Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5528. 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=\\icnas4.cc.ic.ac.uk\kgw15\Desktop\EX2\exo_TSM1_energy.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop=full gf print ---------------------------------------------------------------------- 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=-5,75=-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 2.10967 0.70381 -0.7267 C 1.19409 1.36453 0.07818 C 1.19399 -1.36453 0.07829 C 2.10962 -0.70394 -0.72665 H 2.64937 1.24428 -1.50196 H 2.64926 -1.2445 -1.50187 C -0.75851 -0.69465 -0.97094 H -0.50624 -1.34468 -1.79212 C -0.75851 0.69457 -0.97101 H -0.50622 1.34454 -1.79224 H 1.08857 -2.4447 -0.0122 H 1.08874 2.4447 -0.01241 C 0.79233 -0.77902 1.41674 H -0.18105 -1.18345 1.71538 H 1.50758 -1.14179 2.16797 C 0.79231 0.77916 1.41665 H -0.18111 1.18362 1.71513 H 1.50747 1.14203 2.16793 O -1.81587 -1.14793 -0.18564 O -1.81586 1.14793 -0.18574 C -2.40414 0.00003 0.41863 H -2.20009 0.00008 1.49818 H -3.48754 0.00002 0.24013 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109669 0.703813 -0.726701 2 6 0 1.194088 1.364531 0.078182 3 6 0 1.193993 -1.364526 0.078293 4 6 0 2.109617 -0.703941 -0.726649 5 1 0 2.649365 1.244278 -1.501955 6 1 0 2.649262 -1.244503 -1.501873 7 6 0 -0.758508 -0.694647 -0.970943 8 1 0 -0.506240 -1.344682 -1.792118 9 6 0 -0.758506 0.694572 -0.971011 10 1 0 -0.506222 1.344537 -1.792236 11 1 0 1.088570 -2.444698 -0.012198 12 1 0 1.088740 2.444703 -0.012407 13 6 0 0.792325 -0.779015 1.416736 14 1 0 -0.181053 -1.183454 1.715377 15 1 0 1.507583 -1.141789 2.167970 16 6 0 0.792308 0.779162 1.416653 17 1 0 -0.181112 1.183618 1.715131 18 1 0 1.507470 1.142034 2.167931 19 8 0 -1.815866 -1.147925 -0.185642 20 8 0 -1.815858 1.147925 -0.185744 21 6 0 -2.404144 0.000028 0.418631 22 1 0 -2.200086 0.000075 1.498183 23 1 0 -3.487538 0.000022 0.240131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386605 0.000000 3 C 2.400938 2.729057 0.000000 4 C 1.407754 2.400942 1.386604 0.000000 5 H 1.088298 2.151540 3.379519 2.165175 0.000000 6 H 2.165176 3.379521 2.151543 1.088300 2.488781 7 C 3.200279 3.025477 2.315576 2.878525 3.956640 8 H 3.489187 3.705263 2.527770 2.896287 4.092035 9 C 2.878576 2.315659 3.025422 3.200263 3.492515 10 H 2.896339 2.527829 3.705217 3.489176 3.170496 11 H 3.386189 3.811762 1.089070 2.140844 4.273640 12 H 2.140843 1.089071 3.811762 3.386191 2.468871 13 C 2.920359 2.558892 1.515120 2.516941 4.007626 14 H 3.843557 3.326206 2.145596 3.382395 4.925076 15 H 3.485380 3.278282 2.124782 2.988808 4.523862 16 C 2.516959 1.515120 2.558898 2.920384 3.490454 17 H 3.382371 2.145578 3.326137 3.843515 4.285431 18 H 2.988909 2.124797 3.278368 3.485513 3.844794 19 O 4.373957 3.929613 3.029163 3.987383 5.233890 20 O 3.987434 3.029249 3.929546 4.373939 4.656169 21 C 4.709735 3.863295 3.863215 4.709700 5.547501 22 H 4.900953 3.924100 3.924028 4.900924 5.836612 23 H 5.723531 4.879112 4.879028 5.723493 6.499586 6 7 8 9 10 6 H 0.000000 7 C 3.492438 0.000000 8 H 3.170405 1.077271 0.000000 9 C 3.956603 1.389219 2.212784 0.000000 10 H 4.092007 2.212791 2.689219 1.077271 0.000000 11 H 2.468878 2.719112 2.630888 3.766434 4.479978 12 H 4.273638 3.766515 4.480041 2.719227 2.630981 13 C 3.490440 2.848370 3.507562 3.205912 4.061182 14 H 4.285453 2.790825 3.526225 3.328230 4.335876 15 H 3.844701 3.897163 4.447353 4.284925 5.091214 16 C 4.007654 3.205894 4.061176 2.848354 3.507534 17 H 4.925028 3.328101 4.335759 2.790682 3.526076 18 H 4.524015 4.284925 5.091245 3.897156 4.447346 19 O 4.656088 1.392898 2.081970 2.264864 3.241709 20 O 5.233852 2.264862 3.241701 1.392899 2.081975 21 C 5.547441 2.263097 3.209002 2.263100 3.209010 22 H 5.836565 2.942341 3.937457 2.942346 3.937462 23 H 6.499518 3.065431 3.850507 3.065433 3.850517 11 