Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10500. 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 27-Jan-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Endo_TS_Jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultrafine pop =full ---------------------------------------------------------------------- 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 0.81372 0.70581 1.46672 C 1.10296 1.36641 0.2869 C -0.75582 0.69169 -0.88997 C -0.7558 -0.69171 -0.8899 C 1.10272 -1.36638 0.28701 C 0.81358 -0.70563 1.46679 H 0.37049 1.24551 2.2998 H 0.9642 2.44537 0.23826 H 0.96379 -2.44532 0.23846 H 0.37023 -1.24517 2.2999 H -0.45062 -1.34626 -1.6948 H -0.45062 1.3462 -1.69489 C 2.08274 0.77872 -0.70746 H 1.88271 1.17155 -1.71344 H 3.08782 1.13979 -0.44931 C 2.08272 -0.77894 -0.70728 H 3.08774 -1.13997 -0.44881 H 1.88291 -1.17199 -1.71321 O -1.79716 -1.14403 -0.08304 O -1.79716 1.14407 -0.0831 C -2.58746 0.00002 0.20753 H -3.4946 -0.00002 -0.42262 H -2.85577 0.00006 1.26767 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813715 0.705809 1.466723 2 6 0 1.102961 1.366412 0.286897 3 6 0 -0.755818 0.691693 -0.889965 4 6 0 -0.755796 -0.691708 -0.889901 5 6 0 1.102724 -1.366380 0.287014 6 6 0 0.813579 -0.705629 1.466789 7 1 0 0.370489 1.245512 2.299795 8 1 0 0.964201 2.445366 0.238258 9 1 0 0.963789 -2.445315 0.238463 10 1 0 0.370227 -1.245169 2.299899 11 1 0 -0.450616 -1.346263 -1.694797 12 1 0 -0.450617 1.346200 -1.694889 13 6 0 2.082744 0.778723 -0.707460 14 1 0 1.882711 1.171547 -1.713435 15 1 0 3.087824 1.139786 -0.449311 16 6 0 2.082725 -0.778944 -0.707279 17 1 0 3.087737 -1.139969 -0.448811 18 1 0 1.882908 -1.171993 -1.713207 19 8 0 -1.797155 -1.144027 -0.083039 20 8 0 -1.797158 1.144067 -0.083099 21 6 0 -2.587463 0.000015 0.207529 22 1 0 -3.494602 -0.000022 -0.422615 23 1 0 -2.855766 0.000059 1.267674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382769 0.000000 3 C 2.831539 2.301154 0.000000 4 C 3.157546 3.012588 1.383401 0.000000 5 C 2.401917 2.732792 3.012494 2.300958 0.000000 6 C 1.411438 2.401924 3.157500 2.831452 1.382775 7 H 1.087078 2.145435 3.427806 3.898141 3.377786 8 H 2.134908 1.088927 2.703095 3.751315 3.814574 9 H 3.385370 3.814574 3.751162 2.702835 1.088926 10 H 2.167298 3.377785 3.898031 3.427692 2.145449 11 H 3.975518 3.701259 2.212277 1.081404 2.518103 12 H 3.464740 2.518231 1.081402 2.212286 3.701202 13 C 2.518496 1.514628 2.845754 3.201993 2.559470 14 H 3.387192 2.155762 2.805387 3.333414 3.324342 15 H 3.005178 2.129094 3.894682 4.280409 3.280802 16 C 2.922527 2.559468 3.202105 2.845727 1.514629 17 H 3.499620 3.280632 4.280481 3.894643 2.129079 18 H 3.844642 3.324490 3.333756 2.805578 2.155773 19 O 3.555320 3.853548 2.259509 1.392856 2.931839 20 O 3.067683 2.932068 1.392862 2.259521 3.853394 21 C 3.694824 3.936060 2.244512 2.244513 3.935840 22 H 4.757036 4.848519 2.863184 2.863188 4.848290 23 H 3.742031 4.301205 3.089263 3.089263 4.300987 6 7 8 9 10 6 C 0.000000 7 H 2.167298 0.000000 8 H 3.385372 2.458064 0.000000 9 H 2.134913 4.268876 4.890681 0.000000 10 H 1.087077 2.490681 4.268866 2.458086 0.000000 11 H 3.464712 4.832005 4.484959 2.635517 4.079412 12 H 3.975475 4.079443 2.635704 4.484861 4.831905 13 C 2.922574 3.491889 2.218833 3.541363 4.009122 14 H 3.844562 4.289324 2.505071 4.211415 4.922903 15 H 3.499884 3.866868 2.585936 4.223447 