Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6680. 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\endo_molecule\endo_m olecule_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 -2.08271 0.77902 -0.70722 C -1.10275 1.36636 0.28717 C -1.10291 -1.36643 0.28674 C -2.08277 -0.77864 -0.70749 H -3.08773 1.14007 -0.44881 H -1.88281 1.17212 -1.71311 H -3.08784 -1.13969 -0.44924 H -1.88286 -1.17141 -1.71351 C -0.81356 0.70547 1.46686 H -0.37023 1.24494 2.30003 C -0.81367 -0.70596 1.46665 H -0.37042 -1.24575 2.29965 H -0.96417 -2.44538 0.23797 H -0.96384 2.4453 0.23876 C 0.75577 -0.69164 -0.88998 H 0.45059 -1.34612 -1.69493 C 0.75579 0.69176 -0.88988 H 0.45058 1.34633 -1.69475 C 2.58747 -0.00003 0.20751 H 2.85578 -0.00006 1.26766 H 3.49459 -0.00004 -0.42264 O 1.79718 1.14406 -0.08304 O 1.79712 -1.14404 -0.08312 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.082710 0.779021 -0.707219 2 6 0 -1.102747 1.366358 0.287169 3 6 0 -1.102912 -1.366426 0.286740 4 6 0 -2.082775 -0.778639 -0.707487 5 1 0 -3.087730 1.140068 -0.448810 6 1 0 -1.882805 1.172119 -1.713111 7 1 0 -3.087836 -1.139686 -0.449241 8 1 0 -1.882864 -1.171414 -1.713505 9 6 0 -0.813562 0.705471 1.466859 10 1 0 -0.370234 1.244938 2.300030 11 6 0 -0.813666 -0.705961 1.466648 12 1 0 -0.370415 -1.245747 2.299652 13 1 0 -0.964169 -2.445376 0.237970 14 1 0 -0.963835 2.445303 0.238760 15 6 0 0.755772 -0.691643 -0.889975 16 1 0 0.450586 -1.346119 -1.694931 17 6 0 0.755789 0.691764 -0.889875 18 1 0 0.450581 1.346333 -1.694749 19 6 0 2.587465 -0.000032 0.207511 20 1 0 2.855775 -0.000063 1.267655 21 1 0 3.494594 -0.000037 -0.422644 22 8 0 1.797180 1.144059 -0.083040 23 8 0 1.797124 -1.144035 -0.083122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514629 0.000000 3 C 2.559473 2.732784 0.000000 4 C 1.557660 2.559455 1.514633 0.000000 5 H 1.098724 2.129091 3.280709 2.181349 0.000000 6 H 1.098320 2.155769 3.324432 2.203798 1.746805 7 H 2.181345 3.280722 2.129085 1.098724 2.279754 8 H 2.203803 3.324390 2.155768 1.098321 2.897258 9 C 2.518484 1.382776 2.401908 2.922544 3.005079 10 H 3.491876 2.145443 3.377777 4.009092 3.866769 11 C 2.922557 2.401925 1.382773 2.518488 3.499738 12 H 4.009104 3.377794 2.145444 3.491884 4.542021 13 H 3.541363 3.814570 1.088927 2.218824 4.223338 14 H 2.218841 1.088927 3.814567 3.541357 2.585985 15 C 3.202067 3.012495 2.301021 2.845737 4.280456 16 H 3.450997 3.701229 2.518092 2.777588 4.500403 17 C 2.845708 2.301014 3.012530 3.201999 3.894631 18 H 2.777521 2.518179 3.701176 3.450809 3.756934 19 C 4.822260 3.935865 3.936012 4.822302 5.825669 20 H 5.375475 4.300971 4.301203 5.375560 6.290580 21 H 5.638638 4.848341 4.848433 5.638652 6.680383 22 O 3.946695 2.931902 3.853545 4.375015 4.898586 23 O 4.375015 3.853367 2.931973 3.946766 5.404873 6 7 8 9 10 6 H 0.000000 7 H 2.897224 0.000000 8 H 2.343533 1.746805 0.000000 9 C 3.387219 3.499767 3.844583 0.000000 10 H 4.289344 4.542057 4.922933 1.087078 0.000000 11 C 3.844621 3.005095 3.387212 1.411432 2.167294 12 H 4.922973 3.866787 4.289342 2.167297 2.490685 13 H 4.211517 2.585932 2.505042 3.385364 4.268872 14 H 2.505056 4.223372 4.211484 2.134906 2.458063 15 C 3.333654 3.894652 2.805491 3.157436 3.897995 16 H 3.433157 3.756965 2.340055 3.975425 4.831877 17 C 2.805466 4.280400 3.333510 2.831474 3.427743 18 H 2.339953 4.500219 3.432837 3.464755 4.079495 19 C 5.004602 5.825734 5.004626 3.694682 3.831001 20 H 5.719538 6.290706 5.719622 3.741857 3.608734 21 H 5.652935 6.680411 5.652920 4.756908 4.888743 22 O 4.024948 5.404903 4.643550 3.067657 3.222869 23 O 4.643631 4.898663 4.025073 3.555108 4.010492 11 12 13 14 15 11 C 0.000000 12 H 1.087077 0.000000 13 H 2.134916 2.458086 0.000000 14 H 3.385369 4.268873 4.890679 0.000000 15 C 2.831433 3.427689 2.702968 3.751203 0.000000 16 H 3.464638 4.079315 2.635527 4.484933 1.081403 17 C 3.157535 3.898123 3.751258 2.702929 1.383407 18 H 3.975508 4.831993 4.484861 2.635672 2.212272 19 C 3.694787 3.831177 4.312162 4.311887 2.244527 20 H 3.742016 3.609023 4.650998 4.650576 3.089282 21 H 4.756980 4.888863 5.128027 5.127839 2.863191 22 O 3.555365 4.010843 4.540059 