Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1624. 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 09-Mar-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %chk=H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_ful l_molecule_B3LYP_singlepointenergy.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 -2.10957 -0.70403 -0.7266 C -1.19391 -1.36452 0.07836 C -1.19415 1.36454 0.07812 C -2.10971 0.70372 -0.72672 H -2.64919 -1.24466 -1.5018 H -2.64945 1.24412 -1.50199 C 0.75851 -0.6947 -0.97092 H 0.50625 -1.34478 -1.79206 H -1.08886 2.44471 -0.01255 H -1.08841 -2.44469 -0.01206 C -0.79225 0.77926 1.4166 H 0.18122 1.18372 1.7149 H -1.50729 1.14222 2.16795 C -0.79233 -0.77891 1.41679 H 0.181 -1.18337 1.71558 H -1.50769 -1.1416 2.16797 C 0.7585 0.69452 -0.97108 H 0.5062 1.34445 -1.79233 C 2.40404 0.00006 0.41871 H 2.19976 0.00018 1.49822 H 3.48747 0.00004 0.24043 O 1.81588 -1.14792 -0.18561 O 1.81588 1.14792 -0.18587 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109574 -0.704031 -0.726602 2 6 0 -1.193906 -1.364519 0.078363 3 6 0 -1.194149 1.364537 0.078118 4 6 0 -2.109706 0.703724 -0.726717 5 1 0 -2.649186 -1.244657 -1.501804 6 1 0 -2.649447 1.244123 -1.501986 7 6 0 0.758510 -0.694697 -0.970917 8 1 0 0.506248 -1.344780 -1.792055 9 1 0 -1.088862 2.444708 -0.012545 10 1 0 -1.088414 -2.444690 -0.012063 11 6 0 -0.792250 0.779264 1.416595 12 1 0 0.181224 1.183716 1.714903 13 1 0 -1.507290 1.142222 2.167947 14 6 0 -0.792327 -0.778913 1.416793 15 1 0 0.181003 -1.183366 1.715579 16 1 0 -1.507692 -1.141597 2.167971 17 6 0 0.758502 0.694524 -0.971077 18 1 0 0.506198 1.344447 -1.792329 19 6 0 2.404044 0.000061 0.418706 20 1 0 2.199757 0.000184 1.498216 21 1 0 3.487470 0.000042 0.240425 22 8 0 1.815884 -1.147923 -0.185606 23 8 0 1.815883 1.147916 -0.185874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386600 0.000000 3 C 2.400948 2.729056 0.000000 4 C 1.407755 2.400932 1.386607 0.000000 5 H 1.088299 2.151542 3.379524 2.165176 0.000000 6 H 2.165176 3.379514 2.151539 1.088298 2.488780 7 C 2.878486 2.315508 3.025524 3.200293 3.492376 8 H 2.896252 2.527722 3.705306 3.489202 3.170337 9 H 3.386191 3.811759 1.089070 2.140838 4.273630 10 H 2.140847 1.089071 3.811761 3.386189 2.468890 11 C 2.920411 2.558906 1.515120 2.516979 4.007683 12 H 3.843474 3.326071 2.145556 3.382345 4.924979 13 H 3.485658 3.278463 2.124822 2.989024 4.524178 14 C 2.516921 1.515122 2.558884 2.920331 3.490423 15 H 3.382418 2.145616 3.326279 3.843601 4.285473 16 H 2.988692 2.124763 3.278186 3.485233 3.844591 17 C 3.200247 3.025373 2.315723 2.878613 3.956568 18 H 3.489169 3.705177 2.527876 2.896379 4.091981 19 C 4.709588 3.863050 3.863261 4.709679 5.547325 20 H 4.900619 3.923690 3.923867 4.900690 5.836266 21 H 5.723440 4.878890 4.879113 5.723540 6.499476 22 O 3.987347 3.029097 3.929670 4.373975 4.656027 23 O 4.373935 3.929501 3.029341 3.987489 5.233824 6 7 8 9 10 6 H 0.000000 7 C 3.956669 0.000000 8 H 4.092062 1.077270 0.000000 9 H 2.468859 3.766580 4.480095 0.000000 10 H 4.273644 2.719008 2.630802 4.889398 0.000000 11 C 3.490471 3.205874 4.061169 2.214526 3.538737 12 H 4.285408 3.327961 4.335630 2.487428 4.214229 13 H 3.844908 4.284926 5.091280 2.574121 4.218274 14 C 4.007598 2.848394 3.507593 3.538739 2.214523 15 H 4.925127 2.790981 3.526377 4.214486 2.487389 16 H 4.523699 3.897180 4.447364 4.218015 2.574178 17 C 3.492569 1.389221 2.212781 2.719316 3.766360 18 H 3.170561 2.212801 2.689227 2.631050 4.479921 19 C 5.547479 2.263078 3.209002 4.285168 4.284814 20 H 5.836384 2.942222 3.937358 4.367277 4.366969 21 H 6.499653 3.065491 3.850611 5.194536 5.194149 22 O 5.233920 1.392899 2.081965 4.623256 3.185384 23 O 4.656241 2.264852 3.241681 3.185790 4.622983 11 12 13 14 15 11 C 0.000000 12 H 1.095546 0.000000 13 H 1.098886 1.748728 0.000000 14 C 1.558177 2.211014 2.183155 0.000000 15 H 2.211002 2.367082 2.909180 1.095549 0.000000 16 H 2.183147 2.909431 2.283819 1.098888 1.748741 17 C 2.848331 2.790528 3.897142 3.205934 3.328377 18 H 3.507505 3.525921 4.447338 4.061193 4.336013 19 C 3.437911 2.832330 4.434288 3.437989 2.832718 20 H 3.092852 2.349931 3.936367 3.092926 2.350193 21 H 4.506281 3.808731 5.474262 4.506359 3.809102 22 O 3.617107 3.423534 4.671987 3.083280 2.507707 23 O 3.083208 2.507258 4.072344 3.617177 3.423921 16 17 18 19 20 16 H 0.000000 17 C 4.284927 0.000000 