4.542191 16 C 2.518467 4.009073 3.541371 2.218837 3.491867 17 H 3.004991 4.541893 4.223280 2.586006 3.866696 18 H 3.387231 4.923000 4.211594 2.505024 4.289356 19 O 3.067587 4.010795 4.540051 3.069125 3.222758 20 O 3.555204 3.222913 3.069487 4.539812 4.010572 21 C 3.694693 3.831230 4.312192 4.311843 3.830982 22 H 4.756906 4.888947 5.128119 5.127741 4.888699 23 H 3.741889 3.609037 4.650954 4.650605 3.608755 11 12 13 14 15 11 H 0.000000 12 H 2.692463 0.000000 13 C 3.450842 2.777582 0.000000 14 H 3.432802 2.339929 1.098321 0.000000 15 H 4.500248 3.756945 1.098723 1.746802 0.000000 16 C 2.777564 3.451005 1.557667 2.203808 2.181352 17 H 3.756991 4.500411 2.181350 2.897321 2.279755 18 H 2.340095 3.433216 2.203805 2.343540 2.897167 19 O 2.109936 3.257676 4.374984 4.643435 5.404903 20 O 3.257682 2.109952 3.946764 4.024946 4.898692 21 C 3.161870 3.161885 4.822284 5.004503 5.825753 22 H 3.563238 3.563262 5.638650 5.652812 6.680435 23 H 4.046426 4.046433 5.375533 5.719489 6.290729 16 17 18 19 20 16 C 0.000000 17 H 1.098724 0.000000 18 H 1.098319 1.746807 0.000000 19 O 3.946699 4.898569 4.025058 0.000000 20 O 4.375050 5.404883 4.643735 2.288094 0.000000 21 C 4.822272 5.825654 5.004702 1.420510 1.420529 22 H 5.638646 6.680371 5.653031 2.074942 2.074976 23 H 5.375498 6.290565 5.719649 2.062527 2.062521 21 22 23 21 C 0.000000 22 H 1.104528 0.000000 23 H 1.093569 1.806983 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 0.813715 0.705809 1.466723 2 6 0 1.102961 1.366412 0.286897 3 6 0 -0.755818 0.691693 -0.889965 4 6 0 -0.755796 -0.691708 -0.889901 5 6 0 1.102724 -1.366380 0.287014 6 6 0 0.813579 -0.705629 1.466789 7 1 0 0.370489 1.245512 2.299795 8 1 0 0.964201 2.445366 0.238258 9 1 0 0.963789 -2.445315 0.238463 10 1 0 0.370227 -1.245169 2.299899 11 1 0 -0.450616 -1.346263 -1.694797 12 1 0 -0.450617 1.346200 -1.694889 13 6 0 2.082744 0.778723 -0.707460 14 1 0 1.882711 1.171547 -1.713435 15 1 0 3.087824 1.139786 -0.449311 16 6 0 2.082725 -0.778944 -0.707279 17 1 0 3.087737 -1.139969 -0.448811 18 1 0 1.882908 -1.171993 -1.713207 19 8 0 -1.797155 -1.144027 -0.083039 20 8 0 -1.797158 1.144067 -0.083099 21 6 0 -2.587463 0.000015 0.207529 22 1 0 -3.494602 -0.000022 -0.422615 23 1 0 -2.855766 0.000059 1.267674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534132 0.9990674 0.9274428 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.537698208160 1.333785747629 2.771704736714 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 1.537698208160 1.333785747629 2.771704736714 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 1.537698208160 1.333785747629 2.771704736714 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.537698208160 1.333785747629 2.771704736714 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.084293810824 2.582144553771 0.542156712256 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 2.084293810824 2.582144553771 0.542156712256 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 2.084293810824 2.582144553771 0.542156712256 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.084293810824 2.582144553771 0.542156712256 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.428289315751 1.307110082801 -1.681790163944 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 -1.428289315751 1.307110082801 -1.681790163944 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 -1.428289315751 1.307110082801 -1.681790163944 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.428289315751 1.307110082801 -1.681790163944 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.428247485518 -1.307138939155 -1.681669221472 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 -1.428247485518 -1.307138939155 -1.681669221472 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 -1.428247485518 -1.307138939155 -1.681669221472 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.428247485518 -1.307138939155 -1.681669221472 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.083846451947 -2.582083904413 0.542377810213 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.083846451947 -2.582083904413 0.542377810213 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.083846451947 -2.582083904413 0.542377810213 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.083846451947 -2.582083904413 0.542377810213 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.537441466858 -1.333445525944 2.771829458638 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.537441466858 -1.333445525944 2.771829458638 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.537441466858 -1.333445525944 2.771829458638 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.537441466858 -1.333445525944 2.771829458638 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.700122353213 2.353676528624 4.345982665689 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.700122353213 2.353676528624 4.345982665689 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 1.822075212762 4.621072098049 0.450242322878 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 1.822075212762 4.621072098049 0.450242322878 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.821297551534 -4.620975595334 0.450629716735 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.821297551534 -4.620975595334 0.450629716735 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.699627706334 -2.353028445806 4.346179197207 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.699627706334 -2.353028445806 4.346179197207 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.851540743036 -2.544068571535 -3.202702226927 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 -0.851540743036 -2.544068571535 -3.202702226927 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.851543131508 2.543949121392 -3.202876081731 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 -0.851543131508 2.543949121392 -3.202876081731 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 3.935815459344 1.471573473955 -1.336905696062 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 3.935815459344 1.471573473955 -1.336905696062 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 3.935815459344 1.471573473955 -1.336905696062 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 3.935815459344 1.471573473955 -1.336905696062 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 3.557807799038 2.213903215326 -3.237922942592 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 3.557807799038 2.213903215326 -3.237922942592 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 5.835141334102 2.153883846852 -0.849074784584 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 5.835141334102 2.153883846852 -0.849074784584 