.355866 22 8 0 -4.486432 2.571868 -1.001289 23 8 0 -4.486365 0.238134 -1.001294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499688 0.000000 3 C 2.575713 1.543053 0.000000 4 C 2.841919 2.575712 1.499688 0.000000 5 C 2.439914 2.918267 2.502114 1.341154 0.000000 6 C 1.341155 2.502111 2.918271 2.439914 1.461859 7 H 1.088803 2.192123 3.542648 3.930620 3.443965 8 H 2.128867 1.110942 2.176154 3.313387 3.692853 9 H 3.314116 2.176135 1.110933 2.128927 3.213217 10 H 3.930621 3.542650 2.192122 1.088803 2.126844 11 H 3.390071 4.004100 3.500180 2.127875 1.087716 12 H 2.127874 3.500177 4.004103 3.390071 2.183055 13 H 2.130461 1.109944 2.177277 3.317090 3.701370 14 H 3.316364 2.177295 1.109952 2.130401 3.220475 15 C 4.315482 4.992474 4.992095 4.315729 3.675200 16 C 3.497406 3.673222 3.945199 4.007126 3.878323 17 C 4.006981 3.945784 3.672738 3.497672 3.615898 18 H 3.967577 4.852662 4.852387 3.967790 3.054091 19 H 3.469684 3.511548 4.098837 4.503264 4.457963 20 H 4.503222 4.099505 3.511139 3.470002 3.954208 21 H 5.363225 6.055696 6.055308 5.363495 4.722177 22 O 4.513590 4.774257 4.380471 3.707037 3.499448 23 O 3.706707 4.380823 4.773756 4.513742 3.956949 6 7 8 9 10 6 C 0.000000 7 H 2.126844 0.000000 8 H 3.212702 2.508711 0.000000 9 H 3.693699 4.205419 2.269153 0.000000 10 H 3.443965 5.019245 4.204595 2.508321 0.000000 11 H 2.183054 4.302071 4.753602 4.128237 2.491401 12 H 1.087716 2.491399 4.127790 4.754613 4.302070 13 H 3.220980 2.503597 1.768244 2.878197 4.205374 14 H 3.700537 4.204546 2.878983 1.768246 2.503976 15 C 3.674897 4.787699 6.065992 6.065741 4.788258 16 C 3.615608 3.872532 4.729844 5.041511 4.664113 17 C 3.878106 4.663696 5.042250 4.729013 3.873124 18 H 3.053815 4.480172 5.862287 5.862356 4.480632 19 H 3.953910 3.617863 4.447185 5.132943 5.257825 20 H 4.457832 5.257548 5.133812 4.446130 3.618518 21 H 4.721868 5.750501 7.130648 7.130341 5.751119 22 O 3.956718 5.213801 5.878737 5.409157 3.933839 23 O 3.499106 3.933141 5.409657 5.878351 5.214224 11 12 13 14 15 11 H 0.000000 12 H 2.450714 0.000000 13 H 4.762550 4.136002 0.000000 14 H 4.135566 4.761553 2.273797 0.000000 15 C 3.665217 3.664444 4.965957 4.964292 0.000000 16 C 4.457805 4.070575 3.209445 3.653366 2.288830 17 C 4.071211 4.457242 3.655305 3.207675 2.288829 18 H 2.858321 2.857580 5.058119 5.056656 1.098385 19 H 5.185500 4.447398 2.790601 3.790549 3.259525 20 H 4.447981 5.185061 3.792477 2.789113 3.259523 21 H 4.591302 4.590501 5.954461 5.952768 1.096762 22 O 3.565655 4.292752 4.728618 4.127746 1.458437 23 O 4.293384 3.564877 4.129286 4.726767 1.458438 16 17 18 19 20 16 C 0.000000 17 C 1.345464 0.000000 18 H 2.972081 2.972082 0.000000 19 H 1.067321 2.244992 3.870915 0.000000 20 H 2.244992 1.067321 3.870921 2.899234 0.000000 21 H 3.014449 3.014447 1.869198 3.922968 3.922958 22 O 2.260437 1.403431 2.083528 3.321107 2.064875 23 O 1.403431 2.260436 2.083530 2.064877 3.321106 21 22 23 21 H 0.000000 22 O 2.082387 0.000000 23 O 2.082386 2.333734 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 