Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7700. 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-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exe rcise 2\EX2_IRCTSENERGY_EXO.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; ------------------- EX2_IRCTSENERGY_EXO ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.46018 1.63717 0. C 0.27294 2.3376 -1.35533 C 0.27294 0.93674 -1.35533 H -2.50212 1.63717 -0.34695 H 0.53316 3.05374 -2.11142 H 0.53317 0.22061 -2.11142 H -1.31724 1.63716 1.08822 O -0.79616 0.47214 -0.55784 O -0.79617 2.8022 -0.55783 C 1.99533 0.28235 -0.25807 H 1.83594 -0.7915 -0.35095 C 2.92462 0.93401 -1.06164 H 3.51928 0.38891 -1.78773 C 2.92461 2.34034 -1.06163 H 3.51927 2.88545 -1.78773 C 1.99532 2.99199 -0.25807 H 1.83593 4.06584 -0.35094 C 1.60431 2.40765 1.07535 H 2.32299 2.77942 1.83539 H 0.61292 2.79751 1.38216 C 1.60431 0.86669 1.07535 H 0.61292 0.47682 1.38216 H 2.32299 0.49492 1.83539 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460177 1.637168 0.000000 2 6 0 0.272936 2.337603 -1.355326 3 6 0 0.272936 0.936744 -1.355331 4 1 0 -2.502122 1.637168 -0.346948 5 1 0 0.533160 3.053743 -2.111415 6 1 0 0.533165 0.220608 -2.111421 7 1 0 -1.317240 1.637164 1.088219 8 8 0 -0.796165 0.472144 -0.557842 9 8 0 -0.796167 2.802197 -0.557834 10 6 0 1.995326 0.282353 -0.258074 11 1 0 1.835942 -0.791496 -0.350948 12 6 0 2.924615 0.934010 -1.061635 13 1 0 3.519276 0.388907 -1.787734 14 6 0 2.924611 2.340338 -1.061633 15 1 0 3.519271 2.885447 -1.787729 16 6 0 1.995317 2.991989 -0.258071 17 1 0 1.835933 4.065839 -0.350937 18 6 0 1.604306 2.407650 1.075350 19 1 0 2.322990 2.779417 1.835394 20 1 0 0.612917 2.797513 1.382164 21 6 0 1.604308 0.866685 1.075347 22 1 0 0.612919 0.476819 1.382156 23 1 0 2.322990 0.494917 1.835393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308939 0.000000 3 C 2.308938 1.400859 0.000000 4 H 1.098190 3.034532 3.034531 0.000000 5 H 3.230813 1.073426 2.262977 3.785890 0.000000 6 H 3.230813 2.262977 1.073425 3.785891 2.833135 7 H 1.097566 2.998364 2.998364 1.861088 3.958325 8 O 1.452371 2.293228 1.412381 2.076547 3.293228 9 O 1.452371 1.412382 2.293229 2.076547 2.060097 10 C 3.720568 2.897351 2.144488 4.697921 3.640523 11 H 4.109255 3.639097 2.537437 4.971642 4.425195 12 C 4.565950 3.014586 2.667895 5.518576 3.363683 13 H 5.435908 3.810921 3.320515 6.315952 4.015347 14 C 4.565948 2.667891 3.014584 5.518574 2.707402 15 H 5.435906 3.320511 3.810919 6.315950 3.008314 16 C 3.720562 2.144478 2.897345 4.697914 2.361483 17 H 4.109251 2.537431 3.639094 4.971638 2.412641 18 C 3.337825 2.772298 3.137566 4.413539 3.423487 19 H 4.357265 3.818195 4.216502 5.417477 4.342355 20 H 2.748544 2.796597 3.327451 3.746958 3.503871 21 C 3.337826 3.137566 2.772301 4.413540 4.010740 22 H 2.748544 3.327448 2.796597 3.746958 4.341882 23 H 4.357265 4.216503 3.818200 5.417477 5.032730 6 7 8 9 10 6 H 0.000000 7 H 3.958324 0.000000 8 O 2.060096 2.082860 0.000000 9 O 3.293229 2.082861 2.330053 0.000000 10 C 2.361487 3.823756 2.813948 3.772519 0.000000 11 H 2.412643 4.232275 2.927043 4.459308 1.089578 12 C 2.707402 4.807248 3.783032 4.193824 1.390664 13 H 3.008315 5.763778 4.488050 5.095063 2.161860 14 C 3.363677 4.807246 4.193820 3.783030 2.396785 15 H 4.015342 5.763777 5.095060 4.488048 3.382063 16 C 3.640515 3.823752 3.772513 2.813941 2.709636 17 H 4.425190 4.232273 4.459304 2.927037 3.787980 18 C 4.010736 3.021464 3.489378 2.930056 2.539253 19 H 5.032725 3.887710 4.558532 3.931565 3.274950 20 H 4.341882 2.271193 3.340131 2.397735 3.305672 21 C 3.423486 3.021464 2.930058 3.489379 1.507432 22 H 3.503867 2.271192 2.397735 3.340130 2.153885 23 H 4.342356 3.887708 3.931567 4.558532 2.129589 11 12 13 14 15 11 H 0.000000 12 C 2.160476 0.000000 13 H 2.508250 1.085347 0.000000 14 C 3.390967 1.406328 2.165394 0.000000 15 H 4.291602 2.165395 2.496540 1.085348 0.000000 16 C 3.787979 2.396787 3.382064 1.390665 2.161860 17 H 4.857335 3.390969 4.291603 2.160477 2.508251 18 C 3.510344 2.912308 3.992453 