18 H 5.091183 1.077271 0.000000 19 C 4.434522 2.263092 3.209029 0.000000 20 H 3.936675 2.942232 3.937369 1.098670 0.000000 21 H 5.474524 3.065503 3.850649 1.097996 1.800067 22 O 4.072533 2.264869 3.241719 1.424427 2.073829 23 O 4.672109 1.392897 2.081969 1.424437 2.073839 21 22 23 21 H 0.000000 22 O 2.072082 0.000000 23 O 2.072088 2.295839 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 2.109574 0.704031 -0.726602 2 6 0 1.193906 1.364519 0.078363 3 6 0 1.194149 -1.364537 0.078118 4 6 0 2.109706 -0.703724 -0.726717 5 1 0 2.649186 1.244657 -1.501804 6 1 0 2.649447 -1.244123 -1.501986 7 6 0 -0.758510 0.694697 -0.970917 8 1 0 -0.506248 1.344780 -1.792055 9 1 0 1.088862 -2.444708 -0.012545 10 1 0 1.088414 2.444690 -0.012063 11 6 0 0.792250 -0.779264 1.416595 12 1 0 -0.181224 -1.183716 1.714903 13 1 0 1.507290 -1.142222 2.167947 14 6 0 0.792327 0.778913 1.416793 15 1 0 -0.181003 1.183366 1.715579 16 1 0 1.507692 1.141597 2.167971 17 6 0 -0.758502 -0.694524 -0.971077 18 1 0 -0.506198 -1.344447 -1.792329 19 6 0 -2.404044 -0.000061 0.418706 20 1 0 -2.199757 -0.000184 1.498216 21 1 0 -3.487470 -0.000043 0.240425 22 8 0 -1.815884 1.147923 -0.185606 23 8 0 -1.815883 -1.147916 -0.185874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100584 1.0127524 0.9486932 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.986517133432 1.330426259294 -1.373078580198 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 3.986517133432 1.330426259294 -1.373078580198 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 3.986517133432 1.330426259294 -1.373078580198 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.986517133432 1.330426259294 -1.373078580198 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.256155205568 2.578567444893 0.148084816360 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 2.256155205568 2.578567444893 0.148084816360 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 2.256155205568 2.578567444893 0.148084816360 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.256155205568 2.578567444893 0.148084816360 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.256615149523 -2.578600996349 0.147621833458 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 2.256615149523 -2.578600996349 0.147621833458 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 2.256615149523 -2.578600996349 0.147621833458 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.256615149523 -2.578600996349 0.147621833458 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.986766959264 -1.329845152870 -1.373295898703 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 3.986766959264 -1.329845152870 -1.373295898703 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 3.986766959264 -1.329845152870 -1.373295898703 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.986766959264 -1.329845152870 -1.373295898703 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.006235884757 2.352061486031 -2.837998057863 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 5.006235884757 2.352061486031 -2.837998057863 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.006729778586 -2.351051118902 -2.838341988019 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 5.006729778586 -2.351051118902 -2.838341988019 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.433376150146 1.312786777341 -1.834767020354 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 -1.433376150146 1.312786777341 -1.834767020354 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 -1.433376150146 1.312786777341 -1.834767020354 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.433376150146 1.312786777341 -1.834767020354 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.956670232806 2.541265679434 -3.386492957659 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 -0.956670232806 2.541265679434 -3.386492957659 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 2.057651847265 -4.619828391603 -0.023706406928 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 2.057651847265 -4.619828391603 -0.023706406928 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 2.056803923263 4.619794782954 -0.022795558932 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 2.056803923263 4.619794782954 -0.022795558932 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 