12 13 14 15 11 H 0.000000 12 H 4.889401 0.000000 13 C 2.214523 3.538738 0.000000 14 H 2.487407 4.214396 1.095546 0.000000 15 H 2.574155 4.218104 1.098886 1.748733 0.000000 16 C 3.538737 2.214523 1.558177 2.211002 2.183151 17 H 4.214313 2.487418 2.211006 2.367072 2.909342 18 H 4.218185 2.574132 2.183153 2.909263 2.283823 19 O 3.185506 4.623172 3.083240 2.507538 4.072449 20 O 4.623068 3.185650 3.617134 3.423766 4.672047 21 C 4.285015 4.285145 3.438101 2.832722 4.434585 22 H 4.367313 4.367432 3.093241 2.350406 3.936912 23 H 5.194333 5.194474 4.506498 3.809174 5.474626 16 17 18 19 20 16 C 0.000000 17 H 1.095546 0.000000 18 H 1.098886 1.748733 0.000000 19 O 3.617124 3.423661 4.672021 0.000000 20 O 3.083211 2.507388 4.072386 2.295850 0.000000 21 C 3.438081 2.832608 4.434518 1.424434 1.424436 22 H 3.093226 2.350340 3.936827 2.073836 2.073837 23 H 4.506478 3.809065 5.474551 2.072089 2.072092 21 22 23 21 C 0.000000 22 H 1.098668 0.000000 23 H 1.098000 1.800063 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 -2.109669 -0.703813 -0.726701 2 6 0 -1.194088 -1.364531 0.078182 3 6 0 -1.193993 1.364526 0.078293 4 6 0 -2.109617 0.703941 -0.726649 5 1 0 -2.649365 -1.244278 -1.501955 6 1 0 -2.649262 1.244503 -1.501873 7 6 0 0.758508 0.694647 -0.970943 8 1 0 0.506240 1.344682 -1.792118 9 6 0 0.758506 -0.694572 -0.971011 10 1 0 0.506222 -1.344537 -1.792236 11 1 0 -1.088570 2.444698 -0.012198 12 1 0 -1.088740 -2.444703 -0.012407 13 6 0 -0.792325 0.779015 1.416736 14 1 0 0.181053 1.183454 1.715377 15 1 0 -1.507583 1.141789 2.167970 16 6 0 -0.792308 -0.779162 1.416653 17 1 0 0.181112 -1.183618 1.715131 18 1 0 -1.507470 -1.142034 2.167931 19 8 0 1.815866 1.147925 -0.185642 20 8 0 1.815858 -1.147925 -0.185744 21 6 0 2.404144 -0.000028 0.418631 22 1 0 2.200086 -0.000075 1.498183 23 1 0 3.487538 -0.000022 0.240131 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100692 1.0127408 0.9486790 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.986696678752 -1.330013705663 -1.373265732221 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 -3.986696678752 -1.330013705663 -1.373265732221 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 -3.986696678752 -1.330013705663 -1.373265732221 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.986696678752 -1.330013705663 -1.373265732221 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.256499350047 -2.578589795812 0.147742706794 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 C2 Shell 6 SP 3 bf 17 - 20 -2.256499350047 -2.578589795812 0.147742706794 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 C2 Shell 7 SP 1 bf 21 - 24 -2.256499350047 -2.578589795812 0.147742706794 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.256499350047 -2.578589795812 0.147742706794 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.256319769191 2.578580535221 0.147952466395 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 10 SP 3 bf 32 - 35 -2.256319769191 2.578580535221 0.147952466395 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 11 SP 1 bf 36 - 39 -2.256319769191 2.578580535221 0.147952466395 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.256319769191 2.578580535221 0.147952466395 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.986598383655 1.330255816810 -1.373167466463 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 C4 Shell 14 SP 3 bf 47 - 50 -3.986598383655 1.330255816810 -1.373167466463 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 C4 Shell 15 SP 1 bf 51 - 54 -3.986598383655 1.330255816810 -1.373167466463 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.986598383655 1.330255816810 -1.373167466463 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.006574325029 -2.351344528826 -2.838283475646 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -5.006574325029 -2.351344528826 -2.838283475646 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.006379631371 2.351769965901 -2.838128518103 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -5.006379631371 2.351769965901 -2.838128518103 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.433372381034 1.312692642360 -1.834816222370 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 1.433372381034 1.312692642360 -1.834816222370 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 1.433372381034 1.312692642360 -1.834816222370 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.433372381034 1.312692642360 -1.834816222370 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.956654962490 2.541080774407 -3.386612079542 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.956654962490 2.541080774407 -3.386612079542 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.433368572630 -1.312550806241 -1.834944723747 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 C9 Shell 28 SP 3 bf 83 - 86 1.433368572630 -1.312550806241 -1.834944723747 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 C9 Shell 29 SP 1 bf 87 - 90 1.433368572630 -1.312550806241 -1.834944723747 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.433368572630 -1.312550806241 -1.834944723747 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.956620891376 -2.540806646945 -3.386835067226 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.956620891376 -2.540806646945 -3.386835067226 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.057099148574 4.619809789435 -0.023050741096 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.057099148574 4.619809789435 -0.023050741096 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.057420503911 -4.619819054418 -0.023445693858 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -2.057420503911 -4.619819054418 -0.023445693858 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.497277265049 1.472125089058 2.677243180873 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 C13 Shell 38 SP 3 bf 104 - 107 -1.497277265049 1.472125089058 2.677243180873 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 C13 Shell 39 SP 1 bf 108 - 111 -1.497277265049 1.472125089058 2.677243180873 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.497277265049 1.472125089058 2.677243180873 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 0.342140587155 2.236404016231 3.241592882924 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 0.342140587155 2.236404016231 3.241592882924 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -2.848918991845 2.157668612096 4.096869702585 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -2.848918991845 2.157668612096 4.096869702585 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.497245172177 -1.472402707504 2.677086333603 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 C16 Shell 46 SP 3 bf 123 - 126 -1.497245172177 -1.472402707504 2.677086333603 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 C16 Shell 47 SP 1 bf 127 - 130 -1.497245172177 -1.472402707504 2.677086333603 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.497245172177 -1.472402707504 2.677086333603 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 0.342252031667 -2.236713800592 3.241128010295 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 0.342252031667 -2.236713800592 3.241128010295 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -2.848705500386 -2.158131393892 4.096796003266 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -2.848705500386 -2.158131393892 4.096796003266 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.431489434896 2.169263902387 -0.350812400489 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 O19 Shell 54 SP 3 bf 142 - 145 3.431489434896 2.169263902387 -0.350812400489 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 O19 Shell 55 SP 1 bf 146 - 149 3.431489434896 2.169263902387 -0.350812400489 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.431489434896 2.169263902387 -0.350812400489 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.431474269241 -2.169263839799 -0.351005152554 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 O20 Shell 58 SP 3 bf 157 - 160 3.431474269241 -2.169263839799 -0.351005152554 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 O20 Shell 59 SP 1 bf 161 - 164 3.431474269241 -2.169263839799 -0.351005152554 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.431474269241 -2.169263839799 -0.351005152554 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.543173720974 -0.000052893297 0.791098079009 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 C21 Shell 62 SP 3 bf 172 - 175 4.543173720974 -0.000052893297 0.791098079009 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 C21 Shell 63 SP 1 bf 176 - 179 4.543173720974 -0.000052893297 0.791098079009 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.543173720974 -0.000052893297 0.791098079009 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.157559985749 -0.000141706173 2.831155705218 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 4.157559985749 -0.000141706173 2.831155705218 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.590491674986 -0.000041577518 0.453781964289 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 6.590491674986 -0.000041577518 0.453781964289 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 650.5332255119 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=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) = -500.488668996 A.U. after 15 cycles NFock= 15 Conv=0.42D-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 -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09209 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37045 1.39833 1.42707 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04159 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16022 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27989 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52226 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00624 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 2 2S 0.00010 0.00004 -0.00007 -0.00010 -0.00006 3 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 4 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 5 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 6 3S -0.00113 -0.00030 0.00019 0.00041 -0.00110 7 3PX -0.00045 -0.00010 0.00024 -0.00002 -0.00054 8 3PY -0.00022 0.00015 0.00025 -0.00017 -0.00035 9 3PZ -0.00028 -0.00001 0.00019 -0.00007 -0.00056 10 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 11 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 12 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 13 4XY 0.00000 0.00001 0.00001 -0.00002 -0.00001 14 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00006 16 2 C 1S -0.00002 -0.00001 0.00004 -0.00011 -0.00022 17 2S -0.00014 -0.00005 0.00012 -0.00041 -0.00085 18 2PX 0.00000 0.00002 0.00003 -0.00010 -0.00008 19 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 20 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 21 3S 0.00112 0.00027 -0.00079 0.00148 0.00369 22 3PX -0.00001 -0.00013 -0.00019 0.00090 0.00076 23 3PY 0.00049 0.00006 -0.00067 0.00036 0.00137 24 3PZ -0.00003 -0.00023 -0.00037 0.00000 -0.00002 25 4XX 0.00002 0.00002 0.00004 -0.00005 -0.00013 26 4YY -0.00002 -0.00001 0.00004 -0.00020 -0.00028 27 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 28 4XY -0.00001 -0.00001 -0.00002 0.00007 0.00010 29 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 30 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 