1.602346 -1.420957 0.344752 2 6 0 2.193911 -0.771555 -0.870727 3 6 0 2.193400 0.771498 -0.871016 4 6 0 1.602594 1.420961 0.344801 5 6 0 1.107362 0.730957 1.382748 6 6 0 1.107088 -0.730902 1.382653 7 1 0 1.602767 -2.509620 0.327223 8 1 0 3.237383 -1.134291 -0.988122 9 1 0 3.236500 1.134861 -0.989676 10 1 0 1.603408 2.509626 0.327408 11 1 0 0.685931 1.225406 2.255126 12 1 0 0.685219 -1.225308 2.254843 13 1 0 1.649535 -1.137265 -1.766209 14 1 0 1.647807 1.136531 -1.766043 15 6 0 -2.446973 -0.000029 0.800121 16 6 0 -1.466896 -0.672704 -1.155819 17 6 0 -1.466949 0.672760 -1.155805 18 1 0 -1.839280 -0.000018 1.715085 19 1 0 -1.123305 -1.449568 -1.802040 20 1 0 -1.123439 1.449666 -1.802019 21 1 0 -3.535934 -0.000070 0.930697 22 8 0 -2.080159 1.166859 0.005857 23 8 0 -2.080078 -1.166874 0.005828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7388586 0.7713051 0.7488508 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 609.9068959130 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= 9.65D-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) = -500.519453878 A.U. after 13 cycles NFock= 13 Conv=0.64D-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 -- -19.16769 -19.16768 -10.28978 -10.23151 -10.23070 Alpha occ. eigenvalues -- -10.18733 -10.18714 -10.17945 -10.17944 -10.17583 Alpha occ. eigenvalues -- -10.17550 -1.08451 -0.99524 -0.82784 -0.75963 Alpha occ. eigenvalues -- -0.73684 -0.73547 -0.64064 -0.61347 -0.60681 Alpha occ. eigenvalues -- -0.58521 -0.52902 -0.49953 -0.49466 -0.46635 Alpha occ. eigenvalues -- -0.45219 -0.44223 -0.43043 -0.42092 -0.40666 Alpha occ. eigenvalues -- -0.38429 -0.38099 -0.36096 -0.34974 -0.34417 Alpha occ. eigenvalues -- -0.33377 -0.32714 -0.31520 -0.30055 -0.19834 Alpha occ. eigenvalues -- -0.18601 Alpha virt. eigenvalues -- -0.01744 0.04175 0.07923 0.10451 0.10503 Alpha virt. eigenvalues -- 0.10896 0.11655 0.13040 0.13416 0.13626 Alpha virt. eigenvalues -- 0.16073 0.16097 0.16915 0.17952 0.18984 Alpha virt. eigenvalues -- 0.19721 0.19852 0.23687 0.24333 0.25645 Alpha virt. eigenvalues -- 0.27592 0.32935 0.34986 0.39116 0.42364 Alpha virt. eigenvalues -- 0.45995 0.48656 0.49536 0.50612 0.52958 Alpha virt. eigenvalues -- 0.53762 0.53825 0.54369 0.56005 0.58671 Alpha virt. eigenvalues -- 0.59202 0.60555 0.60873 0.63022 0.64589 Alpha virt. eigenvalues -- 0.67251 0.68325 0.70194 0.70603 0.73042 Alpha virt. eigenvalues -- 0.74673 0.76355 0.78517 0.81307 0.82483 Alpha virt. eigenvalues -- 0.82522 0.82915 0.85256 0.85963 0.87152 Alpha virt. eigenvalues -- 0.88345 0.88442 0.91356 0.91861 0.93568 Alpha virt. eigenvalues -- 0.93864 0.94984 0.95105 0.95647 0.95685 Alpha virt. eigenvalues -- 0.99471 1.03012 1.06462 1.07819 1.08334 Alpha virt. eigenvalues -- 1.09623 1.15870 1.18475 1.20816 1.21571 Alpha virt. eigenvalues -- 1.22164 1.27301 1.33768 1.37117 1.41049 Alpha virt. eigenvalues -- 1.41808 1.45806 1.46878 1.49862 1.50835 Alpha virt. eigenvalues -- 1.51966 1.56488 