2.512853 3.477442 19 H 4.215297 3.487156 4.502521 2.991238 3.816982 20 H 4.168987 3.845614 4.929154 3.394861 4.301494 21 C 2.199440 2.512854 3.477443 2.912308 3.992454 22 H 2.471448 3.394860 4.301493 3.845611 4.929152 23 H 2.583053 2.991242 3.816987 3.487160 4.502525 16 17 18 19 20 16 C 0.000000 17 H 1.089578 0.000000 18 C 1.507433 2.199440 0.000000 19 H 2.129590 2.583050 1.110128 0.000000 20 H 2.153885 2.471449 1.108594 1.769207 0.000000 21 C 2.539254 3.510345 1.540965 2.180073 2.192051 22 H 3.305669 4.168985 2.192051 2.903743 2.320694 23 H 3.274955 4.215299 2.180073 2.284500 2.903741 21 22 23 21 C 0.000000 22 H 1.108593 0.000000 23 H 1.110128 1.769207 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 -2.361343 -0.000004 0.359091 2 6 0 -0.628230 0.700432 -0.996235 3 6 0 -0.628230 -0.700427 -0.996240 4 1 0 -3.403288 -0.000004 0.012143 5 1 0 -0.368006 1.416572 -1.752324 6 1 0 -0.368001 -1.416563 -1.752330 7 1 0 -2.218406 -0.000008 1.447310 8 8 0 -1.697331 -1.165027 -0.198751 9 8 0 -1.697333 1.165026 -0.198743 10 6 0 1.094160 -1.354818 0.101017 11 1 0 0.934777 -2.428667 0.008143 12 6 0 2.023449 -0.703160 -0.702544 13 1 0 2.618110 -1.248263 -1.428643 14 6 0 2.023445 0.703168 -0.702542 15 1 0 2.618105 1.248277 -1.428638 16 6 0 1.094151 1.354818 0.101020 17 1 0 0.934766 2.428668 0.008154 18 6 0 0.703140 0.770479 1.434441 19 1 0 1.421824 1.142246 2.194485 20 1 0 -0.288249 1.160342 1.741255 21 6 0 0.703142 -0.770486 1.434438 22 1 0 -0.288247 -1.160352 1.741247 23 1 0 1.421824 -1.142254 2.194484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000306 1.0978076 1.0231871 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.462291598850 -0.000006720541 0.678583416330 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 -4.462291598850 -0.000006720541 0.678583416330 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 -4.462291598850 -0.000006720541 0.678583416330 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.462291598850 -0.000006720541 0.678583416330 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.187183038055 1.323624510311 -1.882611544450 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 -1.187183038055 1.323624510311 -1.882611544450 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 -1.187183038055 1.323624510311 -1.882611544450 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.187183038055 1.323624510311 -1.882611544450 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.187182304964 -1.323615350477 -1.882620993080 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 -1.187182304964 -1.323615350477 -1.882620993080 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 -1.187182304964 -1.323615350477 -1.882620993080 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.187182304964 -1.323615350477 -1.882620993080 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -6.431282294380 -0.000007265806 0.022946713977 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -6.431282294380 -0.000007265806 0.022946713977 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.695431319617 2.676933119294 -3.311412686537 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.695431319617 2.676933119294 -3.311412686537 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.695420388365 -2.676916128196 -3.311424024894 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.695420388365 -2.676916128196 -3.311424024894 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -4.192179814592 -0.000014204644 2.735019298932 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -4.192179814592 -0.000014204644 2.735019298932 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -3.207490160226 -2.201582671292 -0.375585189092 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -3.207490160226 -2.201582671292 -0.375585189092 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -3.207490160226 -2.201582671292 -0.375585189092 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -3.207490160226 -2.201582671292 -0.375585189092 