1.497135947634 -1.472595422429 2.676976798624 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 C11 Shell 32 SP 3 bf 87 - 90 1.497135947634 -1.472595422429 2.676976798624 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 C11 Shell 33 SP 1 bf 91 - 94 1.497135947634 -1.472595422429 2.676976798624 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 1.497135947634 -1.472595422429 2.676976798624 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.342463200106 -2.236899200470 3.240697221873 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 -0.342463200106 -2.236899200470 3.240697221873 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.848365820178 -2.158486446149 4.096826308020 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.848365820178 -2.158486446149 4.096826308020 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 39 S 6 bf 105 - 105 1.497281033749 1.471932374154 2.677350964398 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 40 SP 3 bf 106 - 109 1.497281033749 1.471932374154 2.677350964398 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 41 SP 1 bf 110 - 113 1.497281033749 1.471932374154 2.677350964398 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 42 D 1 bf 114 - 119 1.497281033749 1.471932374154 2.677350964398 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -0.342046212918 2.236237513673 3.241974676739 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 -0.342046212918 2.236237513673 3.241974676739 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 2.849124870389 2.157306001041 4.096871661447 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 2.849124870389 2.157306001041 4.096871661447 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -1.433360655384 -1.312460450711 -1.835069376535 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 48 SP 3 bf 125 - 128 -1.433360655384 -1.312460450711 -1.835069376535 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 49 SP 1 bf 129 - 132 -1.433360655384 -1.312460450711 -1.835069376535 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -1.433360655384 -1.312460450711 -1.835069376535 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.956575016802 -2.540636859714 -3.387010742620 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 -0.956575016802 -2.540636859714 -3.387010742620 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 -4.542984563981 -0.000116017792 0.791239877605 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 C19 Shell 54 SP 3 bf 142 - 145 -4.542984563981 -0.000116017792 0.791239877605 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 C19 Shell 55 SP 1 bf 146 - 149 -4.542984563981 -0.000116017792 0.791239877605 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 -4.542984563981 -0.000116017792 0.791239877605 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -4.156938081439 -0.000348398675 2.831218135316 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -4.156938081439 -0.000348398675 2.831218135316 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.590362989234 -0.000080406974 0.454337612908 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.590362989234 -0.000080406974 0.454337612908 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.431523553159 2.169259506735 -0.350744301211 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 O22 Shell 62 SP 3 bf 161 - 164 -3.431523553159 2.169259506735 -0.350744301211 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 O22 Shell 63 SP 1 bf 165 - 168 -3.431523553159 2.169259506735 -0.350744301211 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.431523553159 2.169259506735 -0.350744301211 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.431521040477 -2.169247448463 -0.351250747815 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 O23 Shell 66 SP 3 bf 176 - 179 -3.431521040477 -2.169247448463 -0.351250747815 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 O23 Shell 67 SP 1 bf 180 - 183 -3.431521040477 -2.169247448463 -0.351250747815 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.431521040477 -2.169247448463 -0.351250747815 0.8000000000D+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 650.5348932886 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) = -500.488668994 A.U. after 15 cycles NFock= 15 