1.58500 1.69957 1.70038 Alpha virt. eigenvalues -- 1.71051 1.74761 1.84331 1.84735 1.87773 Alpha virt. eigenvalues -- 1.89283 1.89897 1.90686 1.92092 1.92263 Alpha virt. eigenvalues -- 1.94926 1.99122 2.00659 2.02298 2.05113 Alpha virt. eigenvalues -- 2.05604 2.13458 2.15737 2.18082 2.18305 Alpha virt. eigenvalues -- 2.19754 2.20479 2.23552 2.24033 2.27751 Alpha virt. eigenvalues -- 2.34235 2.35714 2.37022 2.39586 2.44232 Alpha virt. eigenvalues -- 2.49683 2.52680 2.55886 2.56441 2.59806 Alpha virt. eigenvalues -- 2.64431 2.67149 2.68113 2.71401 2.71781 Alpha virt. eigenvalues -- 2.73258 2.77632 2.83860 2.88270 2.98723 Alpha virt. eigenvalues -- 3.10313 3.23434 3.93411 3.99715 4.10402 Alpha virt. eigenvalues -- 4.16756 4.19043 4.20086 4.31144 4.36430 Alpha virt. eigenvalues -- 4.40168 4.41824 4.68761 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.890414 0.374081 -0.028045 -0.030630 -0.029423 0.676575 2 C 0.374081 5.061582 0.339960 -0.028043 -0.033232 -0.022524 3 C -0.028045 0.339960 5.061591 0.374092 -0.022524 -0.033233 4 C -0.030630 -0.028043 0.374092 4.890418 0.676575 -0.029421 5 C -0.029423 -0.033232 -0.022524 0.676575 4.826233 0.415638 6 C 0.676575 -0.022524 -0.033233 -0.029421 0.415638 4.826240 7 H 0.360422 -0.057088 0.004683 0.000072 0.005699 -0.035563 8 H -0.034439 0.363002 -0.033148 0.001763 0.001535 -0.001855 9 H 0.001770 -0.033146 0.363004 -0.034422 -0.001837 0.001530 10 H 0.000072 0.004683 -0.057086 0.360421 -0.035564 0.005699 11 H 0.006498 -0.000129 0.006606 -0.049095 0.361491 -0.051776 12 H -0.049093 0.006606 -0.000129 0.006498 -0.051777 0.361491 13 H -0.035330 0.361199 -0.032760 0.001852 0.001429 -0.001564 14 H 0.001846 -0.032765 0.361171 -0.035355 -0.001580 0.001433 15 C 0.000058 -0.000016 -0.000016 0.000058 -0.000210 -0.000210 16 C 0.002714 -0.000958 0.000022 -0.000640 -0.001200 0.001364 17 C -0.000637 0.000023 -0.000964 0.002709 0.001372 -0.001205 18 H 0.000191 0.000018 0.000019 0.000190 0.000721 0.000720 19 H -0.000010 0.000156 -0.000065 0.000008 0.000001 -0.000074 20 H 0.000008 -0.000065 0.000155 -0.000012 -0.000074 0.000001 21 H 0.000003 0.000000 0.000000 0.000003 0.000058 0.000058 22 O 0.000016 -0.000010 -0.000054 -0.000713 0.001185 -0.000119 23 O -0.000715 -0.000054 -0.000010 0.000016 -0.000120 0.001188 7 8 9 10 11 12 1 C 0.360422 -0.034439 0.001770 0.000072 0.006498 -0.049093 2 C -0.057088 0.363002 -0.033146 0.004683 -0.000129 0.006606 3 C 0.004683 -0.033148 0.363004 -0.057086 0.006606 -0.000129 4 C 0.000072 0.001763 -0.034422 0.360421 -0.049095 0.006498 5 C 0.005699 0.001535 -0.001837 -0.035564 0.361491 -0.051777 6 C -0.035563 -0.001855 0.001530 0.005699 -0.051776 0.361491 7 H 0.609652 -0.000654 -0.000149 0.000008 -0.000159 -0.008144 8 H -0.000654 0.606875 -0.012635 -0.000149 0.000013 -0.000173 9 H -0.000149 -0.012635 0.606874 -0.000666 -0.000173 0.000013 10 H 0.000008 -0.000149 -0.000666 0.609653 -0.008144 -0.000159 11 H -0.000159 0.000013 -0.000173 -0.008144 0.620752 -0.006485 12 H -0.008144 -0.000173 0.000013 -0.000159 -0.006485 0.620748 13 H -0.000948 -0.039915 0.005103 -0.000148 0.000014 -0.000170 14 H -0.000148 0.005112 -0.039912 -0.000936 -0.000170 0.000014 15 C 0.000005 0.000000 0.000000 0.000005 -0.000190 -0.000190 16 C -0.000114 0.000092 0.000032 -0.000008 0.000035 0.000021 17 C -0.000008 0.000032 0.000092 -0.000114 0.000021 0.000035 18 H -0.000007 0.000001 0.000001 -0.000007 0.001047 0.001048 19 H 0.000042 -0.000008 0.000001 0.000000 0.000000 -0.000005 20 H 0.000000 0.000001 -0.000008 0.000042 -0.000005 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 -0.000005 -0.000005 22 O 0.000000 0.000000 -0.000002 0.000006 0.000000 -0.000017 23 O 0.000006 -0.000002 0.000000 0.000000 -0.000017 0.000001 13 14 15 16 17 18 1 C -0.035330 0.001846 0.000058 0.002714 -0.000637 0.000191 2 C 0.361199 -0.032765 -0.000016 -0.000958 0.000023 0.000018 3 C -0.032760 0.361171 -0.000016 0.000022 -0.000964 0.000019 4 C 0.001852 -0.035355 0.000058 -0.000640 0.002709 0.000190 5 C 0.001429 -0.001580 -0.000210 -0.001200 0.001372 0.000721 6 C -0.001564 0.001433 -0.000210 0.001364 -0.001205 0.000720 7 H -0.000948 -0.000148 0.000005 -0.000114 -0.000008 -0.000007 8 H -0.039915 0.005112 0.000000 0.000092 0.000032 0.000001 9 H 0.005103 -0.039912 0.000000 0.000032 0.000092 0.000001 10 H -0.000148 -0.000936 0.000005 -0.000008 -0.000114 -0.000007 11 H 0.000014 -0.000170 -0.000190 0.000035 0.000021 0.001047 12 H -0.000170 0.000014 -0.000190 0.000021 0.000035 0.001048 13 H 0.612501 -0.013166 -0.000008 0.001455 0.000476 0.000002 14 H -0.013166 0.612533 -0.000008 0.000480 0.001464 0.000002 15 C -0.000008 -0.000008 4.663008 -0.055659 -0.055660 0.354437 16 C 0.001455 0.000480 -0.055659 4.817534 0.617581 0.005275 17 C 0.000476 0.001464 -0.055660 0.617581 4.817532 0.005274 18 H 0.000002 0.000002 0.354437 0.005275 0.005274 0.631329 19 H 0.001666 -0.000057 0.006347 0.372755 -0.040905 -0.000169 20 H -0.000057 0.001672 0.006347 -0.040905 0.372752 -0.000169 21 H 0.000000 0.000000 0.360497 0.004975 0.004977 -0.061801 22 O -0.000009 -0.000026 0.254358 -0.039726 0.242534 -0.044116 23 O -0.000026 -0.000009 0.254358 0.242529 -0.039724 -0.044118 19 20 21 22 23 1 C -0.000010 0.000008 0.000003 0.000016 -0.000715 2 C 0.000156 -0.000065 0.000000 -0.000010 -0.000054 3 C -0.000065 0.000155 0.000000 -0.000054 -0.000010 4 C 0.000008 -0.000012 0.000003 -0.000713 0.000016 5 C 0.000001 -0.000074 0.000058 0.001185 -0.000120 6 C -0.000074 0.000001 0.000058 -0.000119 0.001188 7 H 0.000042 0.000000 0.000000 0.000000 0.000006 8 H -0.000008 0.000001 0.000000 0.000000 -0.000002 9 H 0.000001 -0.000008 0.000000 -0.000002 0.000000 10 H 0.000000 0.000042 0.000000 0.000006 0.000000 11 H 0.000000 -0.000005 -0.000005 0.000000 -0.000017 12 H -0.000005 0.000000 -0.000005 -0.000017 0.000001 13 H 0.001666 -0.000057 0.000000 -0.000009 -0.000026 14 H -0.000057 0.001672 0.000000 -0.000026 -0.000009 15 C 0.006347 0.006347 0.360497 0.254358 0.254358 16 C 0.372755 -0.040905 0.004975 -0.039726 