3.069201 2.259530 23 O 3.067559 3.222760 3.069418 4.539807 1.392869 16 17 18 19 20 16 H 0.000000 17 C 2.212291 0.000000 18 H 2.692452 1.081404 0.000000 19 C 3.161880 2.244521 3.161893 0.000000 20 H 4.046445 3.089256 4.046428 1.093570 0.000000 21 H 3.563234 2.863206 3.563282 1.104526 1.806987 22 O 3.257682 1.392856 2.109941 1.420533 2.062526 23 O 2.109960 2.259510 3.257676 1.420510 2.062526 21 22 23 21 H 0.000000 22 O 2.074970 0.000000 23 O 2.074948 2.288094 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 2.082710 -0.779021 -0.707219 2 6 0 1.102747 -1.366358 0.287169 3 6 0 1.102912 1.366426 0.286740 4 6 0 2.082775 0.778639 -0.707487 5 1 0 3.087730 -1.140069 -0.448810 6 1 0 1.882805 -1.172119 -1.713111 7 1 0 3.087836 1.139685 -0.449241 8 1 0 1.882864 1.171414 -1.713505 9 6 0 0.813562 -0.705471 1.466859 10 1 0 0.370234 -1.244938 2.300030 11 6 0 0.813666 0.705961 1.466648 12 1 0 0.370415 1.245747 2.299652 13 1 0 0.964169 2.445376 0.237970 14 1 0 0.963835 -2.445303 0.238760 15 6 0 -0.755772 0.691643 -0.889975 16 1 0 -0.450586 1.346119 -1.694931 17 6 0 -0.755789 -0.691764 -0.889875 18 1 0 -0.450581 -1.346333 -1.694749 19 6 0 -2.587465 0.000032 0.207511 20 1 0 -2.855775 0.000063 1.267655 21 1 0 -3.494594 0.000037 -0.422644 22 8 0 -1.797180 -1.144059 -0.083040 23 8 0 -1.797124 1.144035 -0.083122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534268 0.9990749 0.9274477 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.935751380791 -1.472137198442 -1.336450364246 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 3.935751380791 -1.472137198442 -1.336450364246 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 3.935751380791 -1.472137198442 -1.336450364246 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.935751380791 -1.472137198442 -1.336450364246 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.083889520331 -2.582042992345 0.542670625582 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 2.083889520331 -2.582042992345 0.542670625582 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 2.083889520331 -2.582042992345 0.542670625582 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.083889520331 -2.582042992345 0.542670625582 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.084202116587 2.582170347939 0.541859933071 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 2.084202116587 2.582170347939 0.541859933071 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 2.084202116587 2.582170347939 0.541859933071 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.084202116587 2.582170347939 0.541859933071 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.935874664105 1.471413609690 -1.336956810850 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 3.935874664105 1.471413609690 -1.336956810850 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 3.935874664105 1.471413609690 -1.336956810850 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.935874664105 1.471413609690 -1.336956810850 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.834963834300 -2.154417440607 -0.848128123973 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 5.834963834300 -2.154417440607 -0.848128123973 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 3.557985564351 -2.214984703933 -3.237310763507 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 3.557985564351 -2.214984703933 -3.237310763507 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 5.835164805512 2.153693269713 -0.848942595936 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 5.835164805512 2.153693269713 -0.848942595936 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 3.558097736906 2.213650849430 -3.238055315603 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 3.558097736906 2.213650849430 -3.238055315603 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.537409259992 -1.333147473809 2.771961647286 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 1.537409259992 -1.333147473809 2.771961647286 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 1.537409259992 -1.333147473809 2.771961647286 