Conv=0.49D-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 -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -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 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 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 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 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 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86450 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91386 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15188 1.18947 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 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 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00053 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27992 2.29193 2.30962 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52224 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 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 -0.00001 0.00002 -0.00002 -0.00009 0.00004 2 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 3 2PX 0.00000 0.00000 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 0.00081 -0.00084 0.00019 0.00040 0.00110 7 3PX -0.00034 0.00032 -0.00024 0.00002 -0.00054 8 3PY -0.00027 -0.00001 -0.00025 0.00018 -0.00035 9 3PZ 0.00024 -0.00016 0.00019 -0.00007 0.00056 10 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 11 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 12 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 13 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 14 4XZ -0.00001 0.00002 -0.00002 0.00000 0.00001 15 4YZ 0.00001 -0.00001 0.00000 0.00006 -0.00006 16 2 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00022 17 2S 0.00009 -0.00012 0.00012 -0.00041 0.00085 18 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 19 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S -0.00081 0.00081 -0.00079 0.00149 -0.00368 22 3PX 0.00006 0.00012 0.00019 -0.00090 0.00075 23 3PY 0.00038 -0.00030 0.00067 -0.00037 0.00137 24 3PZ -0.00010 -0.00021 -0.00037 0.00000 0.00002 25 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 26 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 27 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 28 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 29 4XZ 0.00001 -0.00001 0.00003 0.00009 -0.00012 30 4YZ 0.00001 0.00001 0.00002 0.00003 -0.00005 31 3 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 32 2S -0.00015 -0.00003 0.00012 -0.00041 -0.00085 33 2PX -0.00001 -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 0.00115 0.00007 -0.00079 0.00147 0.00369 37 3PX 0.00003 0.00012 0.00019 -0.00090 -0.00076 38 3PY 0.00049 -0.00003 -0.00067 0.00036 0.00137 39 3PZ -0.00007 -0.00023 -0.00037 0.00000 -0.00002 40 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 41 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 42 4ZZ -0.00002 0.00000 0.00003 -0.00012 -0.00020 43 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 44 4XZ -0.00002 0.00000 0.00003 0.00009 0.00012 45 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 46 4 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 47 2S 0.00011 0.00002 -0.00007 -0.00010 -0.00006 48 2PX -0.00001 0.00000 0.00002 0.00007 0.00005 49 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 50 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 51 3S -0.00117 -0.00009 0.00019 0.00041 -0.00110 52 3PX 0.00046 0.00002 -0.00024 0.00002 0.00054 53 3PY -0.00019 0.00019 0.00025 -0.00017 -0.00035 54 3PZ -0.00028 0.00004 0.00019 -0.00007 -0.00057 55 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 56 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 57 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 58 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 59 4XZ 0.00002 0.00001 -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 -0.00002 0.00012 -0.00020 0.00028 63 6 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 64 2S -0.00009 0.00005 0.00012 -0.00020 -0.00028 65 7 C 1S -0.00001 0.00001 -0.00012 0.70404 -0.70036 66 2S -0.00007 0.00030 -0.00038 0.03470 -0.03551 67 2PX 0.00014 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0.00000 176 2S 0.00000 -0.00063 0.00000 0.00000 0.00000 177 2PX 0.00005 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00629 0.00000 0.00000 0.00001 