0.242529 17 C -0.040905 0.372752 0.004977 0.242534 -0.039724 18 H -0.000169 -0.000169 -0.061801 -0.044116 -0.044118 19 H 0.534582 0.000582 -0.000189 0.002650 -0.037370 20 H 0.000582 0.534576 -0.000189 -0.037368 0.002650 21 H -0.000189 -0.000189 0.618725 -0.040438 -0.040438 22 O 0.002650 -0.037368 -0.040438 8.192266 -0.038529 23 O -0.037370 0.002650 -0.040438 -0.038529 8.192272 Mulliken charges: 1 1 C -0.106348 2 C -0.303282 3 C -0.303269 4 C -0.106346 5 C -0.114392 6 C -0.114392 7 H 0.122393 8 H 0.144551 9 H 0.144530 10 H 0.122392 11 H 0.119871 12 H 0.119872 13 H 0.138405 14 H 0.138409 15 C 0.212689 16 C 0.072345 17 C 0.072342 18 H 0.150112 19 H 0.160062 20 H 0.160066 21 H 0.153771 22 O -0.491889 23 O -0.491890 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016045 2 C -0.020325 3 C -0.020331 4 C 0.016046 5 C 0.005478 6 C 0.005480 15 C 0.516571 16 C 0.232407 17 C 0.232407 22 O -0.491889 23 O -0.491890 Electronic spatial extent (au): = 1775.8097 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5781 Y= -0.0001 Z= -0.7142 Tot= 0.9188 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.3885 YY= -65.6823 ZZ= -59.8700 XY= 0.0006 XZ= -4.1026 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4082 YY= -1.7021 ZZ= 4.1103 XY= 0.0006 XZ= -4.1026 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.1908 YYY= 0.0004 ZZZ= 1.2626 XYY= 5.0012 XXY= 0.0010 XXZ= 2.1334 XZZ= -13.7222 YZZ= 0.0003 YYZ= -5.6879 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1368.6732 YYYY= -463.5958 ZZZZ= -443.4545 XXXY= 0.0064 XXXZ= -54.0182 YYYX= 0.0054 YYYZ= 0.0022 ZZZX= -8.1483 ZZZY= 0.0071 XXYY= -333.3242 XXZZ= -316.9908 YYZZ= -145.5186 XXYZ= -0.0044 YYXZ= 3.7810 ZZXY= 0.0019 N-N= 6.099068959130D+02 E-N=-2.384858590939D+03 KE= 4.957136331068D+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,-0.92651757,-0.01597444,0.|C,0,-0.1242737 3,0.63341716,-1.08800647|C,0,-0.12471218,2.17647015,-1.08838902|C,0,-0 .92626011,2.82594426,0.00008218|C,0,-1.60156469,2.13594875,0.93097707| C,0,-1.60182882,0.67408981,0.93083922|H,0,-0.92293348,-1.10463673,-0.0 1715836|H,0,0.92317837,0.2706732,-1.01416685|H,0,0.92261049,2.53982524 ,-1.01586345|H,0,-0.92229508,3.91460837,-0.01687836|H,0,-2.17424938,2. 63040537,1.71243176|H,0,-2.17491873,0.17969113,1.71203344|H,0,-0.49718 117,0.26770661,-2.06737998|H,0,-0.49889205,2.54150308,-2.0675391|C,0,- 4.99124856,1.40498553,-0.28673772|C,0,-3.6726299,0.73229388,-2.0324389 3|C,0,-3.67267299,2.07775801,-2.03243984|H,0,-4.55961191,1.4049969,0.7 2328171|H,0,-3.21752051,-0.04457584,-2.60560853|H,0,-3.21763326,2.8546 5787,-2.60562284|H,0,-6.08582984,1.40495344,-0.35586602|O,0,-4.4864316 5,2.57186777,-1.00128895|O,0,-4.48636514,0.23813419,-1.00129408||Versi on=EM64W-G09RevD.01|State=1-A|HF=-500.5194539|RMSD=6.432e-009|Dipole=0 .2746281,-0.0000328,-0.235067|Quadrupole=-0.5427539,-1.2654332,1.80818 7,0.0004198,-3.7139812,0.0003241|PG=C01 [X(C9H12O2)]||@ NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 24 15:50:48 2018.