31 3 C 1S 0.00002 -0.00001 0.00004 -0.00011 0.00022 32 2S 0.00011 -0.00010 0.00012 -0.00041 0.00085 33 2PX 0.00000 0.00002 0.00003 -0.00010 0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 36 3S -0.00094 0.00065 -0.00079 0.00149 -0.00369 37 3PX -0.00004 -0.00012 -0.00019 0.00090 -0.00076 38 3PY 0.00043 -0.00023 0.00067 -0.00037 0.00137 39 3PZ -0.00006 -0.00023 -0.00037 0.00000 0.00002 40 4XX -0.00001 0.00002 0.00004 -0.00005 0.00013 41 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 43 4XY 0.00000 0.00002 0.00002 -0.00007 0.00010 44 4XZ -0.00002 0.00000 -0.00003 -0.00009 0.00012 45 4YZ 0.00001 0.00001 0.00002 0.00003 -0.00005 46 4 C 1S -0.00002 0.00002 -0.00002 -0.00008 0.00004 47 2S -0.00008 0.00008 -0.00007 -0.00010 0.00006 48 2PX -0.00001 0.00000 -0.00002 -0.00007 0.00005 49 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 50 2PZ 0.00001 -0.00002 0.00001 0.00003 0.00001 51 3S 0.00095 -0.00068 0.00019 0.00040 0.00110 52 3PX 0.00039 -0.00026 0.00024 -0.00002 0.00054 53 3PY -0.00026 -0.00006 -0.00025 0.00017 -0.00035 54 3PZ 0.00026 -0.00011 0.00019 -0.00007 0.00056 55 4XX -0.00001 0.00000 -0.00001 -0.00006 0.00003 56 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 57 4ZZ -0.00003 0.00004 -0.00003 -0.00007 0.00004 58 4XY -0.00001 -0.00001 -0.00001 0.00002 -0.00001 59 4XZ 0.00002 -0.00002 0.00002 0.00000 -0.00001 60 4YZ 0.00001 0.00000 0.00000 0.00006 -0.00006 61 5 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00002 62 2S -0.00010 0.00003 0.00012 -0.00020 -0.00028 63 6 H 1S 0.00000 0.00002 0.00003 0.00001 0.00002 64 2S 0.00010 -0.00001 0.00012 -0.00020 0.00028 65 7 C 1S -0.00001 0.00001 -0.00012 0.70273 -0.70168 66 2S -0.00012 0.00029 -0.00038 0.03464 -0.03557 67 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139 18 H 1S 0.52953 140 2S 0.32409 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93697 144 2PY 0.96356 145 2PZ 1.01237 146 3S 1.00625 147 3PX 0.52121 148 3PY 0.55960 149 3PZ 0.56880 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00765 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93697 159 2PY 0.96357 160 2PZ 1.01236 161 3S 1.00625 162 3PX 0.52122 163 3PY 0.55961 164 3PZ 0.56879 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00766 169 4XZ 0.00371 170 4YZ 0.00696 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73000 174 2PY 0.53059 175 2PZ 0.72494 176 3S 0.45533 177 3PX 0.24764 178 3PY 0.09849 179 3PZ 0.23702 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01768 184 4XZ 0.00681 185 4YZ 0.01937 186 22 H 1S 0.54160 187 2S 0.31784 188 23 H 1S 0.54013 189 2S 0.30934 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906218 0.553425 -0.043944 0.509928 0.367130 -0.051750 2 C 0.553425 4.999261 -0.022711 -0.043944 -0.052127 0.006077 3 C -0.043944 -0.022711 4.999276 0.553413 0.006077 -0.052127 4 C 0.509928 -0.043944 0.553413 4.906243 -0.051751 0.367131 5 H 0.367130 -0.052127 0.006077 -0.051751 0.624220 -0.007408 6 H -0.051750 0.006077 -0.052127 0.367131 -0.007408 0.624219 7 C -0.022833 -0.006324 0.109661 -0.016898 -0.000074 0.000631 8 H 0.002106 0.001041 -0.018629 -0.004215 0.000020 0.000298 9 C -0.016891 0.109654 -0.006324 -0.022836 0.000631 -0.000074 10 H -0.004214 -0.018625 0.001041 0.002106 0.000298 0.000020 11 H 0.007379 0.000137 0.361914 -0.042416 -0.000145 -0.007994 12 H -0.042416 0.361913 0.000137 0.007379 -0.007995 -0.000145 13 C -0.031230 -0.033025 0.374476 -0.023518 -0.000156 0.005698 14 H 0.001074 0.001389 -0.033814 0.003493 0.000017 -0.000199 15 H 0.001688 0.002384 -0.039436 -0.005864 -0.000001 -0.000050 16 C -0.023519 0.374478 -0.033022 -0.031231 0.005698 -0.000156 17 H 0.003492 -0.033817 0.001388 0.001074 -0.000199 0.000017 18 H -0.005862 -0.039433 0.002384 0.001688 -0.000050 -0.000001 19 O 0.000474 -0.000388 -0.010798 0.000580 0.000001 -0.000014 20 O 0.000580 -0.010796 -0.000389 0.000474 -0.000014 0.000001 21 C -0.000126 0.000261 0.000261 -0.000126 0.000000 0.000000 22 H -0.000062 0.000714 0.000714 -0.000062 0.000000 0.000000 23 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 7 8 9 10 11 12 1 C -0.022833 0.002106 -0.016891 -0.004214 0.007379 -0.042416 2 C -0.006324 0.001041 0.109654 -0.018625 0.000137 0.361913 3 C 0.109661 -0.018629 -0.006324 0.001041 0.361914 0.000137 4 C -0.016898 -0.004215 -0.022836 0.002106 -0.042416 0.007379 5 H -0.000074 0.000020 0.000631 0.000298 -0.000145 -0.007995 6 H 0.000631 0.000298 -0.000074 0.000020 -0.007994 -0.000145 7 C 4.923716 0.381031 0.490224 -0.042178 -0.008903 0.001099 8 H 0.381031 0.540701 -0.042178 -0.000192 -0.000380 -0.000034 9 C 0.490224 -0.042178 4.923718 0.381030 0.001100 -0.008901 10 H -0.042178 -0.000192 0.381030 0.540696 -0.000034 -0.000380 11 H -0.008903 -0.000380 0.001100 -0.000034 0.613633 -0.000004 12 H 0.001099 -0.000034 -0.008901 -0.000380 -0.000004 0.613634 13 C -0.004122 0.000461 -0.014421 0.000286 -0.051200 0.005215 14 H -0.010506 0.000522 0.000553 -0.000050 -0.000666 -0.000156 15 H 0.002064 -0.000059 0.000341 0.000003 -0.000656 -0.000112 16 C -0.014420 0.000286 -0.004118 0.000461 0.005215 -0.051200 17 H 0.000553 -0.000050 -0.010510 0.000522 -0.000156 -0.000665 18 H 0.000341 0.000003 0.002064 -0.000059 -0.000112 -0.000657 19 O 0.230645 -0.036733 -0.039175 0.002500 0.000524 -0.000011 20 O -0.039175 0.002500 0.230647 -0.036732 -0.000011 0.000523 21 C -0.058175 0.005649 -0.058175 0.005649 -0.000038 -0.000038 22 H 0.004887 -0.000394 0.004887 -0.000394 0.000009 0.000009 23 H 0.003982 0.000081 0.003982 0.000081 0.000000 0.000000 13 14 15 16 17 18 1 C -0.031230 0.001074 0.001688 -0.023519 0.003492 -0.005862 2 C -0.033025 0.001389 0.002384 0.374478 -0.033817 -0.039433 3 C 0.374476 -0.033814 -0.039436 -0.033022 0.001388 0.002384 4 C -0.023518 0.003493 -0.005864 -0.031231 0.001074 0.001688 5 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.004122 -0.010506 0.002064 -0.014420 0.000553 0.000341 8 H 0.000461 0.000522 -0.000059 0.000286 -0.000050 0.000003 9 C -0.014421 0.000553 0.000341 -0.004118 -0.010510 0.002064 10 H 0.000286 -0.000050 0.000003 0.000461 0.000522 -0.000059 11 H -0.051200 -0.000666 -0.000656 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051200 -0.000665 -0.000657 13 C 5.060581 0.352748 0.375820 0.333679 -0.027674 -0.034061 14 H 0.352748 0.605942 -0.042568 -0.027675 -0.012411 0.004405 15 H 0.375820 -0.042568 0.602095 -0.034060 0.004405 -0.012447 16 C 0.333679 -0.027675 -0.034060 5.060589 0.352745 0.375819 17 H -0.027674 -0.012411 0.004405 0.352745 0.605945 -0.042569 18 H -0.034061 0.004405 -0.012447 0.375819 -0.042569 0.602096 19 O -0.004496 0.013078 0.000029 0.000320 0.000124 -0.000028 20 O 0.000321 0.000124 -0.000028 -0.004500 0.013083 0.000029 21 C -0.000448 -0.000292 -0.000014 -0.000448 -0.000292 -0.000014 22 H 0.000522 -0.001803 0.000088 0.000523 -0.001804 0.000088 23 H 0.000065 0.000259 -0.000002 0.000065 0.000259 -0.000002 19 20 21 22 23 1 C 0.000474 0.000580 -0.000126 -0.000062 0.000006 2 C -0.000388 -0.010796 0.000261 0.000714 -0.000074 3 C -0.010798 -0.000389 0.000261 0.000714 -0.000074 4 C 0.000580 0.000474 -0.000126 -0.000062 0.000006 5 H 0.000001 -0.000014 0.000000 0.000000 0.000000 6 H -0.000014 0.000001 0.000000 0.000000 0.000000 7 C 0.230645 -0.039175 -0.058175 0.004887 0.003982 8 H -0.036733 0.002500 0.005649 -0.000394 0.000081 9 C -0.039175 0.230647 -0.058175 0.004887 0.003982 10 H 0.002500 -0.036732 0.005649 -0.000394 0.000081 11 H 0.000524 -0.000011 -0.000038 0.000009 0.000000 12 H -0.000011 0.000523 -0.000038 0.000009 0.000000 13 C -0.004496 0.000321 -0.000448 0.000522 0.000065 14 H 0.013078 0.000124 -0.000292 -0.001803 0.000259 15 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 