Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4680. 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 19-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex2\exots\jshen y3_ex2_exo_opt3_by3lp_e.chk Default route: MaxDisk=10GB --------------------------------------------------- # b3lyp/6-31g(d) geom=connectivity pop=full gfprint --------------------------------------------------- 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=1,24=100,25=1,30=1,74=-5/1,2,3; 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 2.10948 -0.70416 -0.72668 H 2.64902 -1.24488 -1.50187 C 2.10965 0.7036 -0.72694 H 2.64931 1.24391 -1.50233 C -2.40447 0.00016 0.41852 C -0.75847 -0.69481 -0.97066 C -0.75855 0.69441 -0.97104 O -1.81589 -1.14798 -0.1853 O -1.81582 1.14801 -0.18583 C 1.19375 -1.36451 0.07838 H 1.08823 -2.4447 -0.01187 C 1.19423 1.36454 0.07795 H 1.08886 2.44469 -0.01282 C 0.79263 0.77939 1.41655 H 1.50799 1.14233 2.16763 H -0.18069 1.18392 1.71526 C 0.79256 -0.77876 1.41687 H -0.1807 -1.18308 1.71602 H 1.50813 -1.14146 2.16785 H -0.50612 1.34421 -1.79234 H -0.5064 -1.34488 -1.79188 H -2.20095 0.00043 1.49817 H -3.48778 0.00017 0.23949 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109484 -0.704157 -0.726684 2 1 0 2.649022 -1.244877 -1.501868 3 6 0 2.109645 0.703599 -0.726939 4 1 0 2.649314 1.243905 -1.502326 5 6 0 -2.404474 0.000161 0.418521 6 6 0 -0.758468 -0.694811 -0.970659 7 6 0 -0.758551 0.694406 -0.971038 8 8 0 -1.815891 -1.147980 -0.185295 9 8 0 -1.815824 1.148009 -0.185829 10 6 0 1.193745 -1.364512 0.078376 11 1 0 1.088232 -2.444696 -0.011869 12 6 0 1.194232 1.364538 0.077952 13 1 0 1.088861 2.444689 -0.012822 14 6 0 0.792629 0.779394 1.416553 15 1 0 1.507985 1.142327 2.167628 16 1 0 -0.180688 1.183922 1.715255 17 6 0 0.792562 -0.778764 1.416867 18 1 0 -0.180701 -1.183077 1.716017 19 1 0 1.508126 -1.141462 2.167850 20 1 0 -0.506120 1.344206 -1.792341 21 1 0 -0.506397 -1.344881 -1.791875 22 1 0 -2.200952 0.000426 1.498165 23 1 0 -3.487781 0.000165 0.239487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088297 0.000000 3 C 1.407756 2.165179 0.000000 4 H 2.165175 2.488782 1.088301 0.000000 5 C 4.709923 5.547597 4.710008 5.547732 0.000000 6 C 2.878326 3.492240 3.200160 3.956547 2.263215 7 C 3.200205 3.956533 2.878579 3.492529 2.263164 8 O 3.987311 4.655986 4.373963 5.233903 1.424518 9 O 4.373910 5.233805 3.987431 4.656159 1.424536 10 C 1.386639 2.151584 2.400935 3.379518 3.863316 11 H 2.140886 2.468953 3.386203 4.273665 4.285039 12 C 2.400963 3.379540 1.386604 2.151533 3.863702 13 H 3.386222 4.273670 2.140878 2.468910 4.285460 14 C 2.920359 4.007624 2.516910 3.490402 3.438712 15 H 3.485448 4.523926 2.988812 3.844673 4.435229 16 H 3.843540 4.925059 3.382403 4.285480 2.833378 17 C 2.516875 3.490375 2.920276 4.007544 3.438671 18 H 3.382469 4.285550 3.843601 4.925135 2.833499 19 H 2.988510 3.844368 3.485094 4.523547 4.435301 20 H 3.488954 4.091778 2.896150 3.170321 3.209068 21 H 2.896203 3.170296 3.489131 4.091963 3.209001 22 H 4.901658 5.837228 4.901713 5.837317 1.098659 23 H 5.723542 6.499446 5.723633 6.499595 1.098001 6 7 8 9 10 6 C 0.000000 7 C 1.389217 0.000000 8 O 1.392947 2.264894 0.000000 9 O 2.264938 1.392887 2.295989 0.000000 10 C 2.315191 3.025206 3.028914 3.929386 0.000000 11 H 2.718764 3.766241 3.185197 4.622914 1.089071 12 C 3.025482 2.315776 3.929744 3.029340 2.729050 13 H 3.766502 2.719301 4.623267 3.185672 3.811736 14 C 3.205926 2.848504 3.617328 3.083429 2.558895 15 H 4.284942 3.897312 4.672248 4.072653 3.278409 16 H 3.328303 2.791007 3.423996 2.507804 3.326102 17 C 2.848337 3.205974 3.083386 3.617287 1.515126 18 H 2.791137 3.328531 2.508000 3.424121 2.145667 19 H 3.897074 4.284957 4.072643 4.672272 2.124733 20 H 2.212788 1.077265 3.241772 2.081994 3.704899 21 H 1.077277 2.212701 2.081981 3.241679 2.527589 22 H 2.942653 2.942634 2.073920 2.073911 3.924643 23 H 3.065387 3.065296 2.072171 2.072168 4.879035 11 12 13 14 15 11 H 0.000000 12 C 3.811767 0.000000 13 H 4.889385 1.089068 0.000000 14 C 3.538718 1.515101 2.214514 0.000000 15 H 4.218191 2.124750 2.574136 1.098894 0.000000 16 H 4.214260 2.145644 2.487476 1.095542 1.748710 17 C 2.214506 2.558862 3.538708 1.558158 2.183131 18 H 2.487461 3.326265 4.214423 2.210960 2.909144 19 H 2.574083 3.278146 4.218008 2.183133 2.283789 20 H 4.479712 2.527767 2.630915 3.507529 4.447328 21 H 2.630752 3.705313 4.480036 4.061283 5.091326 22 H 4.367786 3.924931 4.368109 3.094346 3.938062 23 H 5.194268 4.879432 5.194710 4.507171 5.475394 16 17 18 19 20 16 H 0.000000 17 C 2.210970 0.000000 18 H 2.366999 1.095537 0.000000 19 H 2.909355 1.098889 1.748720 0.000000 20 H 3.526305 4.061107 4.336085 5.091055 0.000000 21 H 4.336000 3.507678 3.526693 4.447370 2.689087 22 H 2.351437 