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.537409259992 -1.333147473809 2.771961647286 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 0.699640596717 -2.352592233146 4.346426659148 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 0.699640596717 -2.352592233146 4.346426659148 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 1.537606200276 1.334072461352 2.771562915072 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 1.537606200276 1.334072461352 2.771562915072 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 1.537606200276 1.334072461352 2.771562915072 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 1.537606200276 1.334072461352 2.771562915072 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.699983358477 2.354120300088 4.345712342670 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 0.699983358477 2.354120300088 4.345712342670 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.822016156208 4.621090399198 0.449697989570 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 1.822016156208 4.621090399198 0.449697989570 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.821383571285 -4.620953514561 0.451190873215 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.821383571285 -4.620953514561 0.451190873215 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.428201806414 1.307015817107 -1.681809153388 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 C15 Shell 42 SP 3 bf 108 - 111 -1.428201806414 1.307015817107 -1.681809153388 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 C15 Shell 43 SP 1 bf 112 - 115 -1.428201806414 1.307015817107 -1.681809153388 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.428201806414 1.307015817107 -1.681809153388 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -0.851483657280 2.543796129269 -3.202955542411 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 -0.851483657280 2.543796129269 -3.202955542411 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -1.428234332408 -1.307244543205 -1.681620180774 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 -1.428234332408 -1.307244543205 -1.681620180774 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 -1.428234332408 -1.307244543205 -1.681620180774 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -1.428234332408 -1.307244543205 -1.681620180774 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.851474988413 -2.544200776673 -3.202611612254 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 -0.851474988413 -2.544200776673 -3.202611612254 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 -4.889600136236 0.000060967095 0.392138821289 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 -4.889600136236 0.000060967095 0.392138821289 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 -4.889600136236 0.000060967095 0.392138821289 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 -4.889600136236 0.000060967095 0.392138821289 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -5.396632554941 0.000119626310 2.395520642711 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 -5.396632554941 0.000119626310 2.395520642711 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.603825513433 0.000070678440 -0.798681549980 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 -6.603825513433 0.000070678440 -0.798681549980 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.396178250650 -2.161957922880 -0.156922996347 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 -3.396178250650 -2.161957922880 -0.156922996347 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 -3.396178250650 -2.161957922880 -0.156922996347 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.396178250650 -2.161957922880 -0.156922996347 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.396071763329 2.161913103403 -0.157077953890 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 -3.396071763329 2.161913103403 -0.157077953890 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 -3.396071763329 2.161913103403 -0.157077953890 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.396071763329 2.161913103403 -0.157077953890 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 649.1483096086 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= 1.09D-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) = -500.490586538 A.U. after 15 cycles NFock= 15 Conv=0.40D-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 -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12043 1.12968 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56388 1.58414 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67985 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85800 1.87089 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18122 2.18372 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27823 2.27963 2.31629 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55040 2.59078 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76758 2.80346 2.88868 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01187 4.12433 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00005 2 2S -0.00010 0.00009 -0.00005 -0.00009 -0.00007 3 2PX 0.00002 0.00000 0.00004 0.00013 0.00014 4 2PY 0.00000 0.00002 -0.00004 -0.00003 0.00001 5 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 6 3S 0.00073 -0.00062 0.00003 0.00021 -0.00052 7 3PX -0.00039 0.00027 -0.00022 -0.00031 -0.00031 8 3PY 0.00016 0.00004 0.00017 -0.00004 -0.00019 9 3PZ 0.00011 -0.00014 0.00006 -0.00029 -0.00052 10 4XX -0.00001 0.00000 -0.00002 -0.00005 -0.00006 11 4YY -0.00001 0.00002 -0.00003 -0.00005 -0.00005 12 4ZZ -0.00001 0.00001 -0.00002 -0.00003 -0.00003 13 4XY 0.00000 -0.00001 0.00000 0.00003 -0.00001 14 4XZ -0.00002 0.00002 -0.00002 0.00002 0.00001 15 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 16 2 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 17 2S 0.00008 -0.00011 0.00008 -0.00040 -0.00093 18 2PX 0.00002 -0.00005 -0.00004 0.00006 0.00005 19 2PY -0.00001 -0.00001 0.00004 -0.00007 -0.00013 20 2PZ -0.00001 0.00003 0.00002 -0.00002 -0.00005 21 3S -0.00076 0.00070 -0.00054 0.00143 0.00418 22 3PX -0.00001 0.00015 0.00018 -0.00077 -0.00116 23 3PY -0.00033 0.00027 -0.00038 0.00028 0.00133 24 3PZ 0.00010 -0.00030 -0.00029 -0.00005 0.00027 25 4XX -0.00003 0.00002 0.00004 -0.00002 -0.00012 26 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 28 4XY 0.00000 0.00001 0.00002 -0.00008 -0.00014 29 4XZ 0.00001 -0.00001 0.00002 0.00008 0.00009 30 4YZ 0.00001 -0.00002 -0.00002 0.00000 -0.00001 31 3 C 1S -0.00001 -0.00001 0.00003 -0.00009 0.00025 32 2S -0.00012 -0.00007 0.00008 -0.00040 0.00093 33 2PX -0.00003 -0.00004 -0.00004 0.00006 -0.00005 34 2PY 0.00000 0.00001 -0.00004 0.00007 -0.00013 35 2PZ 0.00002 0.00002 0.00002 -0.00002 0.00005 36 3S 0.00096 0.00040 -0.00054 0.00143 -0.00418 37 3PX 0.00006 0.00013 0.00018 -0.00077 0.00116 38 3PY -0.00040 -0.00014 0.00038 -0.00028 0.00133 39 3PZ -0.00020 -0.00025 -0.00029 -0.00005 -0.00027 40 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY -0.00001 -0.00001 -0.00002 0.00008 -0.00014 44 4XZ -0.00001 0.00000 0.00002 0.00008 -0.00009 45 4YZ 0.00001 0.00002 0.00002 0.00000 -0.00001 46 4 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 47 2S 0.00012 0.00005 -0.00005 -0.00009 0.00007 48 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 49 2PY 0.00000 -0.00002 0.00004 0.00003 0.00001 50 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 51 3S -0.00090 -0.00033 0.00003 0.00021 0.00052 52 3PX 0.00046 0.00012 -0.00022 -0.00031 0.00031 53 3PY 0.00014 -0.00010 -0.00017 0.00004 -0.00019 54 3PZ -0.00015 -0.00009 0.00006 -0.00029 0.00052 55 4XX 0.00001 0.00000 -0.00002 -0.00005 0.00006 56 4YY 0.00002 0.00002 -0.00003 -0.00005 0.00004 57 4ZZ 0.00002 0.00001 -0.00002 -0.00003 0.00003 58 4XY 0.00000 0.00001 0.00000 -0.00003 -0.00001 59 4XZ 0.00002 0.00002 -0.00002 0.00002 -0.00001 60 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 61 5 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 62 2S 0.00009 -0.00004 0.00011 0.00031 0.00036 63 6 H 1S -0.00005 0.00004 -0.00002 -0.00003 -0.00004 64 2S 0.00002 -0.00001 0.00007 -0.00036 -0.00027 65 7 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 66 2S -0.00010 