16 C 0.000320 -0.004500 -0.000448 0.000523 0.000065 17 H 0.000124 0.013083 -0.000292 -0.001804 0.000259 18 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 19 O 8.190570 -0.042485 0.255655 -0.050939 -0.035474 20 O -0.042485 8.190564 0.255653 -0.050939 -0.035474 21 C 0.255655 0.255653 4.669061 0.360624 0.366222 22 H -0.050939 -0.050939 0.360624 0.665523 -0.072754 23 H -0.035474 -0.035474 0.366222 -0.072754 0.618315 Mulliken charges: 1 1 C -0.110654 2 C -0.149469 3 C -0.149474 4 C -0.110653 5 H 0.115827 6 H 0.115826 7 C 0.074774 8 H 0.168164 9 C 0.074774 10 H 0.168163 11 H 0.122806 12 H 0.122803 13 C -0.285521 14 H 0.146537 15 H 0.146379 16 C -0.285527 17 H 0.146542 18 H 0.146376 19 O -0.473958 20 O -0.473956 21 C 0.199152 22 H 0.140560 23 H 0.150530 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005173 2 C -0.026666 3 C -0.026668 4 C 0.005173 7 C 0.242938 9 C 0.242938 13 C 0.007394 16 C 0.007391 19 O -0.473958 20 O -0.473956 21 C 0.490241 Electronic spatial extent (au): = 1462.8789 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2912 Y= 0.0000 Z= -0.2505 Tot= 0.3841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0614 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= 2.5921 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5891 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= 2.5921 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3328 YYY= 0.0006 ZZZ= -4.5894 XYY= -4.5858 XXY= -0.0006 XXZ= 2.3229 XZZ= 4.2930 YZZ= -0.0001 YYZ= -4.6297 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3521 YYYY= -454.0212 ZZZZ= -400.8069 XXXY= -0.0006 XXXZ= 25.2439 YYYX= 0.0008 YYYZ= -0.0005 ZZZX= -1.4211 ZZZY= 0.0010 XXYY= -270.3071 XXZZ= -230.4599 YYZZ= -137.0169 XXYZ= -0.0009 YYXZ= 2.4751 ZZXY= 0.0003 N-N= 6.505332255119D+02 E-N=-2.466034993906D+03 KE= 4.958567158295D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026210 2 O -19.176831 29.026292 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186435 15.890011 7 O -10.186414 15.884503 8 O -10.180368 15.882764 9 O -10.180192 15.889178 10 O -10.169363 15.876087 11 O -10.168861 15.885790 12 O -1.107169 2.296510 13 O -1.013195 2.785727 14 O -0.829083 1.400528 15 O -0.765909 1.721688 16 O -0.733695 1.473752 17 O -0.728676 1.513929 18 O -0.643758 1.895231 19 O -0.614529 1.756556 20 O -0.603988 1.457188 21 O -0.584675 1.408521 22 O -0.532373 1.336091 23 O -0.511537 1.178828 24 O -0.494177 0.996021 25 O -0.470195 1.352494 26 O -0.446713 1.573910 27 O -0.443552 1.142814 28 O -0.441050 1.573953 29 O -0.405579 1.357445 30 O -0.397902 1.212977 31 O -0.389634 1.719173 32 O -0.384146 1.292281 33 O -0.373287 1.574964 34 O -0.355257 2.366835 35 O -0.348816 1.413647 36 O -0.328580 1.796870 37 O -0.319424 1.470118 38 O -0.317078 1.391308 39 O -0.286258 1.368467 40 O -0.198005 1.279522 41 O -0.185597 1.798742 42 V -0.006986 1.479531 43 V 0.010187 1.673708 44 V 0.083785 0.940040 45 V 0.112324 0.984468 46 V 0.119132 1.770423 47 V 0.122471 1.842664 48 V 0.123159 1.000002 49 V 0.135170 1.073443 50 V 0.144245 1.535430 51 V 0.145258 1.041207 52 V 0.163940 1.653324 53 V 0.171443 1.388437 54 V 0.177647 1.367765 55 V 0.192699 1.270979 56 V 0.197768 2.353277 57 V 0.203002 1.219672 58 V 0.228872 1.314573 59 V 0.236119 1.143560 60 V 0.242718 1.412539 61 V 0.249117 1.439818 62 V 0.304390 1.683469 63 V 0.313626 1.479596 64 V 0.326618 1.752251 65 V 0.370134 2.525682 66 V 0.432160 1.929593 67 V 0.473980 1.814285 68 V 0.477973 1.842653 69 V 0.491399 1.616008 70 V 0.508302 2.036348 71 V 0.523168 2.095551 72 V 0.546530 2.522635 73 V 0.547873 1.755771 74 V 0.548669 2.108138 75 V 0.568905 2.371523 76 V 0.579346 2.171891 77 V 0.607436 2.323833 78 V 0.613355 1.950981 79 V 0.618227 1.942446 80 V 0.636306 2.358899 81 V 0.663091 2.521669 82 V 0.678634 2.532036 83 V 0.712831 