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.207495159030 2.201579373815 -0.375570071282 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 -3.207495159030 2.201579373815 -0.375570071282 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 -3.207495159030 2.201579373815 -0.375570071282 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.207495159030 2.201579373815 -0.375570071282 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 2.067663431509 -2.560234222950 0.190894234311 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 2.067663431509 -2.560234222950 0.190894234311 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 2.067663431509 -2.560234222950 0.190894234311 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 2.067663431509 -2.560234222950 0.190894234311 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.766471883506 -4.589514824431 0.015387809446 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 1.766471883506 -4.589514824431 0.015387809446 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 3.823764798790 -1.328780474062 -1.327615986756 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 3.823764798790 -1.328780474062 -1.327615986756 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 3.823764798790 -1.328780474062 -1.327615986756 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 3.823764798790 -1.328780474062 -1.327615986756 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 4.947511515959 -2.358875547081 -2.699744242119 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 4.947511515959 -2.358875547081 -2.699744242119 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 3.823756503933 1.328794298945 -1.327612207304 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 42 SP 3 bf 119 - 122 3.823756503933 1.328794298945 -1.327612207304 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 43 SP 1 bf 123 - 126 3.823756503933 1.328794298945 -1.327612207304 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 3.823756503933 1.328794298945 -1.327612207304 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 4.947500760852 2.358901332711 -2.699734793488 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 4.947500760852 2.358901332711 -2.699734793488 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 47 S 6 bf 135 - 135 2.067645005981 2.560235736853 0.190899903490 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 48 SP 3 bf 136 - 139 2.067645005981 2.560235736853 0.190899903490 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 49 SP 1 bf 140 - 143 2.067645005981 2.560235736853 0.190899903490 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 50 D 1 bf 144 - 149 2.067645005981 2.560235736853 0.190899903490 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 1.766452334056 4.589518061244 0.015408596433 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 1.766452334056 4.589518061244 0.015408596433 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 1.328741606829 1.455994853467 2.710700413328 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 C18 Shell 54 SP 3 bf 153 - 156 1.328741606829 1.455994853467 2.710700413328 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 C18 Shell 55 SP 1 bf 157 - 160 1.328741606829 1.455994853467 2.710700413328 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 1.328741606829 1.455994853467 2.710700413328 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 2.686857348364 2.158533044809 4.146975422271 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 2.686857348364 2.158533044809 4.146975422271 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -0.544712298348 2.192728634003 3.290494847063 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -0.544712298348 2.192728634003 3.290494847063 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 1.328746192691 -1.456006976894 2.710694744150 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 1.328746192691 -1.456006976894 2.710694744150 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 