0.00000 0.00011 0.00031 -0.00036 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0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00054 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00043 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 0.50274 177 2PX 0.00000 0.61893 178 2PY 0.00000 0.00000 0.66750 179 2PZ 0.00000 0.00000 0.00000 0.74388 180 3S 0.45391 0.00000 0.00000 0.00000 0.76068 181 3PX 0.00000 0.18662 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21362 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.24767 0.00000 184 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 185 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 186 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00755 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 0.23556 182 3PY 0.00000 0.27450 183 3PZ 0.00000 0.00000 0.33562 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 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 0.00115 187 4XY 0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99218 2 2S 0.68146 3 2PX 0.70886 4 2PY 0.68425 5 2PZ 0.71024 6 3S 0.58576 7 3PX 0.31162 8 3PY 0.27243 9 3PZ 0.30474 10 4XX 0.00442 11 4YY -0.00230 12 4ZZ 0.00462 13 4XY 0.00713 14 4XZ 0.00536 15 4YZ 0.00752 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60227 19 2PY 0.72575 20 2PZ 0.69715 21 3S 0.58678 22 3PX 0.33969 23 3PY 0.24543 24 3PZ 0.24618 25 4XX -0.01606 26 4YY 0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60225 34 2PY 0.72573 35 2PZ 0.69719 36 3S 0.58679 37 3PX 0.33971 38 3PY 0.24542 39 3PZ 0.24618 40 4XX -0.01606 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99218 47 2S 0.68146 48 2PX 0.70886 49 2PY 0.68425 50 2PZ 0.71024 51 3S 0.58576 52 3PX 0.31162 53 3PY 0.27241 54 3PZ 0.30476 55 4XX 0.00442 56 4YY -0.00230 57 4ZZ 0.00462 58 4XY 0.00713 59 4XZ 0.00535 60 4YZ 0.00752 61 5 H 1S 0.52925 62 2S 0.32172 63 6 H 1S 0.53342 64 2S 0.33924 65 7 H 1S 0.52925 66 2S 0.32172 67 8 H 1S 0.53342 68 2S 0.33924 69 9 C 1S 1.99196 70 2S 0.70788 71 2PX 0.60696 72 2PY 0.74878 73 2PZ 0.72128 74 3S 0.49775 75 3PX 0.40281 76 3PY 0.20001 77 3PZ 0.21534 78 4XX -0.01975 79 4YY 0.00166 80 4ZZ 0.00313 81 4XY 0.00646 82 4XZ 0.00532 83 4YZ 0.01200 84 10 H 1S 0.53326 85 2S 0.34345 86 11 C 1S 1.99196 87 2S 0.70788 88 2PX 0.60696 89 2PY 0.74878 90 2PZ 0.72129 91 3S 0.49775 92 3PX 0.40281 93 3PY 0.20003 94 3PZ 0.21532 95 4XX -0.01975 96 4YY 0.00166 97 4ZZ 0.00312 98 4XY 0.00646 99 4XZ 0.00532 100 4YZ 0.01200 101 12 H 1S 0.53326 102 2S 0.34344 103 13 H 1S 0.53316 104 2S 0.34212 105 14 H 1S 0.53316 106 2S 0.34211 107 15 C 1S 1.99220 108 2S 0.70368 109 2PX 0.60644 110 2PY 0.75456 111 2PZ 0.64392 112 3S 0.48907 113 3PX 0.27374 114 3PY 0.17607 115 3PZ 0.24779 116 4XX -0.00674 117 4YY 0.00492 118 4ZZ -0.00147 119 4XY 0.01211 120 4XZ 0.01183 121 4YZ 0.01347 122 16 H 1S 0.52886 123 2S 0.31107 124 17 C 1S 1.99220 125 2S 0.70368 126 2PX 0.60644 127 2PY 0.75458 128 2PZ 0.64391 129 3S 0.48907 130 3PX 0.27372 131 3PY 0.17607 132 3PZ 0.24780 133 4XX -0.00674 134 4YY 0.00492 135 4ZZ -0.00147 136 4XY 0.01211 137 4XZ 0.01183 138 4YZ 0.01347 139 18 H 1S 0.52886 140 2S 0.31107 141 19 C 1S 1.99194 142 2S 0.71161 143 2PX 0.67632 144 2PY 0.53364 145 2PZ 0.77482 146 3S 0.44897 147 3PX 0.18880 148 3PY 0.10122 149 3PZ 0.28845 150 4XX 0.00762 151 4YY 0.00402 152 4ZZ 0.01050 153 4XY 0.02513 154 4XZ 0.01633 155 4YZ 0.01270 156 20 H 1S 0.54104 157 2S 0.30638 158 21 H 1S 0.54065 159 2S 0.33334 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 0.90462 163 2PY 0.96623 164 2PZ 1.04403 165 3S 1.01131 166 3PX 0.48632 167 3PY 0.56109 168 3PZ 0.60067 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00583 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90462 178 2PY 0.96625 179 2PZ 1.04402 180 3S 1.01130 181 3PX 0.48633 182 3PY 0.56110 183 3PZ 0.60065 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075078 0.371238 -0.035091 0.329150 0.368640 0.356913 2 C 0.371238 4.996745 -0.023076 -0.035091 -0.034290 -0.037708 3 C -0.035091 -0.023076 4.996753 0.371239 0.002205 0.001629 4 C 0.329150 -0.035091 0.371239 5.075082 -0.035154 -0.028745 5 