2.399505 84 V 0.722928 2.418494 85 V 0.740943 2.512541 86 V 0.751901 2.579591 87 V 0.775360 2.174455 88 V 0.795751 2.393718 89 V 0.798774 2.614827 90 V 0.810698 2.533144 91 V 0.828475 2.500808 92 V 0.842092 2.285719 93 V 0.854433 2.766063 94 V 0.864506 2.706418 95 V 0.880608 2.597115 96 V 0.884453 2.489120 97 V 0.885198 2.710980 98 V 0.887089 2.868334 99 V 0.898055 2.577255 100 V 0.913842 2.700575 101 V 0.937169 2.656016 102 V 0.940300 2.589389 103 V 0.951232 2.714957 104 V 1.007937 2.256274 105 V 1.014393 2.336147 106 V 1.022958 2.836232 107 V 1.027241 2.465094 108 V 1.092085 3.076112 109 V 1.099202 2.654248 110 V 1.114146 2.823447 111 V 1.149210 2.616002 112 V 1.151858 2.999954 113 V 1.189449 2.470873 114 V 1.204051 2.548121 115 V 1.251270 2.394752 116 V 1.264397 2.522643 117 V 1.367269 2.620170 118 V 1.370445 2.851785 119 V 1.398335 2.557569 120 V 1.427072 2.655295 121 V 1.432161 2.569736 122 V 1.438594 2.643726 123 V 1.475740 2.604531 124 V 1.492043 2.727387 125 V 1.526425 2.731797 126 V 1.585286 2.729114 127 V 1.639984 2.848150 128 V 1.661087 2.867823 129 V 1.720438 2.847483 130 V 1.723417 2.956288 131 V 1.758455 2.890046 132 V 1.770893 3.084048 133 V 1.794191 3.089686 134 V 1.860011 3.080349 135 V 1.877776 3.223074 136 V 1.885339 3.369060 137 V 1.908419 3.243904 138 V 1.935613 3.247701 139 V 1.958246 3.419522 140 V 1.976516 3.549594 141 V 1.978374 3.699569 142 V 1.981020 3.551410 143 V 2.000539 3.502502 144 V 2.019370 3.666340 145 V 2.041586 3.521348 146 V 2.088895 3.490917 147 V 2.120237 3.689745 148 V 2.140820 3.517869 149 V 2.160219 3.640668 150 V 2.230110 3.505953 151 V 2.254876 3.549626 152 V 2.262030 3.557642 153 V 2.279886 3.600173 154 V 2.291939 3.680092 155 V 2.309601 3.817611 156 V 2.318544 3.601896 157 V 2.371179 3.779162 158 V 2.401510 3.844972 159 V 2.434365 3.875121 160 V 2.448091 3.771400 161 V 2.451439 3.854176 162 V 2.484077 3.927507 163 V 2.522265 3.909287 164 V 2.545384 4.007309 165 V 2.598901 4.362547 166 V 2.627403 4.427861 167 V 2.645180 4.262196 168 V 2.675689 4.223217 169 V 2.692960 4.304456 170 V 2.694418 4.369069 171 V 2.736157 4.291619 172 V 2.765930 4.303058 173 V 2.803890 4.577633 174 V 2.866862 4.485892 175 V 2.879940 4.651903 176 V 2.944566 4.768116 177 V 3.105770 4.916564 178 V 3.131192 4.838741 179 V 4.006235 10.862511 180 V 4.105769 10.794562 181 V 4.127666 10.147709 182 V 4.252018 10.394674 183 V 4.268091 10.250150 184 V 4.362064 10.479357 185 V 4.370178 10.258840 186 V 4.448574 10.340553 187 V 4.489349 10.367748 188 V 4.649656 10.705344 189 V 4.874519 11.552601 Total kinetic energy from orbitals= 4.958567158295D+02 1|1| IMPERIAL COLLEGE-CHWS-134|SP|RB3LYP|6-31G(d)|C9H12O2|KGW15|19-Nov -2017|0||# b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint||Title Card Required||0,1|C,0,2.109669,0.703813,-0.7267 01|C,0,1.194088,1.364531,0.078182|C,0,1.193993,-1.364526,0.078293|C,0, 2.109617,-0.703941,-0.726649|H,0,2.649365,1.244278,-1.501955|H,0,2.649 262,-1.244503,-1.501873|C,0,-0.758508,-0.694647,-0.970943|H,0,-0.50624 ,-1.344682,-1.792118|C,0,-0.758506,0.694572,-0.971011|H,0,-0.506222,1. 344537,-1.792236|H,0,1.08857,-2.444698,-0.012198|H,0,1.08874,2.444703, -0.012407|C,0,0.792325,-0.779015,1.416736|H,0,-0.181053,-1.183454,1.71 5377|H,0,1.507583,-1.141789,2.16797|C,0,0.792308,0.779162,1.416653|H,0 ,-0.181112,1.183618,1.715131|H,0,1.50747,1.142034,2.167931|O,0,-1.8158 66,-1.147925,-0.185642|O,0,-1.815858,1.147925,-0.185744|C,0,-2.404144, 0.000028,0.418631|H,0,-2.200086,0.000075,1.498183|H,0,-3.487538,0.0000 22,0.240131||Version=EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=4. 214e-009|Dipole=-0.1145698,-0.0000087,-0.0985416|Quadrupole=-1.1814667 ,-1.3272394,2.5087061,-0.0000066,-1.9271382,0.0001945|PG=C01 [X(C9H12O 2)]||@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 19 17:44:07 2017.