1.328746192691 -1.456006976894 2.710694744150 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 1.328746192691 -1.456006976894 2.710694744150 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -0.544707304442 -2.192747464226 3.290479729254 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 -0.544707304442 -2.192747464226 3.290479729254 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 2.686858543877 -2.158546305768 4.146973532545 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 2.686858543877 -2.158546305768 4.146973532545 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 660.4916522451 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= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481859900 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0094 ********************************************************************** 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 -- -19.17043 -19.17043 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18818 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44293 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01775 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12099 0.12597 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17584 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32789 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47591 0.49325 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54235 0.54442 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63677 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72264 0.74506 0.77136 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80765 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85167 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89601 0.91400 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01482 1.02674 Alpha virt. eigenvalues -- 1.03801 1.09770 1.09868 1.12962 1.18742 Alpha virt. eigenvalues -- 1.18866 1.22328 1.23677 1.28179 1.29234 Alpha virt. eigenvalues -- 1.37841 1.37965 1.42828 1.44448 1.45100 Alpha virt. eigenvalues -- 1.48259 1.50280 1.51873 1.53107 1.62212 Alpha virt. eigenvalues -- 1.64710 1.66557 1.71388 1.73664 1.77198 Alpha virt. eigenvalues -- 1.77558 1.79562 1.85593 1.86278 1.89940 Alpha virt. eigenvalues -- 1.91560 1.93143 1.96922 1.98779 1.99395 Alpha virt. eigenvalues -- 2.00537 2.02755 2.03241 2.05748 2.10420 Alpha virt. eigenvalues -- 2.12864 2.15876 2.16380 2.21804 2.24013 Alpha virt. eigenvalues -- 2.25826 2.27020 2.30436 2.31427 2.32076 Alpha virt. eigenvalues -- 2.38542 2.40983 2.41150 2.44512 2.45769 Alpha virt. eigenvalues -- 2.48408 2.52544 2.54763 2.59562 2.62920 Alpha virt. eigenvalues -- 2.67331 2.69128 2.69857 2.70414 2.73701 Alpha virt. eigenvalues -- 2.75653 2.83401 2.84920 2.85995 2.94539 Alpha virt. eigenvalues -- 3.11853 3.14238 4.01455 4.14537 4.14962 Alpha virt. eigenvalues -- 4.25176 4.27632 4.37383 4.41238 4.46800 Alpha virt. eigenvalues -- 4.51207 4.67792 4.94100 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17043 -19.17043 -10.29325 -10.24124 -10.24071 1 1 C 1S 0.00000 0.00002 0.99307 0.00001 0.00000 2 2S 0.00001 0.00026 0.04855 -0.00060 0.00000 3 2PX 0.00001 0.00017 0.00076 0.00006 0.00000 4 2PY -0.00039 0.00001 0.00000 0.00000 0.00013 5 2PZ -0.00001 -0.00017 -0.00052 -0.00005 0.00000 6 3S -0.00010 -0.00278 -0.01409 0.00255 0.00000 7 3PX -0.00002 -0.00050 -0.00091 0.00117 0.00000 8 3PY 0.00104 -0.00004 0.00000 0.00000 0.00010 9 3PZ 0.00002 0.00047 0.00027 -0.00089 0.00000 10 4XX 0.00000 0.00014 -0.00870 0.00008 0.00000 11 4YY 0.00002 0.00044 -0.00878 -0.00001 0.00000 12 4ZZ 0.00000 0.00011 -0.00871 -0.00004 0.00000 13 4XY -0.00018 0.00001 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00012 0.00003 -0.00022 0.00000 15 4YZ 0.00017 -0.00001 0.00000 0.00000 0.00002 16 2 C 1S -0.00001 0.00000 -0.00014 0.70218 -0.70236 17 2S -0.00012 0.00024 -0.00042 0.03471 -0.03592 18 2PX 0.00020 -0.00016 -0.00001 -0.00033 0.00027 19 2PY -0.00009 0.00012 0.00013 0.00018 0.00017 20 