179 2PZ 0.00000 0.00000 0.00014 0.00000 0.00000 180 3S 0.00000 -0.00516 0.00000 -0.00002 -0.00029 181 3PX 0.00052 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02518 0.00000 -0.00006 0.00002 183 3PZ 0.00000 0.00000 0.00163 0.00000 0.00000 184 4XX 0.00000 -0.00006 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00002 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00079 172 4XY 0.00000 0.00161 173 4XZ 0.00000 0.00000 0.00045 174 4YZ 0.00000 0.00000 0.00000 0.00151 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07557 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04159 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00002 0.00000 0.00000 0.00000 -0.04102 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY -0.00005 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00051 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00047 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50359 177 2PX 0.00000 0.64791 178 2PY 0.00000 0.00000 0.66562 179 2PZ 0.00000 0.00000 0.00000 0.71650 180 3S 0.45246 0.00000 0.00000 0.00000 0.75617 181 3PX 0.00000 0.20361 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21182 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.23210 0.00000 184 4XX -0.00156 0.00000 0.00000 0.00000 -0.00294 185 4YY -0.00456 0.00000 0.00000 0.00000 -0.01283 186 4ZZ -0.00299 0.00000 0.00000 0.00000 -0.00451 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.26577 182 3PY 0.00000 0.26980 183 3PZ 0.00000 0.00000 0.30849 184 4XX 0.00000 0.00000 0.00000 0.00104 185 4YY 0.00000 0.00000 0.00000 -0.00011 0.00294 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00008 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00079 187 4XY 0.00000 0.00161 188 4XZ 0.00000 0.00000 0.00045 189 4YZ 0.00000 0.00000 0.00000 0.00151 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64895 4 2PY 0.74795 5 2PZ 0.68316 6 3S 0.50002 7 3PX 0.32195 8 3PY 0.20204 9 3PZ 0.30110 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 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61237 19 2PY 0.72535 20 2PZ 0.68244 21 3S 0.59620 22 3PX 0.32767 23 3PY 0.24311 24 3PZ 0.25795 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61235 34 2PY 0.72536 35 2PZ 0.68244 36 3S 0.59618 37 3PX 0.32768 38 3PY 0.24310 39 3PZ 0.25796 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70501 48 2PX 0.64895 49 2PY 0.74796 50 2PZ 0.68314 51 3S 0.50002 52 3PX 0.32197 53 3PY 0.20202 54 3PZ 0.30110 55 4XX -0.01176 56 4YY 0.00154 57 4ZZ -0.00528 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 H 1S 0.53307 62 2S 0.35110 63 6 H 1S 0.53307 64 2S 0.35110 65 7 C 1S 1.99219 66 2S 0.70394 67 2PX 0.59316 68 2PY 0.75710 69 2PZ 0.65429 70 3S 0.49499 71 3PX 0.25385 72 3PY 0.17400 73 3PZ 0.26763 74 4XX -0.00742 75 4YY 0.00527 76 4ZZ -0.00003 77 4XY 0.01112 78 4XZ 0.01091 79 4YZ 0.01425 80 8 H 1S 0.52971 81 2S 0.30213 82 9 H 1S 0.53359 83 2S 0.34361 84 10 H 1S 0.53359 85 2S 0.34361 86 11 C 1S 1.99220 87 2S 0.68132 88 2PX 0.72499 89 2PY 0.68460 90 2PZ 0.69614 91 3S 0.58935 92 3PX 0.33284 93 3PY 0.27010 94 3PZ 0.28727 95 4XX 0.00505 96 4YY -0.00217 97 4ZZ -0.00062 98 4XY 0.00716 99 4XZ 0.00968 100 4YZ 0.00762 101 12 H 1S 0.53199 102 2S 0.32146 103 13 H 1S 0.52953 104 2S 0.32410 105 14 C 1S 1.99220 106 2S 0.68132 107 2PX 0.72499 108 2PY 0.68460 109 2PZ 0.69614 110 3S 0.58935 111 3PX 0.33283 112 3PY 0.27009 113 3PZ 0.28728 114 4XX 0.00505 115 4YY -0.00217 116 4ZZ -0.00062 117 4XY 0.00716 118 4XZ 0.00969 119 4YZ 0.00762 120 15 H 1S 0.53199 121 2S 0.32148 122 16 H 1S 0.52953 123 2S 0.32409 124 17 C 1S 1.99219 125 2S 0.70394 126 2PX 0.59317 127 2PY 0.75708 128 2PZ 0.65431 129 3S 0.49498 130 3PX 0.25386 131 3PY 0.17399 132 3PZ 0.26763 133 4XX -0.00743 134 4YY 0.00526 135 4ZZ -0.00003 136 4XY 0.01112 137 4XZ 0.01091 138 4YZ 0.01425 139 18 H 1S 0.52970 140 2S 0.30213 141 19 C 1S 1.99193 142 2S 0.70992 143 2PX 0.73003 144 2PY 0.53059 145 2PZ 0.72491 146 3S 0.45533 147 3PX 0.24767 148 3PY 0.09849 149 3PZ 0.23699 150 4XX 0.01406 151 4YY 0.00335 152 4ZZ 0.01373 153 4XY 0.01768 154 4XZ 0.00681 155 4YZ 0.01937 156 20 H 1S 0.54161 157 2S 0.31784 158 21 H 1S 0.54013 159 2S 0.30933 160 22 O 1S 1.99234 161 2S 0.89932 162 2PX 0.93698 163 2PY 0.96356 164 2PZ 1.01236 165 3S 1.00625 166 3PX 0.52123 167 3PY 0.55959 168 3PZ 0.56879 169 4XX 0.00128 170 4YY -0.00122 