H 0.368640 -0.034290 0.002205 -0.035154 0.601477 -0.043450 6 H 0.356913 -0.037708 0.001629 -0.028745 -0.043450 0.625245 7 H -0.035154 0.002205 -0.034290 0.368642 -0.010679 0.004711 8 H -0.028744 0.001629 -0.037709 0.356910 0.004711 -0.011487 9 C -0.024796 0.567555 -0.040452 -0.030118 -0.005806 0.003490 10 H 0.005622 -0.049076 0.005863 -0.000116 -0.000064 -0.000185 11 C -0.030116 -0.040452 0.567554 -0.024795 0.001827 0.000899 12 H -0.000116 0.005863 -0.049076 0.005622 -0.000002 0.000016 13 H 0.005215 0.000197 0.361727 -0.053192 -0.000109 -0.000165 14 H -0.053190 0.361729 0.000197 0.005215 -0.000542 -0.001211 15 C -0.008677 -0.005099 0.108689 -0.016331 0.000388 0.000464 16 H 0.000177 0.001567 -0.025388 -0.002066 0.000014 -0.000511 17 C -0.016333 0.108685 -0.005099 -0.008677 0.002107 -0.005289 18 H -0.002065 -0.025385 0.001566 0.000177 -0.000275 0.007913 19 C 0.000003 0.001062 0.001062 0.000003 0.000000 -0.000011 20 H -0.000003 0.000223 0.000223 -0.000003 0.000000 -0.000001 21 H 0.000003 -0.000104 -0.000104 0.000003 0.000000 0.000001 22 O 0.000367 -0.020448 -0.000063 0.000172 -0.000024 0.000142 23 O 0.000172 -0.000063 -0.020445 0.000367 -0.000001 -0.000004 7 8 9 10 11 12 1 C -0.035154 -0.028744 -0.024796 0.005622 -0.030116 -0.000116 2 C 0.002205 0.001629 0.567555 -0.049076 -0.040452 0.005863 3 C -0.034290 -0.037709 -0.040452 0.005863 0.567554 -0.049076 4 C 0.368642 0.356910 -0.030118 -0.000116 -0.024795 0.005622 5 H -0.010679 0.004711 -0.005806 -0.000064 0.001827 -0.000002 6 H 0.004711 -0.011487 0.003490 -0.000185 0.000899 0.000016 7 H 0.601473 -0.043449 0.001827 -0.000002 -0.005806 -0.000064 8 H -0.043449 0.625248 0.000899 0.000016 0.003489 -0.000185 9 C 0.001827 0.000899 4.863745 0.366954 0.513846 -0.050070 10 H -0.000002 0.000016 0.366954 0.612035 -0.050071 -0.007056 11 C -0.005806 0.003489 0.513846 -0.050071 4.863731 0.366954 12 H -0.000064 -0.000185 -0.050070 -0.007056 0.366954 0.612032 13 H -0.000542 -0.001211 0.007059 -0.000146 -0.038390 -0.007911 14 H -0.000109 -0.000165 -0.038391 -0.007911 0.007059 -0.000146 15 C 0.002106 -0.005288 -0.027141 0.000247 -0.014280 0.000046 16 H -0.000275 0.007912 0.001155 0.000012 -0.000242 -0.000105 17 C 0.000388 0.000464 -0.014277 0.000046 -0.027137 0.000247 18 H 0.000014 -0.000511 -0.000241 -0.000105 0.001155 0.000012 19 C 0.000000 -0.000011 0.002094 0.000109 0.002093 0.000109 20 H 0.000000 -0.000001 -0.000027 0.000088 -0.000027 0.000088 21 H 0.000000 0.000001 0.000173 0.000002 0.000173 0.000002 22 O -0.000001 -0.000004 0.001623 0.000455 0.002494 -0.000013 23 O -0.000024 0.000142 0.002496 -0.000013 0.001625 0.000455 13 14 15 16 17 18 1 C 0.005215 -0.053190 -0.008677 0.000177 -0.016333 -0.002065 2 C 0.000197 0.361729 -0.005099 0.001567 0.108685 -0.025385 3 C 0.361727 0.000197 0.108689 -0.025388 -0.005099 0.001566 4 C -0.053192 0.005215 -0.016331 -0.002066 -0.008677 0.000177 5 H -0.000109 -0.000542 0.000388 0.000014 0.002107 -0.000275 6 H -0.000165 -0.001211 0.000464 -0.000511 -0.005289 0.007913 7 H -0.000542 -0.000109 0.002106 -0.000275 0.000388 0.000014 8 H -0.001211 -0.000165 -0.005288 0.007912 0.000464 -0.000511 9 C 0.007059 -0.038391 -0.027141 0.001155 -0.014277 -0.000241 10 H -0.000146 -0.007911 0.000247 0.000012 0.000046 -0.000105 11 C -0.038390 0.007059 -0.014280 -0.000242 -0.027137 0.001155 12 H -0.007911 -0.000146 0.000046 -0.000105 0.000247 0.000012 13 H 0.610158 -0.000003 -0.008925 0.000007 0.000944 -0.000045 14 H -0.000003 0.610153 0.000944 -0.000045 -0.008926 0.000007 15 C -0.008925 0.000944 4.925838 0.363412 0.511376 -0.045551 16 H 0.000007 -0.000045 0.363412 0.566950 -0.045551 -0.000242 17 C 0.000944 -0.008926 0.511376 -0.045551 4.925832 0.363409 18 H -0.000045 0.000007 -0.045551 -0.000242 0.363409 0.566956 19 C -0.000074 -0.000074 -0.062514 0.005511 -0.062514 0.005511 20 H 0.000003 0.000003 0.005087 -0.000316 0.005085 -0.000316 21 H 0.000000 0.000000 0.005053 0.000721 0.005053 0.000721 22 O -0.000014 0.000695 -0.040898 0.002095 0.232651 -0.034867 23 O 0.000694 -0.000014 0.232647 -0.034864 -0.040897 0.002095 19 20 21 22 23 1 C 0.000003 -0.000003 0.000003 0.000367 0.000172 