2PZ -0.00014 0.00013 0.00001 0.00059 -0.00072 21 3S 0.00158 -0.00147 0.00097 -0.00795 0.02201 22 3PX -0.00095 0.00046 -0.00065 -0.00011 -0.00052 23 3PY 0.00048 -0.00053 -0.00051 -0.00066 -0.00572 24 3PZ 0.00083 -0.00036 0.00076 -0.00113 0.00434 25 4XX -0.00012 0.00008 0.00006 -0.00636 0.00606 26 4YY -0.00014 0.00000 -0.00004 -0.00638 0.00571 27 4ZZ -0.00007 0.00003 -0.00005 -0.00631 0.00596 28 4XY 0.00005 -0.00008 0.00004 -0.00008 -0.00006 29 4XZ 0.00008 -0.00005 -0.00016 -0.00016 0.00012 30 4YZ -0.00003 0.00007 0.00000 -0.00011 0.00002 31 3 C 1S 0.00001 0.00000 -0.00014 0.70198 0.70256 32 2S 0.00014 0.00023 -0.00042 0.03470 0.03593 33 2PX -0.00021 -0.00014 -0.00001 -0.00033 -0.00027 34 2PY -0.00010 -0.00011 -0.00013 -0.00018 0.00017 35 2PZ 0.00015 0.00012 0.00001 0.00059 0.00072 36 3S -0.00168 -0.00136 0.00097 -0.00795 -0.02201 37 3PX 0.00097 0.00039 -0.00065 -0.00011 0.00052 38 3PY 0.00052 0.00049 0.00051 0.00066 -0.00572 39 3PZ -0.00085 -0.00030 0.00076 -0.00112 -0.00434 40 4XX 0.00012 0.00007 0.00006 -0.00636 -0.00607 41 4YY 0.00014 -0.00001 -0.00004 -0.00638 -0.00572 42 4ZZ 0.00007 0.00003 -0.00005 -0.00631 -0.00596 43 4XY 0.00005 0.00008 -0.00004 0.00008 -0.00006 44 4XZ -0.00008 -0.00005 -0.00016 -0.00016 -0.00012 45 4YZ -0.00004 -0.00007 0.00000 0.00011 0.00002 46 4 H 1S 0.00001 0.00017 -0.00018 -0.00010 0.00000 47 2S 0.00000 0.00011 0.00246 0.00002 0.00000 48 5 H 1S -0.00004 0.00012 0.00006 -0.00022 0.00016 49 2S 0.00002 0.00011 0.00033 0.00145 -0.00017 50 6 H 1S 0.00005 0.00012 0.00006 -0.00022 -0.00016 51 2S -0.00001 0.00012 0.00033 0.00145 0.00017 52 7 H 1S 0.00000 0.00012 -0.00008 -0.00011 0.00000 53 2S 0.00001 0.00022 0.00274 0.00000 0.00000 54 8 O 1S 0.72577 0.67730 -0.00008 -0.00005 -0.00016 55 2S 0.01875 0.01759 -0.00007 -0.00002 -0.00050 56 2PX 0.00015 0.00013 0.00008 -0.00008 -0.00004 57 2PY 0.00064 0.00058 0.00000 0.00003 -0.00003 58 2PZ -0.00011 -0.00008 -0.00006 0.00006 0.00002 59 3S 0.00967 0.00878 0.00167 0.00070 0.00466 60 3PX 0.00036 0.00020 -0.00058 0.00050 0.00092 61 3PY 0.00021 0.00031 -0.00011 -0.00052 0.00056 62 3PZ -0.00011 -0.00009 0.00044 -0.00018 -0.00017 63 4XX -0.00602 -0.00558 -0.00017 -0.00020 -0.00037 64 4YY -0.00605 -0.00568 -0.00050 -0.00007 -0.00044 65 4ZZ -0.00603 -0.00558 -0.00007 -0.00015 -0.00042 66 4XY 0.00002 0.00000 0.00018 -0.00006 -0.00013 67 4XZ 0.00002 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17 H 1S 0.53364 151 2S 0.33920 152 18 C 1S 1.99221 153 2S 0.68102 154 2PX 0.71910 155 2PY 0.68985 156 2PZ 0.69611 157 3S 0.58732 158 3PX 0.33866 159 3PY 0.26389 160 3PZ 0.28328 161 4XX 0.00486 162 4YY -0.00227 163 4ZZ -0.00064 164 4XY 0.00702 165 4XZ 0.00957 166 4YZ 0.00772 167 19 H 1S 0.52593 168 2S 0.33048 169 20 H 1S 0.52756 170 2S 0.32789 171 21 C 1S 1.99221 172 2S 0.68102 173 2PX 0.71910 174 2PY 0.68985 175 2PZ 0.69611 176 3S 0.58732 177 3PX 0.33866 178 3PY 0.26389 179 3PZ 0.28328 180 4XX 0.00486 181 4YY -0.00227 182 4ZZ -0.00064 183 4XY 0.00702 184 4XZ 0.00957 185 4YZ 0.00772 186 22 H 1S 0.52756 187 2S 0.32789 188 23 H 1S 0.52593 189 2S 0.33048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.680547 -0.052125 -0.052125 0.364829 0.005572 0.005572 2 C -0.052125 4.956491 0.452969 0.003054 0.382446 -0.039910 3 C -0.052125 0.452969 4.956490 0.003054 -0.039910 0.382446 4 H 0.364829 0.003054 0.003054 0.610365 0.000111 0.000111 5 H 0.005572 0.382446 -0.039910 0.000111 0.551258 -0.001043 6 H 0.005572 -0.039910 0.382446 0.000111 -0.001043 0.551257 7 H 0.357228 0.005197 0.005197 -0.062045 -0.000368 -0.000368 8 O 0.246435 -0.032244 0.209165 -0.037523 0.002415 -0.037954 9 O 0.246435 0.209164 -0.032244 -0.037523 -0.037954 0.002415 10 C 0.000315 -0.011951 0.159133 -0.000132 0.001796 -0.031329 11 H -0.000094 0.001869 -0.014279 0.000001 -0.000049 -0.001371 12 C -0.000148 -0.033000 -0.034451 0.000013 0.002520 -0.006345 13 H 0.000000 -0.000002 0.001182 0.000000 0.000003 0.000553 14 C -0.000148 -0.034452 -0.033000 0.000013 -0.006345 0.002520 15 H 0.000000 0.001182 -0.000002 0.000000 