171 4ZZ -0.00484 172 4XY 0.00765 173 4XZ 0.00371 174 4YZ 0.00696 175 23 O 1S 1.99234 176 2S 0.89932 177 2PX 0.93697 178 2PY 0.96358 179 2PZ 1.01233 180 3S 1.00625 181 3PX 0.52123 182 3PY 0.55961 183 3PZ 0.56877 184 4XX 0.00128 185 4YY -0.00122 186 4ZZ -0.00484 187 4XY 0.00765 188 4XZ 0.00371 189 4YZ 0.00696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906266 0.553401 -0.043943 0.509928 0.367131 -0.051752 2 C 0.553401 4.999290 -0.022711 -0.043944 -0.052128 0.006077 3 C -0.043943 -0.022711 4.999248 0.553435 0.006077 -0.052126 4 C 0.509928 -0.043944 0.553435 4.906196 -0.051750 0.367130 5 H 0.367131 -0.052128 0.006077 -0.051750 0.624218 -0.007408 6 H -0.051752 0.006077 -0.052126 0.367130 -0.007408 0.624219 7 C -0.016904 0.109667 -0.006325 -0.022830 0.000631 -0.000074 8 H -0.004215 -0.018631 0.001041 0.002106 0.000298 0.000020 9 H 0.007379 0.000137 0.361913 -0.042415 -0.000145 -0.007995 10 H -0.042416 0.361915 0.000137 0.007379 -0.007994 -0.000145 11 C -0.031232 -0.033020 0.374478 -0.023519 -0.000156 0.005698 12 H 0.001074 0.001387 -0.033822 0.003492 0.000017 -0.000199 13 H 0.001687 0.002385 -0.039429 -0.005860 -0.000001 -0.000050 14 C -0.023518 0.374473 -0.033027 -0.031229 0.005698 -0.000156 15 H 0.003494 -0.033811 0.001390 0.001073 -0.000199 0.000017 16 H -0.005866 -0.039439 0.002383 0.001689 -0.000050 -0.000001 17 C -0.022839 -0.006325 0.109650 -0.016884 -0.000074 0.000631 18 H 0.002107 0.001041 -0.018621 -0.004214 0.000020 0.000298 19 C -0.000126 0.000260 0.000260 -0.000126 0.000000 0.000000 20 H -0.000062 0.000715 0.000715 -0.000062 0.000000 0.000000 21 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 22 O 0.000580 -0.010800 -0.000388 0.000474 -0.000014 0.000001 23 O 0.000474 -0.000389 -0.010793 0.000580 0.000001 -0.000014 7 8 9 10 11 12 1 C -0.016904 -0.004215 0.007379 -0.042416 -0.031232 0.001074 2 C 0.109667 -0.018631 0.000137 0.361915 -0.033020 0.001387 3 C -0.006325 0.001041 0.361913 0.000137 0.374478 -0.033822 4 C -0.022830 0.002106 -0.042415 0.007379 -0.023519 0.003492 5 H 0.000631 0.000298 -0.000145 -0.007994 -0.000156 0.000017 6 H -0.000074 0.000020 -0.007995 -0.000145 0.005698 -0.000199 7 C 4.923714 0.381034 0.001099 -0.008905 -0.014419 0.000553 8 H 0.381034 0.540699 -0.000034 -0.000381 0.000286 -0.000050 9 H 0.001099 -0.000034 0.613634 -0.000004 -0.051200 -0.000664 10 H -0.008905 -0.000381 -0.000004 0.613631 0.005215 -0.000156 11 C -0.014419 0.000286 -0.051200 0.005215 5.060602 0.352741 12 H 0.000553 -0.000050 -0.000664 -0.000156 0.352741 0.605955 13 H 0.000341 0.000003 -0.000657 -0.000112 0.375818 -0.042571 14 C -0.004126 0.000462 0.005215 -0.051199 0.333679 -0.027675 15 H -0.010500 0.000522 -0.000156 -0.000667 -0.027677 -0.012413 16 H 0.002065 -0.000059 -0.000112 -0.000655 -0.034060 0.004406 17 C 0.490221 -0.042178 -0.008899 0.001100 -0.004115 -0.010515 18 H -0.042177 -0.000192 -0.000379 -0.000034 0.000460 0.000523 19 C -0.058176 0.005649 -0.000038 -0.000038 -0.000449 -0.000292 20 H 0.004888 -0.000394 0.000009 0.000009 0.000523 -0.001806 21 H 0.003982 0.000081 0.000000 0.000000 0.000065 0.000259 22 O 0.230648 -0.036732 -0.000011 0.000524 0.000320 0.000124 23 O -0.039179 0.002500 0.000523 -0.000011 -0.004502 0.013086 13 14 15 16 17 18 1 C 0.001687 -0.023518 0.003494 -0.005866 -0.022839 0.002107 2 C 0.002385 0.374473 -0.033811 -0.039439 -0.006325 0.001041 3 C -0.039429 -0.033027 0.001390 0.002383 0.109650 -0.018621 4 C -0.005860 -0.031229 0.001073 0.001689 -0.016884 -0.004214 5 H -0.000001 0.005698 -0.000199 -0.000050 -0.000074 0.000020 6 H -0.000050 -0.000156 0.000017 -0.000001 0.000631 0.000298 7 C 0.000341 -0.004126 -0.010500 0.002065 0.490221 -0.042177 8 H 0.000003 0.000462 0.000522 -0.000059 -0.042178 -0.000192 9 H -0.000657 0.005215 -0.000156 -0.000112 -0.008899 -0.000379 10 H -0.000112 -0.051199 -0.000667 -0.000655 0.001100 -0.000034 11 C 0.375818 0.333679 -0.027677 -0.034060 -0.004115 0.000460 12 H -0.042571 -0.027675 -0.012413 0.004406 -0.010515 0.000523 13 H 0.602096 -0.034061 0.004404 -0.012447 0.002064 -0.000059 14 C -0.034061 5.060580 0.352752 0.375820 -0.014423 0.000286 15 H 0.004404 0.352752 0.605942 -0.042566 0.000554 -0.000050 16 H -0.012447 0.375820 -0.042566 0.602093 0.000341 0.000003 17 C 0.002064 -0.014423 0.000554 0.000341 4.923717 0.381031 18 H -0.000059 0.000286 -0.000050 0.000003 0.381031 