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 3.935779843086 -1.471990562282 -1.336563655632 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 3.935779843086 -1.471990562282 -1.336563655632 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 3.935779843086 -1.471990562282 -1.336563655632 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 3.935779843086 -1.471990562282 -1.336563655632 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 5.834977350225 -2.154228753241 -0.848129921517 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 5.834977350225 -2.154228753241 -0.848129921517 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 3.558180509199 -2.214745566101 -3.237492085033 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 3.558180509199 -2.214745566101 -3.237492085033 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.396130717747 -2.161898166755 -0.156921014440 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.396130717747 -2.161898166755 -0.156921014440 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.396130717747 -2.161898166755 -0.156921014440 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.396130717747 -2.161898166755 -0.156921014440 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.396136810767 2.161972859543 -0.157034398008 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.396136810767 2.161972859543 -0.157034398008 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.396136810767 2.161972859543 -0.157034398008 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.396136810767 2.161972859543 -0.157034398008 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.889596610296 0.000027751369 0.392172928541 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.889596610296 0.000027751369 0.392172928541 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.889596610296 0.000027751369 0.392172928541 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.889596610296 0.000027751369 0.392172928541 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.603840884748 -0.000042336534 -0.798626655740 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 -6.603840884748 -0.000042336534 -0.798626655740 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.396615800935 0.000110849619 2.395556639689 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 -5.396615800935 0.000110849619 2.395556639689 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 649.1470105461 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=164757868. 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) = -500.490586539 A.U. after 15 cycles NFock= 15 Conv=0.41D-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 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58529 -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 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 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 0.65171 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86661 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 1.01135 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12043 1.12967 1.14031 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31432 1.32933 1.39991 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56387 1.58414 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67984 1.73243 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85799 