3.094329 2.351500 3.938229 3.937719 23 H 3.809992 4.507138 3.810116 5.475489 3.850334 21 22 23 21 H 0.000000 22 H 3.937732 0.000000 23 H 3.850225 1.800055 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 -2.109484 0.704157 -0.726684 2 1 0 -2.649022 1.244877 -1.501868 3 6 0 -2.109645 -0.703599 -0.726939 4 1 0 -2.649314 -1.243905 -1.502326 5 6 0 2.404474 -0.000161 0.418521 6 6 0 0.758468 0.694811 -0.970659 7 6 0 0.758551 -0.694406 -0.971038 8 8 0 1.815891 1.147980 -0.185295 9 8 0 1.815824 -1.148009 -0.185829 10 6 0 -1.193745 1.364512 0.078376 11 1 0 -1.088232 2.444696 -0.011869 12 6 0 -1.194232 -1.364538 0.077952 13 1 0 -1.088861 -2.444689 -0.012822 14 6 0 -0.792629 -0.779394 1.416553 15 1 0 -1.507985 -1.142327 2.167628 16 1 0 0.180688 -1.183922 1.715255 17 6 0 -0.792562 0.778764 1.416867 18 1 0 0.180701 1.183077 1.716017 19 1 0 -1.508126 1.141462 2.167850 20 1 0 0.506120 -1.344206 -1.792341 21 1 0 0.506397 1.344881 -1.791875 22 1 0 2.200952 -0.000426 1.498165 23 1 0 3.487781 -0.000165 0.239487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100555 1.0126946 0.9486282 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.986346990517 1.330663761843 -1.373233814286 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.986346990517 1.330663761843 -1.373233814286 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.986346990517 1.330663761843 -1.373233814286 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.986346990517 1.330663761843 -1.373233814286 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -5.005926097977 2.352476427349 -2.838119276881 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -5.005926097977 2.352476427349 -2.838119276881 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -3.986651108395 -1.329609540098 -1.373715694450 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 -3.986651108395 -1.329609540098 -1.373715694450 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 -3.986651108395 -1.329609540098 -1.373715694450 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -3.986651108395 -1.329609540098 -1.373715694450 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -5.006477671665 -2.350639957133 -2.838984771450 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -5.006477671665 -2.350639957133 -2.838984771450 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 4.543797468886 -0.000303958096 0.790890001725 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 4.543797468886 -0.000303958096 0.790890001725 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 4.543797468886 -0.000303958096 0.790890001725 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 4.543797468886 -0.000303958096 0.790890001725 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 1.433296852595 1.313002642232 -1.834279747557 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 18 SP 3 bf 51 - 54 1.433296852595 1.313002642232 -1.834279747557 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 19 SP 1 bf 55 - 58 1.433296852595 1.313002642232 -1.834279747557 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 1.433296852595 1.313002642232 -1.834279747557 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.433453826207 -1.312237026910 -1.834995953761 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.433453826207 -1.312237026910 -1.834995953761 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.433453826207 -1.312237026910 -1.834995953761 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.433453826207 -1.312237026910 -1.834995953761 0.8000000000D+00 0.1000000000D+01 Atom O8 Shell 25 S 6 bf 80 - 80 3.431536687996 2.169368040313 -0.350156872929 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 26 SP 3 bf 81 - 84 3.431536687996 2.169368040313 -0.350156872929 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 27 SP 1 bf 85 - 88 3.431536687996 2.169368040313 -0.350156872929 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 28 D 1 bf 89 - 94 3.431536687996 2.169368040313 -0.350156872929 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 29 S 6 bf 95 - 95 3.431410285154 -2.169422373811 -0.351165986684 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 30 SP 3 bf 96 - 99 3.431410285154 -2.169422373811 -0.351165986684 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 31 SP 1 bf 100 - 103 3.431410285154 -2.169422373811 -0.351165986684 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 32 D 1 bf 104 - 109 3.431410285154 -2.169422373811 -0.351165986684 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 33 S 6 bf 110 - 110 -2.255851131370 2.578553945607 0.148109106255 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 34 SP 3 bf 111 - 114 -2.255851131370 2.578553945607 0.148109106255 