0.540689 19 C -0.000014 -0.000449 -0.000291 -0.000014 -0.058174 0.005649 20 H 0.000088 0.000521 -0.001802 0.000088 0.004888 -0.000394 21 H -0.000002 0.000066 0.000259 -0.000002 0.003983 0.000081 22 O -0.000028 -0.004492 0.013071 0.000029 -0.039177 0.002500 23 O 0.000029 0.000321 0.000123 -0.000028 0.230651 -0.036732 19 20 21 22 23 1 C -0.000126 -0.000062 0.000006 0.000580 0.000474 2 C 0.000260 0.000715 -0.000074 -0.010800 -0.000389 3 C 0.000260 0.000715 -0.000074 -0.000388 -0.010793 4 C -0.000126 -0.000062 0.000006 0.000474 0.000580 5 H 0.000000 0.000000 0.000000 -0.000014 0.000001 6 H 0.000000 0.000000 0.000000 0.000001 -0.000014 7 C -0.058176 0.004888 0.003982 0.230648 -0.039179 8 H 0.005649 -0.000394 0.000081 -0.036732 0.002500 9 H -0.000038 0.000009 0.000000 -0.000011 0.000523 10 H -0.000038 0.000009 0.000000 0.000524 -0.000011 11 C -0.000449 0.000523 0.000065 0.000320 -0.004502 12 H -0.000292 -0.001806 0.000259 0.000124 0.013086 13 H -0.000014 0.000088 -0.000002 -0.000028 0.000029 14 C -0.000449 0.000521 0.000066 -0.004492 0.000321 15 H -0.000291 -0.001802 0.000259 0.013071 0.000123 16 H -0.000014 0.000088 -0.000002 0.000029 -0.000028 17 C -0.058174 0.004888 0.003983 -0.039177 0.230651 18 H 0.005649 -0.000394 0.000081 0.002500 -0.036732 19 C 4.669072 0.360618 0.366229 0.255656 0.255653 20 H 0.360618 0.665555 -0.072751 -0.050950 -0.050948 21 H 0.366229 -0.072751 0.618285 -0.035469 -0.035468 22 O 0.255656 -0.050950 -0.035469 8.190572 -0.042487 23 O 0.255653 -0.050948 -0.035468 -0.042487 8.190558 Mulliken charges: 1 1 C -0.110652 2 C -0.149478 3 C -0.149465 4 C -0.110655 5 H 0.115826 6 H 0.115828 7 C 0.074772 8 H 0.168165 9 H 0.122802 10 H 0.122809 11 C -0.285535 12 H 0.146546 13 H 0.146374 14 C -0.285516 15 H 0.146531 16 H 0.146382 17 C 0.074773 18 H 0.168164 19 C 0.199142 20 H 0.140551 21 H 0.150538 22 O -0.473952 23 O -0.473950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C -0.026669 3 C -0.026663 4 C 0.005174 7 C 0.242937 11 C 0.007385 14 C 0.007397 17 C 0.242937 19 C 0.490231 22 O -0.473952 23 O -0.473950 Electronic spatial extent (au): = 1462.8651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2910 Y= 0.0001 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0621 YY= -66.2573 ZZ= -61.0980 XY= -0.0001 XZ= -2.5925 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5896 YY= -1.7849 ZZ= 3.3745 XY= -0.0001 XZ= -2.5925 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3306 YYY= 0.0014 ZZZ= -4.5903 XYY= 4.5858 XXY= -0.0013 XXZ= 2.3238 XZZ= -4.2927 YZZ= -0.0003 YYZ= -4.6298 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3297 YYYY= -454.0201 ZZZZ= -400.8120 XXXY= 0.0009 XXXZ= -25.2476 YYYX= -0.0023 YYYZ= -0.0012 ZZZX= 1.4231 ZZZY= 0.0020 XXYY= -270.3030 XXZZ= -230.4580 YYZZ= -137.0173 XXYZ= -0.0021 YYXZ= -2.4754 ZZXY= -0.0009 N-N= 6.505348932886D+02 E-N=-2.466038283631D+03 KE= 4.958567387744D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026219 2 O -19.176831 29.026284 3 O -10.292296 15.888379 4 O -10.238598 15.880970 5 O -10.238017 15.892084 6 O -10.186436 15.890008 7 O -10.186415 15.884507 8 O -10.180370 15.882765 9 O -10.180194 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107170 2.296507 13 O -1.013195 2.785728 14 O -0.829085 1.400527 15 O -0.765909 1.721683 16 O -0.733696 1.473756 17 O -0.728678 1.513930 18 O -0.643757 1.895237 19 O -0.614530 1.756533 20 O -0.603989 1.457207 21 O -0.584676 1.408521 22 O -0.532375 1.336076 23 O -0.511542 1.178823 24 O -0.494177 0.996032 25 O -0.470196 1.352490 26 O -0.446711 1.573918 27 O -0.443553 1.143054 28 O -0.441043 1.573736 29 O -0.405580 1.357447 30 O -0.397903 1.212973 31 O -0.389635 1.719103 32 O -0.384147 1.292319 33 O -0.373292 1.575209 34 O -0.355257 2.366471 35 O -0.348820 1.413680 36 O -0.328580 1.796962 37 O -0.319425 1.470152 38 O -0.317080 1.391307 39 O -0.286259 1.368459 40 O -0.198006 1.279521 41 O -0.185597 1.798740 42 V -0.006986 1.479529 43 V 0.010188 1.673713 44 V 0.083787 0.940085 45 V 0.112325 0.984518 46 V 0.119134 1.770371 47 V 0.122466 1.842654 48 V 0.123156 0.999983 49 V 0.135170 1.073434 50 V 0.144243 1.535421 51 V 0.145258 1.041201 52 V 0.163943 1.653376 53 V 0.171442 1.388379 54 V 0.177647 1.367807 55 V 0.192701 1.270980 56 V 0.197772 2.353391 57 V 0.203001 1.219662 58 V 0.228889 1.314344 59 V 0.236117 1.143585 60 V 0.242722 1.412690 61 