2 C 0.001062 0.000223 -0.000104 -0.020448 -0.000063 3 C 0.001062 0.000223 -0.000104 -0.000063 -0.020445 4 C 0.000003 -0.000003 0.000003 0.000172 0.000367 5 H 0.000000 0.000000 0.000000 -0.000024 -0.000001 6 H -0.000011 -0.000001 0.000001 0.000142 -0.000004 7 H 0.000000 0.000000 0.000000 -0.000001 -0.000024 8 H -0.000011 -0.000001 0.000001 -0.000004 0.000142 9 C 0.002094 -0.000027 0.000173 0.001623 0.002496 10 H 0.000109 0.000088 0.000002 0.000455 -0.000013 11 C 0.002093 -0.000027 0.000173 0.002494 0.001625 12 H 0.000109 0.000088 0.000002 -0.000013 0.000455 13 H -0.000074 0.000003 0.000000 -0.000014 0.000694 14 H -0.000074 0.000003 0.000000 0.000695 -0.000014 15 C -0.062514 0.005087 0.005053 -0.040898 0.232647 16 H 0.005511 -0.000316 0.000721 0.002095 -0.034864 17 C -0.062514 0.005085 0.005053 0.232651 -0.040897 18 H 0.005511 -0.000316 0.000721 -0.034867 0.002095 19 C 4.653403 0.370048 0.344924 0.265663 0.265675 20 H 0.370048 0.603069 -0.067645 -0.034079 -0.034080 21 H 0.344924 -0.067645 0.685956 -0.050472 -0.050474 22 O 0.265663 -0.034079 -0.050472 8.198882 -0.046017 23 O 0.265675 -0.034080 -0.050474 -0.046017 8.198864 Mulliken charges: 1 1 C -0.278293 2 C -0.147905 3 C -0.147914 4 C -0.278293 5 H 0.149025 6 H 0.127346 7 H 0.149027 8 H 0.127344 9 C -0.101598 10 H 0.123297 11 C -0.101584 12 H 0.123300 13 H 0.124723 14 H 0.124726 15 C 0.078408 16 H 0.160071 17 C 0.078411 18 H 0.160066 19 C 0.207924 20 H 0.152580 21 H 0.126013 22 O -0.478339 23 O -0.478335 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001922 2 C -0.023179 3 C -0.023191 4 C -0.001922 9 C 0.021700 11 C 0.021715 15 C 0.238479 17 C 0.238477 19 C 0.486517 22 O -0.478339 23 O -0.478335 Electronic spatial extent (au): = 1485.1462 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5574 YY= -66.3031 ZZ= -62.1438 XY= -0.0004 XZ= -2.8241 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4440 YY= -2.3016 ZZ= 1.8576 XY= -0.0004 XZ= -2.8241 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7695 YYY= 0.0000 ZZZ= -0.9038 XYY= 4.0794 XXY= 0.0006 XXZ= 0.4502 XZZ= -11.0205 YZZ= 0.0007 YYZ= -2.8062 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8766 YYYY= -453.5188 ZZZZ= -374.8190 XXXY= -0.0043 XXXZ= -18.8575 YYYX= 0.0009 YYYZ= -0.0004 ZZZX= -10.3962 ZZZY= 0.0003 XXYY= -281.2172 XXZZ= -255.2225 YYZZ= -134.5002 XXYZ= -0.0010 YYXZ= -1.1863 ZZXY= -0.0001 N-N= 6.491483096086D+02 E-N=-2.463404381141D+03 KE= 4.958692674017D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026208 2 O -19.168144 29.026411 3 O -10.286020 15.888299 4 O -10.237379 15.880867 5 O -10.236772 15.892191 6 O -10.185784 15.881675 7 O -10.185614 15.887769 8 O -10.184999 15.891278 9 O -10.184983 15.885141 10 O -10.169178 15.876564 11 O -10.168689 15.886139 12 O -1.102111 2.290467 13 O -1.006405 2.783780 14 O -0.830584 1.393774 15 O -0.761098 1.732917 16 O -0.735993 1.473514 17 O -0.729959 1.511904 18 O -0.641461 1.871418 19 O -0.607849 1.696462 20 O -0.606734 1.505422 21 O -0.585296 1.405905 22 O -0.528808 1.344196 23 O -0.500669 1.235654 24 O -0.494693 0.988534 25 O -0.470843 1.372465 26 O -0.453094 1.129700 27 O -0.451444 1.558048 28 O -0.439883 1.455840 29 O -0.408474 1.373782 30 O -0.397517 1.222883 31 O -0.388483 1.335137 32 O -0.379529 1.738125 33 O -0.362683 1.577321 34 O -0.351210 2.030311 35 O -0.345826 1.372142 36 O -0.328499 2.080093 37 O -0.322521 1.474730 38 O -0.317248 1.376124 39 O -0.274647 1.485733 40 O -0.196483 1.364468 41 O -0.190518 1.731244 42 V -0.004620 1.485938 43 V 0.015431 1.609498 44 V 0.081002 0.915253 45 V 0.109310 1.687719 46 V 0.112676 1.183769 47 V 0.119651 0.934084 48 V 0.130578 1.027785 49 V 0.133834 1.168531 50 V 0.145666 1.769723 51 V 0.154505 1.476285 52 V 0.169648 1.340498 53 V 0.171651 1.166010 54 V 0.175192 1.480639 55 V 0.180017 1.673951 56 V 0.197234 1.280021 57 V 0.202998 1.210218 58 V 0.212509 2.247445 59 V 0.242897 1.377333 60 V 0.243185 1.426398 61 V 0.247893 1.298387 62 V 0.305768 1.659863 63 V 0.317429 1.461586 64 V 0.328667 1.784412 65 V 0.375842 2.420551 66 V 0.435525 1.974864 67 V 0.470782 1.836075 68 V 0.482677 1.849502 69 V 0.487317 1.723746 