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 35 SP 1 bf 115 - 118 -2.255851131370 2.578553945607 0.148109106255 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 36 D 1 bf 119 - 124 -2.255851131370 2.578553945607 0.148109106255 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 125 - 125 -2.056460556148 4.619805888328 -0.022429228608 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 126 - 126 -2.056460556148 4.619805888328 -0.022429228608 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 39 S 6 bf 127 - 127 -2.256771179803 -2.578603157389 0.147307862374 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 40 SP 3 bf 128 - 131 -2.256771179803 -2.578603157389 0.147307862374 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 41 SP 1 bf 132 - 135 -2.256771179803 -2.578603157389 0.147307862374 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 42 D 1 bf 136 - 141 -2.256771179803 -2.578603157389 0.147307862374 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 142 - 142 -2.057648749220 -4.619792719968 -0.024230137612 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 143 - 143 -2.057648749220 -4.619792719968 -0.024230137612 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -1.497851548874 -1.472841212564 2.676897153581 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 -1.497851548874 -1.472841212564 2.676897153581 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 -1.497851548874 -1.472841212564 2.676897153581 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -1.497851548874 -1.472841212564 2.676897153581 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 49 S 3 bf 159 - 159 -2.849678443383 -2.158685252208 4.096223208838 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 50 S 1 bf 160 - 160 -2.849678443383 -2.158685252208 4.096223208838 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 51 S 3 bf 161 - 161 0.341451058398 -2.237288257129 3.241362128926 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 52 S 1 bf 162 - 162 0.341451058398 -2.237288257129 3.241362128926 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 53 S 6 bf 163 - 163 -1.497725078930 1.471650679207 2.677490527587 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 54 SP 3 bf 164 - 167 -1.497725078930 1.471650679207 2.677490527587 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 55 SP 1 bf 168 - 171 -1.497725078930 1.471650679207 2.677490527587 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 56 D 1 bf 172 - 177 -1.497725078930 1.471650679207 2.677490527587 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 0.341475409571 2.235691609686 3.242802100240 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 0.341475409571 2.235691609686 3.242802100240 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -2.849945102468 2.157050503076 4.096642728040 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -2.849945102468 2.157050503076 4.096642728040 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 0.956428427852 -2.540181091016 -3.387033695879 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 0.956428427852 -2.540181091016 -3.387033695879 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 0.956951637432 2.541456886512 -3.386153083501 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 0.956951637432 2.541456886512 -3.386153083501 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.159196626893 -0.000804754030 2.831121482738 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 4.159196626893 -0.000804754030 2.831121482738 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.590951016724 -0.000311418479 0.452564773250 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 6.590951016724 -0.000311418479 0.452564773250 0.1612777588D+00 0.1000000000D+01 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 650.5227993926 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= 1.05D-03 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=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. 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) = -500.488650055 A.U. after 15 cycles NFock= 15 Conv=0.87D-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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23801 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44356 -0.44106 -0.40557 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12246 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16393 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22882 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31362 0.32662 0.37011 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47795 0.49140 0.50828 0.52316 Alpha virt. eigenvalues -- 0.54650 0.54787 0.54869 0.56890 0.57936 Alpha