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09881 2.11356 2.18123 2.18372 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27823 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45990 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55040 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76758 2.80346 2.88869 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01187 4.12433 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36076 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 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 0.00003 0.00000 -0.00001 -0.00016 -0.00014 2 2S 0.00008 -0.00002 -0.00003 -0.00021 -0.00032 3 2PX -0.00007 -0.00002 0.00004 0.00009 0.00005 4 2PY 0.00001 0.00000 0.00001 0.00005 -0.00002 5 2PZ -0.00002 -0.00001 -0.00004 0.00014 0.00014 6 3S -0.00093 0.00027 0.00056 0.00021 0.00042 7 3PX 0.00010 -0.00001 -0.00004 -0.00015 -0.00041 8 3PY 0.00028 -0.00008 0.00012 -0.00018 -0.00110 9 3PZ 0.00033 -0.00003 -0.00013 -0.00010 0.00054 10 4XX 0.00009 0.00001 -0.00003 -0.00015 -0.00015 11 4YY 0.00005 0.00002 -0.00001 -0.00013 -0.00013 12 4ZZ 0.00004 0.00001 0.00000 -0.00014 -0.00013 13 4XY -0.00001 0.00001 -0.00001 0.00004 0.00008 14 4XZ 0.00001 0.00001 -0.00002 0.00003 0.00002 15 4YZ -0.00001 0.00000 0.00000 -0.00004 0.00001 16 2 C 1S -0.00002 -0.00001 0.00003 -0.00009 -0.00025 17 2S -0.00013 -0.00005 0.00008 -0.00040 -0.00093 18 2PX -0.00004 -0.00003 -0.00004 0.00006 0.00005 19 2PY 0.00000 0.00001 -0.00004 0.00007 0.00013 20 2PZ 0.00003 0.00002 0.00002 -0.00002 -0.00005 21 3S 0.00102 0.00020 -0.00054 0.00142 0.00418 22 3PX 0.00009 0.00012 0.00018 -0.00077 -0.00117 23 3PY -0.00042 -0.00006 0.00038 -0.00027 -0.00133 24 3PZ -0.00024 -0.00021 -0.00029 -0.00005 0.00027 25 4XX 0.00003 0.00000 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 -0.00001 -0.00001 -0.00002 0.00008 0.00014 29 4XZ -0.00001 0.00000 0.00002 0.00008 0.00009 30 4YZ 0.00002 0.00002 0.00002 0.00000 0.00001 31 3 C 1S 0.00001 0.00000 -0.00012 0.70090 0.70350 32 2S 0.00024 0.00017 -0.00037 0.03454 0.03567 33 2PX -0.00025 -0.00005 -0.00006 -0.00042 -0.00032 34 2PY 0.00013 0.00008 0.00013 0.00028 -0.00007 35 2PZ 0.00022 0.00006 0.00003 0.00052 0.00061 36 3S -0.00200 -0.00062 0.00100 -0.00724 -0.01892 37 3PX 0.00113 -0.00005 -0.00084 -0.00005 -0.00002 38 3PY -0.00062 -0.00028 -0.00051 -0.00056 0.00447 39 3PZ -0.00104 0.00002 0.00071 -0.00059 -0.00249 40 4XX 0.00010 0.00002 0.00012 -0.00637 -0.00612 41 4YY 0.00013 -0.00006 -0.00003 -0.00642 -0.00591 42 4ZZ 0.00006 -0.00003 -0.00006 -0.00634 -0.00608 43 4XY -0.00006 -0.00005 0.00004 -0.00009 0.00004 44 4XZ -0.00007 -0.00001 -0.00017 -0.00020 -0.00020 45 4YZ 0.00005 0.00005 0.00001 -0.00008 -0.00001 46 4 C 1S -0.00001 0.00000 -0.00012 0.70316 -0.70124 47 2S -0.00005 0.00029 -0.00037 0.03466 -0.03556 48 2PX 0.00015 -0.00021 -0.00006 -0.00042 0.00032 49 2PY 0.00004 -0.00015 -0.00013 -0.00028 -0.00007 50 2PZ -0.00011 0.00019 0.00003 0.00052 -0.00061 51 3S 0.00103 -0.00182 0.00100 -0.00730 0.01890 52 3PX -0.00086 0.00074 -0.00084 -0.00005 0.00001 53 3PY -0.00025 0.00063 0.00051 0.00055 0.00447 54 3PZ 0.00077 -0.00070 0.00071 -0.00060 0.00249 55 4XX -0.00006 0.00008 0.00012 -0.00639 0.00610 56 4YY -0.00014 0.00004 -0.00003 -0.00644 0.00589 57 4ZZ -0.00006 0.00002 -0.00006 -0.00635 0.00606 58 4XY -0.00001 