V 0.249115 1.439826 62 V 0.304389 1.683472 63 V 0.313625 1.479592 64 V 0.326617 1.752313 65 V 0.370134 2.525630 66 V 0.432158 1.929583 67 V 0.473981 1.814295 68 V 0.477971 1.842660 69 V 0.491401 1.616046 70 V 0.508307 2.036392 71 V 0.523167 2.095517 72 V 0.546532 2.522546 73 V 0.547871 1.755756 74 V 0.548668 2.108096 75 V 0.568907 2.371585 76 V 0.579344 2.171923 77 V 0.607434 2.323821 78 V 0.613354 1.950983 79 V 0.618225 1.942444 80 V 0.636305 2.358906 81 V 0.663089 2.521669 82 V 0.678634 2.532046 83 V 0.712831 2.399500 84 V 0.722927 2.418486 85 V 0.740942 2.512551 86 V 0.751900 2.579566 87 V 0.775363 2.174660 88 V 0.795746 2.393704 89 V 0.798773 2.614824 90 V 0.810711 2.532980 91 V 0.828473 2.500811 92 V 0.842111 2.285816 93 V 0.854432 2.766061 94 V 0.864505 2.706408 95 V 0.880606 2.597066 96 V 0.884448 2.489280 97 V 0.885197 2.710950 98 V 0.887089 2.868306 99 V 0.898056 2.577238 100 V 0.913856 2.700552 101 V 0.937165 2.656041 102 V 0.940304 2.589415 103 V 0.951236 2.714935 104 V 1.007936 2.256276 105 V 1.014390 2.336383 106 V 1.022948 2.836205 107 V 1.027251 2.464851 108 V 1.092089 3.076118 109 V 1.099206 2.654189 110 V 1.114140 2.823582 111 V 1.149206 2.616014 112 V 1.151875 2.999891 113 V 1.189465 2.470872 114 V 1.204054 2.548158 115 V 1.251268 2.394757 116 V 1.264387 2.522643 117 V 1.367263 2.620158 118 V 1.370461 2.851772 119 V 1.398334 2.557559 120 V 1.427037 2.655103 121 V 1.432163 2.569741 122 V 1.438601 2.643869 123 V 1.475739 2.604535 124 V 1.492041 2.727374 125 V 1.526425 2.731802 126 V 1.585296 2.729112 127 V 1.639989 2.848131 128 V 1.661094 2.867851 129 V 1.720443 2.847288 130 V 1.723417 2.956504 131 V 1.758449 2.890035 132 V 1.770892 3.084050 133 V 1.794189 3.089685 134 V 1.860007 3.080341 135 V 1.877783 3.223053 136 V 1.885342 3.369063 137 V 1.908422 3.243955 138 V 1.935621 3.247706 139 V 1.958247 3.419424 140 V 1.976522 3.549611 141 V 1.978381 3.699324 142 V 1.981014 3.551749 143 V 2.000535 3.502405 144 V 2.019366 3.666501 145 V 2.041610 3.521290 146 V 2.088900 3.490912 147 V 2.120238 3.689762 148 V 2.140827 3.517962 149 V 2.160187 3.640529 150 V 2.230131 3.506002 151 V 2.254877 3.549653 152 V 2.262027 3.557635 153 V 2.279916 3.600191 154 V 2.291931 3.680237 155 V 2.309615 3.817480 156 V 2.318551 3.601923 157 V 2.371169 3.779161 158 V 2.401508 3.844964 159 V 2.434357 3.875077 160 V 2.448087 3.771401 161 V 2.451442 3.854187 162 V 2.484078 3.927508 163 V 2.522244 3.909224 164 V 2.545379 4.007371 165 V 2.598900 4.362535 166 V 2.627405 4.427865 167 V 2.645181 4.262202 168 V 2.675687 4.223226 169 V 2.692959 4.304452 170 V 2.694419 4.369060 171 V 2.736159 4.291616 172 V 2.765916 4.303025 173 V 2.803899 4.577679 174 V 2.866865 4.485887 175 V 2.879953 4.651926 176 V 2.944564 4.768117 177 V 3.105760 4.916551 178 V 3.131189 4.838726 179 V 4.006221 10.862461 180 V 4.105777 10.794558 181 V 4.127667 10.147716 182 V 4.252022 10.394598 183 V 4.268090 10.250249 184 V 4.362069 10.479365 185 V 4.370178 10.258846 186 V 4.448584 10.340603 187 V 4.489349 10.367748 188 V 4.649656 10.705344 189 V 4.874520 11.552622 Total kinetic energy from orbitals= 4.958567387744D+02 1|1| IMPERIAL COLLEGE-CHWS-290|SP|RB3LYP|6-31G(d)|C9H12O2|FD915|09-Mar -2018|0||# b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint||Title Card Required||0,1|C,0,-2.109574,-0.704031,-0.72 6602|C,0,-1.193906,-1.364519,0.078363|C,0,-1.194149,1.364537,0.078118| C,0,-2.109706,0.703724,-0.726717|H,0,-2.649186,-1.244657,-1.501804|H,0 ,-2.649447,1.244123,-1.501986|C,0,0.75851,-0.694697,-0.970917|H,0,0.50 6248,-1.34478,-1.792055|H,0,-1.088862,2.444708,-0.012545|H,0,-1.088414 ,-2.44469,-0.012063|C,0,-0.79225,0.779264,1.416595|H,0,0.181224,1.1837 16,1.714903|H,0,-1.50729,1.142222,2.167947|C,0,-0.792327,-0.778913,1.4 16793|H,0,0.181003,-1.183366,1.715579|H,0,-1.507692,-1.141597,2.167971 |C,0,0.758502,0.694524,-0.971077|H,0,0.506198,1.344447,-1.792329|C,0,2 .404044,0.000061,0.418706|H,0,2.199757,0.000184,1.498216|H,0,3.48747,0 .000042,0.240425|O,0,1.815884,-1.147923,-0.185606|O,0,1.815883,1.14791 6,-0.185874||Version=EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=4. 906e-009|Dipole=0.1144798,-0.0000253,-0.0984821|Quadrupole=-1.1818631, -1.3270032,2.5088663,-0.0000415,1.9274972,0.0004836|PG=C01 [X(C9H12O2) ]||@ IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 10:40:38 2018.