virt. eigenvalues -- 0.60745 0.61335 0.61823 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77535 0.79575 0.79877 0.81067 0.82848 Alpha virt. eigenvalues -- 0.84198 0.85444 0.86452 0.88063 0.88448 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93718 Alpha virt. eigenvalues -- 0.94027 0.95123 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02718 1.09205 1.09918 1.11416 1.14920 Alpha virt. eigenvalues -- 1.15180 1.18936 1.20408 1.25130 1.26445 Alpha virt. eigenvalues -- 1.36726 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49206 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72041 1.72341 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90844 1.93559 1.95825 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00053 2.01935 2.04152 2.08884 Alpha virt. eigenvalues -- 2.12026 2.14077 2.16027 2.23002 2.25490 Alpha virt. eigenvalues -- 2.26210 2.27979 2.29194 2.30952 2.31851 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43437 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52228 2.54540 2.59889 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76584 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10569 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36205 4.37023 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87451 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23801 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 2 2S -0.00003 0.00011 -0.00007 -0.00010 -0.00006 3 2PX 0.00000 0.00001 -0.00002 -0.00007 -0.00005 4 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 -0.00001 6 3S 0.00049 -0.00106 0.00019 0.00041 -0.00110 7 3PX 0.00021 -0.00041 0.00024 -0.00002 -0.00054 8 3PY -0.00026 0.00007 -0.00025 0.00017 0.00035 9 3PZ 0.00017 -0.00023 0.00019 -0.00007 -0.00056 10 4XX 0.00000 0.00001 -0.00001 -0.00006 -0.00003 11 4YY 0.00000 0.00002 -0.00003 -0.00006 -0.00005 12 4ZZ -0.00001 0.00004 -0.00003 -0.00007 -0.00004 13 4XY -0.00001 0.00000 -0.00001 0.00002 0.00001 14 4XZ 0.00000 -0.00002 0.00002 0.00000 0.00001 15 4YZ 0.00000 -0.00001 0.00000 0.00006 0.00006 16 2 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00002 17 2S 0.00008 -0.00005 0.00012 -0.00020 -0.00028 18 3 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 19 2S 0.00011 -0.00001 -0.00007 -0.00010 0.00006 20 2PX 0.00001 0.00000 -0.00002 -0.00007 0.00005 21 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 22 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 23 3S -0.00113 0.00030 0.00019 0.00040 0.00110 24 3PX -0.00044 0.00013 0.00024 -0.00002 0.00054 25 3PY -0.00012 0.00024 0.00025 -0.00017 0.00035 26 3PZ -0.00025 0.00013 0.00019 -0.00007 0.00056 27 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 28 4YY 0.00002 0.00000 -0.00003 -0.00006 0.00005 29 4ZZ 0.00004 0.00000 -0.00003 -0.00007 0.00004 30 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 31 4XZ -0.00002 0.00000 0.00002 0.00000 -0.00001 32 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00006 33 4 H 1S 0.00001 0.00001 0.00003 0.00001 0.00002 34 2S -0.00007 0.00007 0.00012 -0.00020 0.00028 35 5 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 36 2S 0.00022 0.00027 0.04864 -0.00058 0.00000 37 2PX -0.00010 -0.00012 -0.00077 -0.00008 0.00000 38 2PY -0.00032 0.00027 0.00000 0.00000 -0.00008 39 2PZ -0.00013 -0.00016 -0.00066 -0.00010 0.00000 40 3S -0.00183 -0.00219 -0.01350 0.00274 0.00001 41 3PX 0.00027 0.00033 0.00060 -0.00136 0.00000 42 3PY 0.00087 -0.00073 0.00000 0.00000 -0.00025 43 3PZ 0.00037 0.00045 -0.00001 -0.00099 0.00000 44 4XX 0.00005 0.00006 -0.00875 0.00007 0.00000 45 4YY 0.00025 0.00030 -0.00875 0.00003 0.00000 46 4ZZ 0.00007 0.00008 -0.00878 0.00002 0.00000 47 4XY 0.00010 -0.00008 0.00000 0.00000 -0.00002 48 4XZ 0.00006 0.00007 0.00006 0.00025 0.00000 49 4YZ 0.00013 -0.00011 0.00000 0.00000 -0.00003 50 6 C 1S -0.00001 0.00001 -0.00012 0.70034 0.70406 51 2S 0.00003 0.00031 -0.00038 0.03452 0.03569 52 2PX -0.00006 0.00026 0.00006 0.00041 0.00036 53 2PY 0.00001 0.00015 0.00014 0.00024 -0.00010 54 2PZ -0.00005 0.00020 0.00002 0.00060 0.00067 55 3S 0.00047 -0.00221 0.00089 -0.00712 -0.01901 56 3PX 0.00049 -0.00099 0.00066 0.00005 -0.00024 57 3PY 0.00000 -0.00064 -0.00057 -0.00048 0.00480 58 3PZ 0.00050 -0.00083 0.00080 -0.00080 -0.00264 59 4XX -0.00005 0.00011 0.00007 -0.00638 -0.00613 60 4YY -0.00012 0.00009 -0.00003 -0.00643 -0.00591 61 4ZZ -0.00004 0.00005 -0.00003 -0.00633 -0.00606 62 4XY 0.00002 0.00008 -0.00004 0.00009 -0.00002 63 4XZ -0.00002 0.00007 0.00018 0.00019 0.00019 64 4YZ 0.00002 0.00007 0.00000 -0.00007 -0.00001 65 7 C 1S 0.00001 -0.00001 -0.00012 0.70372 -0.70068 66 2S 0.00030 0.00009 -0.00038 0.03469 -0.03552 67 2PX 0.00026 -0.00002 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0.00072 -0.00031 