0.000553 0.000003 16 C 0.000315 0.159134 -0.011951 -0.000132 -0.031330 0.001796 17 H -0.000094 -0.014280 0.001869 0.000001 -0.001371 -0.000049 18 C -0.000420 -0.009654 -0.018636 0.000098 0.001368 0.000292 19 H -0.000022 0.002675 0.000377 -0.000002 -0.000098 0.000006 20 H -0.000779 -0.012454 0.001400 0.000316 0.000687 -0.000069 21 C -0.000420 -0.018636 -0.009653 0.000098 0.000292 0.001368 22 H -0.000779 0.001400 -0.012454 0.000316 -0.000069 0.000687 23 H -0.000022 0.000377 0.002674 -0.000002 0.000006 -0.000098 7 8 9 10 11 12 1 C 0.357228 0.246435 0.246435 0.000315 -0.000094 -0.000148 2 C 0.005197 -0.032244 0.209164 -0.011951 0.001869 -0.033000 3 C 0.005197 0.209165 -0.032244 0.159133 -0.014279 -0.034451 4 H -0.062045 -0.037523 -0.037523 -0.000132 0.000001 0.000013 5 H -0.000368 0.002415 -0.037954 0.001796 -0.000049 0.002520 6 H -0.000368 -0.037954 0.002415 -0.031329 -0.001371 -0.006345 7 H 0.641498 -0.047736 -0.047736 0.000908 0.000011 -0.000070 8 O -0.047736 8.238491 -0.040235 -0.021075 0.001400 0.001072 9 O -0.047736 -0.040235 8.238492 -0.000631 -0.000023 0.000993 10 C 0.000908 -0.021075 -0.000631 5.029742 0.363142 0.511369 11 H 0.000011 0.001400 -0.000023 0.363142 0.610285 -0.041430 12 C -0.000070 0.001072 0.000993 0.511369 -0.041430 4.926700 13 H 0.000000 -0.000032 0.000002 -0.053714 -0.007466 0.368704 14 C -0.000070 0.000993 0.001072 -0.044491 0.007152 0.551164 15 H 0.000000 0.000002 -0.000032 0.006255 -0.000136 -0.050673 16 C 0.000908 -0.000631 -0.021075 -0.023855 0.000206 -0.044490 17 H 0.000011 -0.000023 0.001400 0.000206 -0.000004 0.007152 18 C 0.000555 0.001087 -0.007169 -0.035369 0.005444 -0.030721 19 H 0.000046 -0.000035 0.000097 0.002049 -0.000125 0.002114 20 H -0.001633 -0.000047 0.016357 0.001753 -0.000175 0.000943 21 C 0.000555 -0.007169 0.001087 0.375296 -0.050000 -0.021559 22 H -0.001633 0.016357 -0.000047 -0.034007 -0.000702 0.003918 23 H 0.000046 0.000097 -0.000035 -0.038348 -0.000811 -0.006113 13 14 15 16 17 18 1 C 0.000000 -0.000148 0.000000 0.000315 -0.000094 -0.000420 2 C -0.000002 -0.034452 0.001182 0.159134 -0.014280 -0.009654 3 C 0.001182 -0.033000 -0.000002 -0.011951 0.001869 -0.018636 4 H 0.000000 0.000013 0.000000 -0.000132 0.000001 0.000098 5 H 0.000003 -0.006345 0.000553 -0.031330 -0.001371 0.001368 6 H 0.000553 0.002520 0.000003 0.001796 -0.000049 0.000292 7 H 0.000000 -0.000070 0.000000 0.000908 0.000011 0.000555 8 O -0.000032 0.000993 0.000002 -0.000631 -0.000023 0.001087 9 O 0.000002 0.001072 -0.000032 -0.021075 0.001400 -0.007169 10 C -0.053714 -0.044491 0.006255 -0.023855 0.000206 -0.035369 11 H -0.007466 0.007152 -0.000136 0.000206 -0.000004 0.005444 12 C 0.368704 0.551164 -0.050673 -0.044490 0.007152 -0.030721 13 H 0.622241 -0.050674 -0.007451 0.006255 -0.000136 -0.000188 14 C -0.050674 4.926704 0.368704 0.511367 -0.041430 -0.021559 15 H -0.007451 0.368704 0.622241 -0.053714 -0.007466 0.005456 16 C 0.006255 0.511367 -0.053714 5.029744 0.363142 0.375296 17 H -0.000136 -0.041430 -0.007466 0.363142 0.610284 -0.050000 18 C -0.000188 -0.021559 0.005456 0.375296 -0.050000 5.061505 19 H 0.000006 -0.006113 -0.000043 -0.038348 -0.000811 0.372524 20 H 0.000016 0.003918 -0.000192 -0.034007 -0.000702 0.352022 21 C 0.005456 -0.030721 -0.000188 -0.035368 0.005444 0.339176 22 H -0.000192 0.000943 0.000016 0.001752 -0.000175 -0.030481 23 H -0.000043 0.002114 0.000006 0.002049 -0.000125 -0.032923 19 20 21 22 23 1 C -0.000022 -0.000779 -0.000420 -0.000779 -0.000022 2 C 0.002675 -0.012454 -0.018636 0.001400 0.000377 3 C 0.000377 0.001400 -0.009653 -0.012454 0.002674 4 H -0.000002 0.000316 0.000098 0.000316 -0.000002 5 H -0.000098 0.000687 0.000292 -0.000069 0.000006 6 H 0.000006 -0.000069 0.001368 0.000687 -0.000098 7 H 0.000046 -0.001633 0.000555 -0.001633 0.000046 8 O -0.000035 -0.000047 -0.007169 0.016357 0.000097 9 O 0.000097 0.016357 0.001087 -0.000047 -0.000035 10 C 0.002049 0.001753 0.375296 -0.034007 -0.038348 11 H -0.000125 -0.000175 -0.050000 -0.000702 -0.000811 12 C 0.002114 0.000943 -0.021559 