0.00008 -0.00004 0.00009 0.00004 59 4XZ 0.00004 -0.00006 -0.00017 -0.00020 0.00020 60 4YZ 0.00000 -0.00008 -0.00001 0.00008 -0.00001 61 5 C 1S 0.00001 -0.00002 0.00003 -0.00009 0.00025 62 2S 0.00006 -0.00012 0.00008 -0.00040 0.00093 63 2PX 0.00001 -0.00005 -0.00004 0.00006 -0.00005 64 2PY -0.00001 -0.00001 0.00004 -0.00007 0.00013 65 2PZ -0.00001 0.00003 0.00002 -0.00002 0.00005 66 3S -0.00061 0.00084 -0.00054 0.00143 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0.00693 76 6 C 1S 1.99196 77 2S 0.70788 78 2PX 0.60697 79 2PY 0.74878 80 2PZ 0.72128 81 3S 0.49776 82 3PX 0.40281 83 3PY 0.20002 84 3PZ 0.21533 85 4XX -0.01975 86 4YY 0.00166 87 4ZZ 0.00312 88 4XY 0.00646 89 4XZ 0.00532 90 4YZ 0.01200 91 7 H 1S 0.53326 92 2S 0.34344 93 8 H 1S 0.53316 94 2S 0.34212 95 9 H 1S 0.53316 96 2S 0.34211 97 10 H 1S 0.53326 98 2S 0.34344 99 11 H 1S 0.52886 100 2S 0.31107 101 12 H 1S 0.52886 102 2S 0.31107 103 13 C 1S 1.99218 104 2S 0.68146 105 2PX 0.70887 106 2PY 0.68425 107 2PZ 0.71024 108 3S 0.58577 109 3PX 0.31163 110 3PY 0.27242 111 3PZ 0.30475 112 4XX 0.00442 113 4YY -0.00230 114 4ZZ 0.00462 115 4XY 0.00713 116 4XZ 0.00535 117 4YZ 0.00752 118 14 H 1S 0.53342 119 2S 0.33924 120 15 H 1S 0.52925 121 2S 0.32172 122 16 C 1S 1.99218 123 2S 0.68146 124 2PX 0.70886 125 2PY 0.68425 126 2PZ 0.71024 127 3S 0.58576 128 3PX 0.31161 129 3PY 0.27243 130 3PZ 0.30475 131 4XX 0.00442 132 4YY -0.00230 133 4ZZ 0.00462 134 4XY 0.00713 135 4XZ 0.00536 136 4YZ 0.00752 137 17 H 1S 0.52925 138 2S 0.32172 139 18 H 1S 0.53342 140 2S 0.33924 141 19 O 1S 1.99235 142 2S 0.89848 143 2PX 0.90463 144 2PY 0.96624 145 2PZ 1.04402 146 3S 1.01130 147 3PX 0.48632 148 3PY 0.56109 149 3PZ 0.60066 150 4XX 0.00299 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00584 156 20 O 1S 1.99235 157 2S 0.89849 158 2PX 0.90462 159 2PY 0.96624 160 2PZ 1.04401 161 3S 1.01131 162 3PX 0.48634 163 3PY 0.56109 164 3PZ 0.60065 165 4XX 0.00298 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67632 174 2PY 0.53364 175 2PZ 0.77482 176 3S 0.44897 177 3PX 0.18880 178 3PY 0.10122 179 3PZ 0.28845 180 4XX 0.00762 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01633 185 4YZ 0.01270 186 22 H 1S 0.54065 187 2S 0.33334 188 23 H 1S 0.54105 189 2S 0.30638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863714 0.567578 -0.014270 -0.027133 -0.040453 0.513833 2 C 0.567578 4.996716 0.108666 -0.005096 -0.023076 -0.040452 3 C -0.014270 0.108666 4.925822 0.511388 -0.005099 -0.027140 4 C -0.027133 -0.005096 0.511388 4.925834 0.108682 -0.014283 5 C -0.040453 -0.023076 -0.005099 0.108682 4.996762 0.567554 6 C 0.513833 -0.040452 -0.027140 -0.014283 0.567554 4.863765 7 H 0.366953 -0.049076 0.000047 0.000247 0.005863 -0.050071 8 H -0.038391 0.361728 -0.008922 0.000944 0.000197 0.007059 9 H 0.007059 0.000197 0.000945 -0.008927 0.361728 -0.038391 10 H -0.050069 0.005862 0.000247 0.000046 -0.049075 0.366954 11 H 0.001155 0.001566 -0.045550 0.363412 -0.025388 -0.000241 12 H -0.000242 -0.025379 0.363411 -0.045552 0.001566 0.001155 13 C -0.024797 0.371247 -0.016324 -0.008675 -0.035088 -0.030119 14 H 0.003489 -0.037710 -0.005290 0.000464 0.001628 0.000899 15 H -0.005804 -0.034290 0.002106 0.000388 0.002206 0.001826 16 C -0.030115 -0.035093 -0.008677 -0.016336 0.371234 -0.024796 17 H 0.001828 0.002204 0.000388 0.002107 -0.034290 -0.005808 18 H 0.000899 