88 3PZ 0.00002 -0.00015 0.00039 -0.00014 0.00008 89 4XX 0.00076 -0.00818 -0.00010 -0.00015 -0.00038 90 4YY 0.00071 -0.00827 -0.00050 -0.00004 -0.00038 91 4ZZ 0.00076 -0.00819 -0.00002 -0.00008 -0.00034 92 4XY -0.00001 0.00001 0.00016 -0.00009 -0.00017 93 4XZ -0.00002 -0.00004 -0.00020 -0.00032 -0.00037 94 4YZ 0.00000 0.00002 0.00020 -0.00004 -0.00013 95 9 O 1S 0.98867 0.08934 -0.00007 -0.00003 0.00014 96 2S 0.02562 0.00238 0.00001 0.00009 0.00035 97 2PX -0.00026 -0.00002 -0.00009 0.00008 -0.00006 98 2PY 0.00088 0.00006 0.00000 0.00004 0.00003 99 2PZ -0.00010 0.00001 -0.00006 0.00006 -0.00002 100 3S 0.01316 0.00100 0.00114 0.00001 -0.00351 101 3PX -0.00036 0.00007 0.00053 -0.00028 0.00045 102 3PY 0.00037 0.00013 -0.00039 -0.00072 -0.00031 103 3PZ -0.00015 -0.00001 0.00039 -0.00014 -0.00008 104 4XX -0.00819 -0.00072 -0.00010 -0.00015 0.00038 105 4YY -0.00827 -0.00079 -0.00050 -0.00004 0.00038 106 4ZZ -0.00819 -0.00072 -0.00002 -0.00008 0.00034 107 4XY -0.00001 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00014 -0.00002 0.00008 184 21 H 1S 0.00000 0.00000 -0.00001 -0.00002 0.00000 185 2S 0.00000 0.00004 -0.00002 -0.00010 0.00003 186 22 H 1S 0.00000 0.00000 -0.00008 -0.00006 0.00000 187 2S -0.00001 0.00000 -0.00056 0.00109 -0.00010 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00002 0.00001 0.00001 171 172 173 174 175 171 3PZ 0.09075 172 4XX 0.00000 0.00113 173 4YY 0.00000 -0.00011 0.00121 174 4ZZ 0.00000 -0.00006 -0.00011 0.00105 175 4XY 0.00000 0.00000 0.00000 0.00000 0.00096 176 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00550 0.00438 -0.00079 -0.00093 0.00195 179 2S 0.00409 0.00431 -0.00102 -0.00230 0.00042 180 19 H 1S 0.02915 0.00062 -0.00087 0.00098 0.00087 181 2S 0.02842 0.00050 -0.00155 0.00172 0.00021 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00006 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 185 2S 0.00049 0.00000 0.00000 -0.00001 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00006 0.00001 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00002 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 4XZ 0.00130 177 4YZ 0.00000 0.00091 178 18 H 1S 0.00105 0.00021 0.21593 179 2S 0.00029 0.00003 0.11187 0.16628 180 19 H 1S 0.00338 0.00098 -0.00052 -0.00841 0.21529 181 2S 0.00078 0.00021 -0.00817 -0.02546 0.11393 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 -0.00005 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00003 0.00000 185 2S 0.00000 0.00000 0.00001 0.00048 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 -0.00037 0.00000 187 2S 0.00000 0.00000 0.00030 -0.00171 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 189 2S 0.00000 0.00000 0.00001 0.00025 0.00000 181 182 183 184 185 181 2S 0.15893 182 20 H 1S 0.00000 0.21549 183 2S 0.00000 0.10062 0.12398 184 21 H 1S 0.00000 0.00000 -0.00015 0.21549 185 2S -0.00006 -0.00015 0.00011 0.10063 0.12400 186 22 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 187 2S 0.00008 -0.00001 -0.00038 -0.00001 -0.00038 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00008 0.00000 0.00008 186 187 188 189 186 22 H 1S 0.22400 187 2S 0.12136 0.19867 188 23 H 1S -0.00073 -0.01284 0.22350 189 2S -0.01186 -0.04733 0.11454 0.16575 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64894 4 2PY 0.74794 5 2PZ 0.68317 6 3S 0.50003 7 3PX 0.32196 8 3PY 0.20205 9 3PZ 0.30105 10 4XX -0.01176 11 4YY 0.00155 12 4ZZ -0.00528 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 H 1S 0.53307 17 2S 0.35111 18 3 C 1S 1.99191 19 2S 0.70502 20 2PX 0.64892 21 2PY 0.74796 22 2PZ 0.68317 23 3S 0.50002 24 3PX 0.32200 25 3PY 0.20202 26 3PZ 0.30105 27 4XX -0.01177 28 4YY 0.00154 29 4ZZ -0.00527 30 4XY 0.00869 31 4XZ 0.00540 32 4YZ 0.00997 33 4 H 1S 0.53307 34 2S 0.35111 35 5 C 1S 1.99193 36 2S 0.70992 37 2PX 0.72992 38 2PY 0.53053 39 2PZ 0.72499 40 3S 0.45538 41 3PX 0.24758 42 3PY 0.09852 43 3PZ 0.23707 44 4XX 0.01405 45 4YY 0.00334 46 4ZZ 0.01374 47 4XY 0.01769 48 4XZ 0.00681 49 4YZ 0.01935 50 6 C 1S 1.99219 51 2S 0.70394 52 2PX 0.59317 53 2PY 0.75709 54 2PZ 0.65428 55 3S 0.49500 56 3PX 0.25388 57 3PY 0.17401 58 3PZ 0.26757 59 4XX -0.00742 60 4YY 0.00527 61 4ZZ -0.00003 62 4XY 0.01112 63 4XZ 0.01091 64 4YZ 0.01425 65 7 C 1S 1.99219 66 2S 0.70395 67 2PX 0.59318 68 2PY 0.75707 69 2PZ 0.65431 70 3S 0.49493 71 3PX 0.25388 72 3PY 0.17398 73 3PZ 0.26759 74 4XX -0.00742 75 4YY 0.00526 76 4ZZ -0.00002 77 4XY 0.01112 78 4XZ 0.01090 79 4YZ 0.01425 80 8 O 1S 1.99234 81 2S 0.89932 82 2PX 0.93691 83 2PY 0.96349 84 2PZ 1.01245 85 3S 1.00628 86 3PX 0.52120 87 3PY 0.55960 88 3PZ 0.56889 89 4XX 0.00128 90 4YY -0.00122 91 4ZZ -0.00485 92 4XY 0.00766 93 4XZ 0.00371 94 4YZ 0.00695 95 9 O 1S 1.99234 96 2S 0.89932 97 2PX 0.93693 98 2PY 0.96355 99 2PZ 1.01237 