70 V 0.505737 1.943613 71 V 0.530409 2.088954 72 V 0.534100 2.108902 73 V 0.546822 2.682768 74 V 0.570172 2.010614 75 V 0.573647 2.105155 76 V 0.582500 1.892907 77 V 0.582919 2.333177 78 V 0.605967 2.037507 79 V 0.626448 1.941499 80 V 0.646684 2.544744 81 V 0.651716 2.585752 82 V 0.680284 2.396482 83 V 0.691771 2.207438 84 V 0.725478 2.419976 85 V 0.738149 2.502922 86 V 0.747102 2.102210 87 V 0.763059 2.595443 88 V 0.804859 2.689961 89 V 0.813027 2.493335 90 V 0.824739 2.636258 91 V 0.835676 2.550328 92 V 0.847819 2.543865 93 V 0.849115 2.717495 94 V 0.859119 2.467519 95 V 0.866605 2.758920 96 V 0.882303 2.477158 97 V 0.888054 2.763385 98 V 0.891082 2.716575 99 V 0.897252 2.421034 100 V 0.904018 2.640398 101 V 0.919499 2.645903 102 V 0.950554 2.581708 103 V 0.962275 2.723175 104 V 0.973370 2.502669 105 V 0.985602 2.701843 106 V 1.011355 2.626804 107 V 1.053439 2.444072 108 V 1.076123 2.863406 109 V 1.120430 2.670352 110 V 1.129677 2.448735 111 V 1.140321 2.491328 112 V 1.148112 2.912317 113 V 1.199615 2.731639 114 V 1.202986 2.409998 115 V 1.251522 2.443011 116 V 1.289973 2.614806 117 V 1.314326 3.088137 118 V 1.329334 2.513778 119 V 1.399916 2.550918 120 V 1.415036 2.593794 121 V 1.441401 2.613824 122 V 1.462982 2.614758 123 V 1.486727 2.665693 124 V 1.533137 2.751283 125 V 1.563876 2.815548 126 V 1.584143 2.784677 127 V 1.629002 2.826460 128 V 1.644030 2.794678 129 V 1.679847 2.875070 130 V 1.732425 2.883888 131 V 1.746849 2.873357 132 V 1.759801 3.108728 133 V 1.792166 3.008144 134 V 1.857997 3.081156 135 V 1.870891 3.167643 136 V 1.893815 3.375192 137 V 1.898637 3.266012 138 V 1.944176 3.272836 139 V 1.961285 3.454021 140 V 1.963133 3.439958 141 V 1.988868 3.731254 142 V 2.013168 3.677575 143 V 2.015464 3.676381 144 V 2.023241 3.500494 145 V 2.059262 3.569050 146 V 2.077821 3.498387 147 V 2.098823 3.469746 148 V 2.113565 3.535472 149 V 2.181222 3.674459 150 V 2.183716 3.631544 151 V 2.237847 3.551362 152 V 2.261896 3.625852 153 V 2.278232 3.580958 154 V 2.279631 3.533988 155 V 2.316286 3.724504 156 V 2.318613 3.591503 157 V 2.372401 3.754120 158 V 2.414593 3.847199 159 V 2.448601 3.809397 160 V 2.459892 3.794907 161 V 2.464062 3.874408 162 V 2.482326 3.840148 163 V 2.510895 4.035291 164 V 2.550402 3.953413 165 V 2.590777 4.382834 166 V 2.633653 4.414812 167 V 2.648751 4.252941 168 V 2.674128 4.230541 169 V 2.691905 4.389534 170 V 2.701511 4.314818 171 V 2.754759 4.306821 172 V 2.767585 4.287592 173 V 2.803462 4.638543 174 V 2.888680 4.501845 175 V 2.896750 4.660087 176 V 2.943394 4.756894 177 V 3.132757 4.935434 178 V 3.137583 4.878510 179 V 4.011874 10.923876 180 V 4.124326 10.774086 181 V 4.127735 10.127346 182 V 4.223122 10.317896 183 V 4.288363 10.231843 184 V 4.360766 10.435648 185 V 4.379918 10.329799 186 V 4.448626 10.394577 187 V 4.509005 10.502710 188 V 4.603264 10.567499 189 V 4.870964 11.529701 Total kinetic energy from orbitals= 4.958692674017D+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,-2.08271,0.779021,-0.7072 19|C,0,-1.102747,1.366358,0.287169|C,0,-1.102912,-1.366426,0.28674|C,0 ,-2.082775,-0.778639,-0.707487|H,0,-3.08773,1.140068,-0.44881|H,0,-1.8 82805,1.172119,-1.713111|H,0,-3.087836,-1.139686,-0.449241|H,0,-1.8828 64,-1.171414,-1.713505|C,0,-0.813562,0.705471,1.466859|H,0,-0.370234,1 .244938,2.30003|C,0,-0.813666,-0.705961,1.466648|H,0,-0.370415,-1.2457 47,2.299652|H,0,-0.964169,-2.445376,0.23797|H,0,-0.963835,2.445303,0.2 3876|C,0,0.755772,-0.691643,-0.889975|H,0,0.450586,-1.346119,-1.694931 |C,0,0.755789,0.691764,-0.889875|H,0,0.450581,1.346333,-1.694749|C,0,2 .587465,-0.000032,0.207511|H,0,2.855775,-0.000063,1.267655|H,0,3.49459 4,-0.000037,-0.422644|O,0,1.79718,1.144059,-0.08304|O,0,1.797124,-1.14 4035,-0.083122||Version=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMS D=4.000e-009|Dipole=-0.0502457,0.0000019,-0.4264895|Quadrupole=0.33009 41,-1.711202,1.3811078,-0.0002837,2.099666,-0.0000467|PG=C01 [X(C9H12O 2)]||@ THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE Job cpu time: 0 days 0 hours 1 minutes 34.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 10:34:52 2018.