0.003918 -0.006113 13 H 0.000006 0.000016 0.005456 -0.000192 -0.000043 14 C -0.006113 0.003918 -0.030721 0.000943 0.002114 15 H -0.000043 -0.000192 -0.000188 0.000016 0.000006 16 C -0.038348 -0.034007 -0.035368 0.001752 0.002049 17 H -0.000811 -0.000702 0.005444 -0.000175 -0.000125 18 C 0.372524 0.352022 0.339176 -0.030481 -0.032923 19 H 0.604326 -0.040774 -0.032922 0.004663 -0.013179 20 H -0.040774 0.608710 -0.030481 -0.014024 0.004663 21 C -0.032922 -0.030481 5.061505 0.352022 0.372524 22 H 0.004663 -0.014024 0.352022 0.608710 -0.040775 23 H -0.013179 0.004663 0.372524 -0.040775 0.604327 Mulliken charges: 1 1 C 0.199926 2 C 0.082750 3 C 0.082750 4 H 0.154982 5 H 0.169510 6 H 0.169510 7 H 0.149495 8 O -0.492809 9 O -0.492809 10 C -0.157061 11 H 0.127154 12 C -0.107662 13 H 0.115478 14 C -0.107662 15 H 0.115478 16 C -0.157061 17 H 0.127154 18 C -0.277705 19 H 0.143588 20 H 0.144554 21 C -0.277705 22 H 0.144554 23 H 0.143588 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.504403 2 C 0.252260 3 C 0.252260 8 O -0.492809 9 O -0.492809 10 C -0.029906 12 C 0.007817 14 C 0.007816 16 C -0.029906 18 C 0.010438 21 C 0.010437 Electronic spatial extent (au): = 1390.8469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3102 Y= 0.0000 Z= -0.2098 Tot= 0.3745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8582 YY= -66.1587 ZZ= -61.7282 XY= 0.0000 XZ= -2.6011 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2765 YY= -1.5770 ZZ= 2.8535 XY= 0.0000 XZ= -2.6011 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8790 YYY= 0.0001 ZZZ= -2.9506 XYY= 5.2690 XXY= -0.0001 XXZ= 1.4964 XZZ= -3.9427 YZZ= 0.0000 YYZ= -5.0906 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5949 YYYY= -454.7192 ZZZZ= -407.1514 XXXY= 0.0001 XXXZ= -19.5298 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.3719 ZZZY= 0.0001 XXYY= -253.5498 XXZZ= -216.4322 YYZZ= -137.9512 XXYZ= 0.0000 YYXZ= -3.5034 ZZXY= 0.0000 N-N= 6.604916522451D+02 E-N=-2.486037244911D+03 KE= 4.958094670339D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170434 29.026807 2 O -19.170430 29.026992 3 O -10.293254 15.889667 4 O -10.241240 15.882510 5 O -10.240713 15.893946 6 O -10.188199 15.891620 7 O -10.188175 15.884866 8 O -10.180508 15.882655 9 O -10.180311 15.889292 10 O -10.166794 15.876189 11 O -10.166281 15.886106 12 O -1.088071 2.283556 13 O -0.999382 2.767634 14 O -0.835083 1.394708 15 O -0.760559 1.677532 16 O -0.734136 1.497486 17 O -0.732313 1.513679 18 O -0.641315 1.900751 19 O -0.612376 1.610845 20 O -0.599429 1.542405 21 O -0.587122 1.401538 22 O -0.527543 1.247141 23 O -0.511451 1.103895 24 O -0.493561 1.049554 25 O -0.470952 1.359543 26 O -0.443155 1.027669 27 O -0.442928 1.608622 28 O -0.434991 1.690131 29 O -0.406475 1.392589 30 O -0.399566 1.219053 31 O -0.388388 1.811948 32 O -0.385878 1.223205 33 O -0.372177 1.422839 34 O -0.355790 1.385024 35 O -0.347156 2.473932 36 O -0.324461 1.482231 37 O -0.317521 1.405704 38 O -0.313654 1.774069 39 O -0.279437 1.502706 40 O -0.202593 1.352085 41 O -0.183880 1.752010 42 V 0.000731 1.510763 43 V 0.017748 1.637697 44 V 0.080534 0.954768 45 V 0.107048 1.041248 46 V 0.113917 1.991221 47 V 0.120986 0.961822 48 V 0.125972 1.514198 49 V 0.132781 1.334280 50 V 0.144512 1.274011 51 V 0.146386 1.254235 52 V 0.164472 1.925071 53 V 0.168395 1.646636 54 V 0.175844 1.299164 55 V 0.191582 1.262885 56 V 0.192288 1.997607 57 V 0.203077 1.233101 58 V 0.228769 1.228856 59 V 0.235372 1.167257 60 V 0.242939 1.427161 61 V 0.252971 1.464722 62 V 0.309582 1.689254 63 V 0.313849 1.508019 64 V 0.327890 1.919301 65 V 0.358489 2.545206 66 V 0.437473 1.981461 67 V 0.471550 1.808778 68 V 0.475912 1.813615 69 V 0.493246 1.677265 70 V 0.513319 2.067479 71 V 0.522678 1.954703 72 V 0.542353 2.476003 73 V 0.544418 1.920814 74 V 0.552829 1.951768 75 V 0.561825 2.277047 76 V 0.574673 2.142344 77 V 0.605497 2.269687 78 V 0.618993 1.980535 79 V 0.636774 1.989858 80 V 0.646223 2.490641 81 V 0.677816 2.473508 82 V 0.688272 2.500657 83 V 0.708620 2.479218 84 V 