100 3S 1.00628 101 3PX 0.52120 102 3PY 0.55964 103 3PZ 0.56881 104 4XX 0.00128 105 4YY -0.00122 106 4ZZ -0.00484 107 4XY 0.00766 108 4XZ 0.00371 109 4YZ 0.00695 110 10 C 1S 1.99262 111 2S 0.70383 112 2PX 0.61236 113 2PY 0.72533 114 2PZ 0.68246 115 3S 0.59623 116 3PX 0.32763 117 3PY 0.24316 118 3PZ 0.25790 119 4XX -0.01514 120 4YY 0.01157 121 4ZZ -0.00535 122 4XY 0.00395 123 4XZ 0.00662 124 4YZ 0.00631 125 11 H 1S 0.53359 126 2S 0.34361 127 12 C 1S 1.99262 128 2S 0.70384 129 2PX 0.61234 130 2PY 0.72535 131 2PZ 0.68248 132 3S 0.59616 133 3PX 0.32768 134 3PY 0.24313 135 3PZ 0.25790 136 4XX -0.01515 137 4YY 0.01157 138 4ZZ -0.00535 139 4XY 0.00395 140 4XZ 0.00661 141 4YZ 0.00631 142 13 H 1S 0.53359 143 2S 0.34362 144 14 C 1S 1.99220 145 2S 0.68131 146 2PX 0.72499 147 2PY 0.68460 148 2PZ 0.69615 149 3S 0.58935 150 3PX 0.33282 151 3PY 0.27012 152 3PZ 0.28728 153 4XX 0.00504 154 4YY -0.00217 155 4ZZ -0.00062 156 4XY 0.00717 157 4XZ 0.00969 158 4YZ 0.00762 159 15 H 1S 0.52953 160 2S 0.32409 161 16 H 1S 0.53199 162 2S 0.32149 163 17 C 1S 1.99220 164 2S 0.68132 165 2PX 0.72500 166 2PY 0.68460 167 2PZ 0.69614 168 3S 0.58935 169 3PX 0.33282 170 3PY 0.27010 171 3PZ 0.28728 172 4XX 0.00505 173 4YY -0.00217 174 4ZZ -0.00062 175 4XY 0.00716 176 4XZ 0.00969 177 4YZ 0.00762 178 18 H 1S 0.53199 179 2S 0.32149 180 19 H 1S 0.52953 181 2S 0.32408 182 20 H 1S 0.52970 183 2S 0.30213 184 21 H 1S 0.52971 185 2S 0.30214 186 22 H 1S 0.54160 187 2S 0.31779 188 23 H 1S 0.54013 189 2S 0.30934 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906396 0.367127 0.509949 -0.051758 -0.000126 -0.016929 2 H 0.367127 0.624233 -0.051751 -0.007407 0.000000 0.000631 3 C 0.509949 -0.051751 4.906216 0.367123 -0.000126 -0.022828 4 H -0.051758 -0.007407 0.367123 0.624241 0.000000 -0.000074 5 C -0.000126 0.000000 -0.000126 0.000000 4.669061 -0.058168 6 C -0.016929 0.000631 -0.022828 -0.000074 -0.058168 4.923733 7 C -0.022843 -0.000074 -0.016873 0.000632 -0.058164 0.490175 8 O 0.000581 -0.000014 0.000474 0.000001 0.255648 0.230633 9 O 0.000474 0.000001 0.000579 -0.000014 0.255621 -0.039166 10 C 0.553304 -0.052130 -0.043940 0.006076 0.000261 0.109715 11 H -0.042417 -0.007992 0.007380 -0.000145 -0.000038 -0.008912 12 C -0.043953 0.006075 0.553399 -0.052129 0.000261 -0.006318 13 H 0.007379 -0.000145 -0.042416 -0.007993 -0.000038 0.001099 14 C -0.031238 -0.000155 -0.023546 0.005698 -0.000448 -0.014405 15 H 0.001688 -0.000001 -0.005863 -0.000050 -0.000014 0.000341 16 H 0.001073 0.000017 0.003494 -0.000199 -0.000292 0.000553 17 C -0.023539 0.005698 -0.031239 -0.000156 -0.000447 -0.004129 18 H 0.003496 -0.000199 0.001073 0.000017 -0.000291 -0.010496 19 H -0.005868 -0.000050 0.001691 -0.000001 -0.000014 0.002065 20 H 0.002110 0.000020 -0.004214 0.000297 0.005649 -0.042182 21 H -0.004216 0.000298 0.002108 0.000020 0.005648 0.381020 22 H -0.000061 0.000000 -0.000061 0.000000 0.360636 0.004882 23 H 0.000006 0.000000 0.000006 0.000000 0.366200 0.003982 7 8 9 10 11 12 1 C -0.022843 0.000581 0.000474 0.553304 -0.042417 -0.043953 2 H -0.000074 -0.000014 0.000001 -0.052130 -0.007992 0.006075 3 C -0.016873 0.000474 0.000579 -0.043940 0.007380 0.553399 4 H 0.000632 0.000001 -0.000014 0.006076 -0.000145 -0.052129 5 C -0.058164 0.255648 0.255621 0.000261 -0.000038 0.000261 6 C 0.490175 0.230633 -0.039166 0.109715 -0.008912 -0.006318 7 C 4.923672 -0.039165 0.230665 -0.006322 0.001101 0.109648 8 O -0.039165 8.190606 -0.042472 -0.010801 0.000524 -0.000388 9 O 0.230665 -0.042472 8.190550 -0.000389 -0.000011 -0.010796 10 C -0.006322 -0.010801 -0.000389 4.999318 0.361916 -0.022682 11 H 0.001101 0.000524 -0.000011 0.361916 0.613638 0.000137 12 C 0.109648 -0.000388 -0.010796 -0.022682 0.000137 4.999239 13 H -0.008902 -0.000011 0.000523 0.000137 -0.000004 0.361918 14 C -0.004106 0.000319 -0.004495 -0.033006 0.005216 0.374480 15 H 0.002064 -0.000028 0.000029 0.002385 -0.000112 -0.039435 16 H -0.010508 0.000123 0.013078 0.001387 -0.000156 -0.033809 17 C -0.014417 -0.004492 0.000320 0.374462 -0.051194 -0.033010 18 H 0.000553 0.013069 0.000123 -0.033809 -0.000668 0.001389 19 H 0.000341 0.000029 -0.000028 -0.039434 -0.000657 0.002382 20 H 0.381017 0.002500 -0.036732 0.001041 -0.000034 -0.018631 21 H -0.042180 -0.036736 0.002500 -0.018658 -0.000381 0.001042 22 H 0.004885 -0.050903 -0.050902 0.000713 0.000009 0.000713 23 H 0.003980 -0.035478 -0.035475 -0.000074 0.000000 -0.000074 13 14 15 16 17 18 1 C 0.007379 -0.031238 0.001688 0.001073 -0.023539 0.003496 2 H -0.000145 -0.000155 -0.000001 0.000017 0.005698 -0.000199 3 C -0.042416 -0.023546 -0.005863 0.003494 -0.031239 0.001073 4 H -0.007993 0.005698 -0.000050 -0.000199 -0.000156 0.000017 5 C -0.000038 -0.000448 -0.000014 -0.000292 -0.000447 -0.000291 6 C 0.001099 -0.014405 0.000341 0.000553 -0.004129 -0.010496 7 C -0.008902 -0.004106 0.002064 -0.010508 -0.014417 0.000553 8 O -0.000011 0.000319 -0.000028 0.000123 -0.004492 0.013069 9 O 0.000523 -0.004495 0.000029 0.013078 0.000320 0.000123 10 C 0.000137 -0.033006 0.002385 0.001387 0.374462 -0.033809 11 H -0.000004 0.005216 -0.000112 -0.000156 -0.051194 -0.000668 12 C 0.361918 0.374480 -0.039435 -0.033809 -0.033010 0.001389 13 H 0.613637 -0.051197 -0.000656 -0.000667 0.005216 -0.000156 14 C -0.051197 5.060572 0.375829 0.352752 0.333682 -0.027678 15 H -0.000656 0.375829 0.602097 -0.042576 -0.034063 0.004405 16 H -0.000667 0.352752 -0.042576 0.605956 -0.027676 -0.012410 17 C 0.005216 0.333682 -0.034063 -0.027676 5.060582 0.352760 18 H -0.000156 -0.027678 0.004405 -0.012410 0.352760 0.605943 19 H -0.000112 -0.034058 -0.012452 0.004406 0.375825 -0.042569 20 H -0.000379 0.000460 -0.000059 0.000522 0.000286 -0.000050 21 H -0.000034 0.000286 0.000003 -0.000050 0.000463 0.000522 22 H 0.000009 0.000524 0.000088 -0.001800 0.000522 -0.001798 23 H 0.000000 0.000065 -0.000002 0.000259 0.000065 0.000258 19 20 21 22 23 1 C -0.005868 0.002110 -0.004216 -0.000061 0.000006 2 H -0.000050 0.000020 0.000298 0.000000 0.000000 3 C 0.001691 -0.004214 0.002108 -0.000061 0.000006 4 H -0.000001 0.000297 0.000020 0.000000 0.000000 5 C -0.000014 0.005649 0.005648 0.360636 0.366200 6 C 0.002065 -0.042182 0.381020 0.004882 0.003982 7 C 0.000341 0.381017 -0.042180 0.004885 0.003980 8 O 0.000029 0.002500 -0.036736 -0.050903 -0.035478 9 O -0.000028 -0.036732 0.002500 -0.050902 -0.035475 10 C -0.039434 0.001041 -0.018658 0.000713 -0.000074 11 H -0.000657 -0.000034 -0.000381 0.000009 0.000000 12 C 0.002382 -0.018631 0.001042 0.000713 -0.000074 13 H -0.000112 -0.000379 -0.000034 0.000009 0.000000 14 C -0.034058 0.000460 0.000286 0.000524 0.000065 15 H -0.012452 -0.000059 0.000003 0.000088 -0.000002 16 H 0.004406 0.000522 -0.000050 -0.001800 0.000259 17 C 0.375825 0.000286 0.000463 0.000522 0.000065 18 H -0.042569 -0.000050 0.000522 -0.001798 0.000258 19 H 0.602089 0.000003 -0.000059 0.000088 -0.000002 20 H 0.000003 0.540713 -0.000191 -0.000393 0.000082 21 H -0.000059 -0.000191 0.540756 -0.000394 0.000082 22 H 0.000088 -0.000393 -0.000394 0.665384 -0.072749 23 H -0.000002 0.000082 0.000082 -0.072749 0.618340 Mulliken charges: 1 1 C -0.110636 2 H 0.115817 3 C -0.110633 4 H 0.115819 5 C 0.199179 6 C 0.074780 7 C 0.074821 8 O -0.474020 9 O -0.473984 10 C -0.149468 11 H 0.122799 12 C -0.149458 13 H 0.122792 14 C -0.285550 15 H 0.146382 16 H 0.146523 17 C -0.285520 18 H 0.146516 19 H 0.146385 20 H 0.168164 21 H 0.168152 22 H 0.140610 23 H 0.150530 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005181 3 C 0.005187 5 C 0.490319 6 C 0.242932 7 C 0.242984 8 O -0.474020 9 O -0.473984 10 C -0.026669 12 C -0.026666 14 C 0.007355 17 C 0.007381 Electronic spatial extent (au): = 1462.9373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2921 Y= -0.0002 Z= -0.2502 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0587 YY= -66.2587 ZZ= -61.0978 XY= -0.0007 XZ= 2.5907 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7870 ZZ= 3.3740 XY= -0.0007 XZ= 2.5907 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3463 YYY= 0.0023 ZZZ= -4.5854 XYY= -4.5870 XXY= -0.0036 XXZ= 2.3262 XZZ= 4.2954 YZZ= -0.0013 YYZ= -4.6285 XYZ= -0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4031 YYYY= -454.0318 ZZZZ= -400.8067 XXXY= -0.0084 XXXZ= 25.2291 YYYX= 0.0007 YYYZ= -0.0009 ZZZX= -1.4122 ZZZY= 0.0053 XXYY= -270.3254 XXZZ= -230.4656 YYZZ= -137.0204 XXYZ= -0.0053 YYXZ= 2.4741 ZZXY= 0.0014 N-N= 6.505227993926D+02 E-N=-2.466014221550D+03 KE= 4.958563275995D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176847 29.026247 2 O -19.176825 29.026263 3 O -10.292312 15.888382 4 O -10.238596 15.880970 5 O -10.238015 15.892085 6 O -10.186432 15.889757 7 O -10.186408 15.884759 8 O -10.180366 15.882764 9 O -10.180189 15.889177 10 O -10.169358 15.876088 11 O -10.168856 15.885789 12 O -1.107128 2.296505 13 O -1.013174 2.785701 14 O -0.829084 1.400499 15 O -0.765897 1.721632 16 O -0.733689 1.473772 17 O -0.728672 1.513919 18 O -0.643769 1.895187 19 O -0.614510 1.756409 20 O -0.603975 1.457280 21 O -0.584673 1.408522 22 O -0.532360 1.336063 23 O -0.511506 1.178796 24 O -0.494175 0.996052 25 O -0.470195 1.352486 26 O -0.446705 1.573927 27 O -0.443556 1.142178 28 O -0.441062 1.574522 29 O -0.405574 1.357489 30 O -0.397900 1.212952 31 O -0.389628 1.719040 32 O -0.384146 1.292374 33 O -0.373261 1.574643 34 O -0.355251 2.367398 35 O -0.348813 1.413673 36 O -0.328576 1.796855 37 O -0.319424 1.469818 38 O -0.317079 1.391343 39 O -0.286251 1.368550 40 O -0.197997 1.279618 41 O -0.185598 1.798680 42 V -0.006975 1.479632 43 V 0.010182 1.673670 44 V 0.083771 0.939869 45 V 0.112318 0.984372 46 V 0.119119 1.771988 47 V 0.122463 1.841385 48 V 0.123155 0.999903 49 V 0.135166 1.073567 50 V 0.144245 1.535833 51 V 0.145263 1.041270 52 V 0.163926 1.653000 53 V 0.171449 1.388974 54 V 0.177643 1.367538 55 V 0.192704 1.270959 56 V 0.197722 2.353071 57 V 0.203004 1.219669 58 V 0.228816 1.315101 59 V 0.236114 1.143395 60 V 0.242697 1.411898 61 V 0.249129 1.439857 62 V 0.304402 1.683439 63 V 0.313622 1.479635 64 V 0.326618 1.752388 65 V 0.370112 2.525558 66 V 0.432154 1.929594 67 V 0.473978 1.814088 68 V 0.477950 1.842589 69 V 0.491405 1.615929 70 V 0.508284 2.036140 71 V 0.523161 2.095915 72 V 0.546500 2.522854 73 V 0.547869 1.755731 74 V 0.548690 2.107903 75 V 0.568899 2.371331 76 V 0.579357 2.171767 77 V 0.607450 2.323664 78 V 0.613355 1.951058 79 V 0.618226 1.942318 80 V 0.636319 2.359096 81 V 0.663102 2.521608 82 V 0.678639 2.532016 83 V 0.712840 2.399697 84 V 0.722953 2.418590 85 V 0.740949 2.512579 86 V 0.751919 2.579578 87 V 0.775349 2.173937 88 V 0.795753 2.393408 89 V 0.798770 2.614822 90 V 0.810666 2.533706 91 V 0.828484 2.500894 92 V 0.841984 2.285387 93 V 0.854438 2.766163 94 V 0.864520 2.706288 95 V 0.880627 2.597294 96 V 0.884477 2.488895 97 V 0.885199 2.711214 98 V 0.887092 2.867939 99 V 0.898055 2.577368 100 V 0.913798 2.700572 101 V 0.937176 2.656159 102 V 0.940272 2.589339 103 V 0.951225 2.714733 104 V 1.007971 2.256181 105 V 1.014398 2.335514 106 V 1.022973 2.836254 107 V 1.027183 2.465790 108 V 1.092045 3.076253 109 V 1.099184 2.655582 110 V 1.114158 2.822016 111 V 1.149201 2.616017 112 V 1.151803 2.999930 113 V 1.189357 2.470777 114 V 1.204075 2.547859 115 V 1.251296 2.394843 116 V 1.264449 2.522775 117 V 1.367262 2.620190 118 V 1.370428 2.851967 119 V 1.398338 2.557530 120 V 1.427162 2.655778 121 V 1.432167 2.569778 122 V 1.438612 2.643355 123 V 1.475732 2.604475 124 V 1.492065 2.727520 125 V 1.526442 2.731794 126 V 1.585310 2.729157 127 V 1.639975 2.848233 128 V 1.661072 2.867745 129 V 1.720412 2.847958 130 V 1.723412 2.955665 131 V 1.758454 2.889988 132 V 1.770900 3.084099 133 V 1.794202 3.089678 134 V 1.859995 3.080300 135 V 1.877736 3.223175 136 V 1.885290 3.368959 137 V 1.908435 3.243746 138 V 1.935594 3.247638 139 V 1.958246 3.420451 140 V 1.976492 3.549552 141 V 1.978280 3.713622 142 V 1.981010 3.536209 143 V 2.000534 3.502642 144 V 2.019350 3.666089 145 V 2.041519 3.521317 146 V 2.088842 3.490846 147 V 2.120260 3.689687 148 V 2.140771 3.517614 149 V 2.160269 3.640935 150 V 2.230024 3.505791 151 V 2.254895 3.549556 152 V 2.262096 3.557699 153 V 2.279791 3.600103 154 V 2.291938 3.680221 155 V 2.309518 3.817455 156 V 2.318512 3.601864 157 V 2.371180 3.779049 158 V 2.401493 3.844880 159 V 2.434369 3.875210 160 V 2.448045 3.771050 161 V 2.451416 3.854468 162 V 2.484062 3.927428 163 V 2.522278 3.909383 164 V 2.545405 4.007236 165 V 2.598890 4.362520 166 V 2.627360 4.427674 167 V 2.645162 4.262099 168 V 2.675716 4.223310 169 V 2.692961 4.304425 170 V 2.694417 4.369139 171 V 2.736164 4.291627 172 V 2.765836 4.302926 173 V 2.803846 4.577458 174 V 2.866823 4.485876 175 V 2.879869 4.651785 176 V 2.944553 4.768071 177 V 3.105788 4.916547 178 V 3.131140 4.838643 179 V 4.006185 10.862364 180 V 4.105686 10.794378 181 V 4.127676 10.147684 182 V 4.252009 10.394803 183 V 4.268113 10.249957 184 V 4.362047 10.479350 185 V 4.370231 10.258813 186 V 4.448549 10.340446 187 V 4.489385 10.367809 188 V 4.649641 10.705359 189 V 4.874511 11.552497 Total kinetic energy from orbitals= 4.958563275995D+02 1|1| IMPERIAL COLLEGE-CHWS-118|SP|RB3LYP|6-31G(d)|C9H12O2|JS6815|19-No v-2017|0||# b3lyp/6-31g(d) geom=connectivity pop=full gfprint||Title C ard Required||0,1|C,0,2.109484,-0.704157,-0.726684|H,0,2.649022,-1.244 877,-1.501868|C,0,2.109645,0.703599,-0.726939|H,0,2.649314,1.243905,-1 .502326|C,0,-2.404474,0.000161,0.418521|C,0,-0.758468,-0.694811,-0.970 659|C,0,-0.758551,0.694406,-0.971038|O,0,-1.815891,-1.14798,-0.185295| O,0,-1.815824,1.148009,-0.185829|C,0,1.193745,-1.364512,0.078376|H,0,1 .088232,-2.444696,-0.011869|C,0,1.194232,1.364538,0.077952|H,0,1.08886 1,2.444689,-0.012822|C,0,0.792629,0.779394,1.416553|H,0,1.507985,1.142 327,2.167628|H,0,-0.180688,1.183922,1.715255|C,0,0.792562,-0.778764,1. 416867|H,0,-0.180701,-1.183077,1.716017|H,0,1.508126,-1.141462,2.16785 |H,0,-0.50612,1.344206,-1.792341|H,0,-0.506397,-1.344881,-1.791875|H,0 ,-2.200952,0.000426,1.498165|H,0,-3.487781,0.000165,0.239487||Version= EM64W-G09RevD.01|State=1-A|HF=-500.4886501|RMSD=8.711e-009|Dipole=-0.1 149026,0.000087,-0.0984539|Quadrupole=-1.1798708,-1.3285936,2.5084644, -0.0005381,-1.9261214,0.0007811|PG=C01 [X(C9H12O2)]||@ MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 19 15:32:53 2017.