0.722638 2.480995 85 V 0.745059 2.569231 86 V 0.771355 2.526666 87 V 0.778572 2.228512 88 V 0.801057 2.668554 89 V 0.807654 2.458875 90 V 0.816149 2.575256 91 V 0.834044 2.514408 92 V 0.850861 2.703798 93 V 0.851668 2.261029 94 V 0.856990 2.778659 95 V 0.881761 2.806132 96 V 0.882715 2.627004 97 V 0.888650 2.727619 98 V 0.893907 2.460822 99 V 0.896014 2.577731 100 V 0.914003 2.683321 101 V 0.924715 2.584026 102 V 0.941922 2.582430 103 V 0.952606 2.695571 104 V 1.007923 2.239705 105 V 1.014822 2.432067 106 V 1.026738 2.835745 107 V 1.038011 2.336690 108 V 1.097701 3.176117 109 V 1.098684 2.941538 110 V 1.129618 2.461307 111 V 1.187417 2.701346 112 V 1.188658 3.037368 113 V 1.223282 2.411654 114 V 1.236775 2.496419 115 V 1.281794 2.619745 116 V 1.292343 2.575681 117 V 1.378409 2.658459 118 V 1.379648 2.833258 119 V 1.428282 2.612370 120 V 1.444481 2.590141 121 V 1.450998 2.632998 122 V 1.482593 2.611939 123 V 1.502798 2.854291 124 V 1.518730 2.815049 125 V 1.531067 2.760490 126 V 1.622116 2.793475 127 V 1.647103 2.765029 128 V 1.665566 2.877731 129 V 1.713884 2.911176 130 V 1.736640 2.905677 131 V 1.771980 2.929488 132 V 1.775581 3.074897 133 V 1.795623 3.099250 134 V 1.855934 3.224037 135 V 1.862781 3.107641 136 V 1.899401 3.317364 137 V 1.915605 3.229687 138 V 1.931433 3.860308 139 V 1.969222 3.391388 140 V 1.987792 3.402579 141 V 1.993948 3.617263 142 V 2.005369 3.415493 143 V 2.027547 3.666200 144 V 2.032408 3.533178 145 V 2.057482 3.452218 146 V 2.104198 3.470984 147 V 2.128637 3.540909 148 V 2.158756 3.709492 149 V 2.163799 3.695912 150 V 2.218040 3.479225 151 V 2.240131 3.498000 152 V 2.258265 3.596303 153 V 2.270198 3.522946 154 V 2.304358 3.965376 155 V 2.314271 3.629652 156 V 2.320755 3.612406 157 V 2.385423 3.744550 158 V 2.409832 3.825989 159 V 2.411500 3.714469 160 V 2.445120 3.898516 161 V 2.457689 3.856373 162 V 2.484084 3.901025 163 V 2.525438 3.951433 164 V 2.547631 4.030076 165 V 2.595622 4.300136 166 V 2.629204 4.423012 167 V 2.673310 4.227667 168 V 2.691277 4.250896 169 V 2.698565 4.367724 170 V 2.704139 4.335426 171 V 2.737012 4.261352 172 V 2.756534 4.301618 173 V 2.834010 4.415764 174 V 2.849195 4.641355 175 V 2.859954 4.635447 176 V 2.945394 4.770588 177 V 3.118526 4.888270 178 V 3.142385 4.867321 179 V 4.014549 10.856278 180 V 4.145375 10.684769 181 V 4.149622 10.153381 182 V 4.251755 10.325601 183 V 4.276319 10.302869 184 V 4.373832 10.564951 185 V 4.412379 10.414665 186 V 4.467996 10.422237 187 V 4.512071 10.458678 188 V 4.677918 10.784284 189 V 4.941002 11.865055 Total kinetic energy from orbitals= 4.958094670339D+02 1|1| IMPERIAL COLLEGE-CHWS-279|SP|RB3LYP|6-31G(d)|C9H12O2|SB6014|09-No v-2017|0||# b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine p op=full gfprint||EX2_IRCTSENERGY_EXO||0,1|C,0,-1.46017697,1.6371681,0. |C,0,0.27293603,2.3376031,-1.355326|C,0,0.27293603,0.9367441,-1.355331 |H,0,-2.50212197,1.6371681,-0.346948|H,0,0.53316003,3.0537431,-2.11141 5|H,0,0.53316503,0.2206081,-2.111421|H,0,-1.31723997,1.6371641,1.08821 9|O,0,-0.79616497,0.4721441,-0.557842|O,0,-0.79616697,2.8021971,-0.557 834|C,0,1.99532603,0.2823531,-0.258074|H,0,1.83594203,-0.7914959,-0.35 0948|C,0,2.92461503,0.9340101,-1.061635|H,0,3.51927603,0.3889071,-1.78 7734|C,0,2.92461103,2.3403381,-1.061633|H,0,3.51927103,2.8854471,-1.78 7729|C,0,1.99531703,2.9919891,-0.258071|H,0,1.83593303,4.0658391,-0.35 0937|C,0,1.60430603,2.4076501,1.07535|H,0,2.32299003,2.7794171,1.83539 4|H,0,0.61291703,2.7975131,1.382164|C,0,1.60430803,0.8666851,1.075347| H,0,0.61291903,0.4768191,1.382156|H,0,2.32299003,0.4949171,1.835393||V ersion=EM64W-G09RevD.01|State=1-A|HF=-500.4818599|RMSD=3.202e-009|Dipo le=-0.1220531,-0.0000011,-0.0825288|Quadrupole=-0.949058,-1.1724591,2. 1215171,0.0000079,-1.9338769,-0.0000089|PG=C01 [X(C9H12O2)]||@ THE MORE PROGRESS PHYSICAL SCIENCES MAKE, THE MORE THEY TEND TO ENTER THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 1 minutes 33.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 09 14:49:41 2017.