0.001630 0.000464 -0.005287 -0.037707 0.003490 19 O 0.002494 -0.000063 -0.040900 0.232649 -0.020450 0.001624 20 O 0.001624 -0.020440 0.232650 -0.040896 -0.000063 0.002496 21 C 0.002093 0.001062 -0.062514 -0.062517 0.001062 0.002094 22 H 0.000173 -0.000104 0.005053 0.005053 -0.000104 0.000173 23 H -0.000027 0.000223 0.005086 0.005086 0.000223 -0.000027 7 8 9 10 11 12 1 C 0.366953 -0.038391 0.007059 -0.050069 0.001155 -0.000242 2 C -0.049076 0.361728 0.000197 0.005862 0.001566 -0.025379 3 C 0.000047 -0.008922 0.000945 0.000247 -0.045550 0.363411 4 C 0.000247 0.000944 -0.008927 0.000046 0.363412 -0.045552 5 C 0.005863 0.000197 0.361728 -0.049075 -0.025388 0.001566 6 C -0.050071 0.007059 -0.038391 0.366954 -0.000241 0.001155 7 H 0.612035 -0.007911 -0.000146 -0.007056 0.000012 -0.000105 8 H -0.007911 0.610157 -0.000003 -0.000146 -0.000045 0.000007 9 H -0.000146 -0.000003 0.610154 -0.007911 0.000006 -0.000045 10 H -0.007056 -0.000146 -0.007911 0.612032 -0.000105 0.000012 11 H 0.000012 -0.000045 0.000006 -0.000105 0.566953 -0.000241 12 H -0.000105 0.000007 -0.000045 0.000012 -0.000241 0.566945 13 C 0.005622 -0.053192 0.005215 -0.000116 0.000177 -0.002067 14 H -0.000185 -0.001210 -0.000165 0.000016 -0.000511 0.007913 15 H -0.000064 -0.000543 -0.000109 -0.000002 0.000014 -0.000275 16 C -0.000116 0.005215 -0.053191 0.005622 -0.002065 0.000178 17 H -0.000002 -0.000109 -0.000542 -0.000064 -0.000275 0.000014 18 H 0.000016 -0.000165 -0.001212 -0.000185 0.007911 -0.000510 19 O -0.000013 -0.000014 0.000695 0.000455 -0.034867 0.002095 20 O 0.000454 0.000694 -0.000014 -0.000013 0.002095 -0.034865 21 C 0.000109 -0.000074 -0.000074 0.000109 0.005511 0.005511 22 H 0.000002 0.000000 0.000000 0.000002 0.000721 0.000721 23 H 0.000088 0.000003 0.000003 0.000088 -0.000316 -0.000316 13 14 15 16 17 18 1 C -0.024797 0.003489 -0.005804 -0.030115 0.001828 0.000899 2 C 0.371247 -0.037710 -0.034290 -0.035093 0.002204 0.001630 3 C -0.016324 -0.005290 0.002106 -0.008677 0.000388 0.000464 4 C -0.008675 0.000464 0.000388 -0.016336 0.002107 -0.005287 5 C -0.035088 0.001628 0.002206 0.371234 -0.034290 -0.037707 6 C -0.030119 0.000899 0.001826 -0.024796 -0.005808 0.003490 7 H 0.005622 -0.000185 -0.000064 -0.000116 -0.000002 0.000016 8 H -0.053192 -0.001210 -0.000543 0.005215 -0.000109 -0.000165 9 H 0.005215 -0.000165 -0.000109 -0.053191 -0.000542 -0.001212 10 H -0.000116 0.000016 -0.000002 0.005622 -0.000064 -0.000185 11 H 0.000177 -0.000511 0.000014 -0.002065 -0.000275 0.007911 12 H -0.002067 0.007913 -0.000275 0.000178 0.000014 -0.000510 13 C 5.075077 0.356908 0.368641 0.329147 -0.035154 -0.028745 14 H 0.356908 0.625253 -0.043451 -0.028743 0.004712 -0.011487 15 H 0.368641 -0.043451 0.601477 -0.035154 -0.010679 0.004710 16 C 0.329147 -0.028743 -0.035154 5.075084 0.368642 0.356913 17 H -0.035154 0.004712 -0.010679 0.368642 0.601472 -0.043448 18 H -0.028745 -0.011487 0.004710 0.356913 -0.043448 0.625241 19 O 0.000172 -0.000004 -0.000001 0.000367 -0.000024 0.000142 20 O 0.000366 0.000142 -0.000024 0.000172 -0.000001 -0.000004 21 C 0.000003 -0.000011 0.000000 0.000003 0.000000 -0.000011 22 H 0.000003 0.000001 0.000000 0.000003 0.000000 0.000001 23 H -0.000003 -0.000001 0.000000 -0.000003 0.000000 -0.000001 19 20 21 22 23 1 C 0.002494 0.001624 0.002093 0.000173 -0.000027 2 C -0.000063 -0.020440 0.001062 -0.000104 0.000223 3 C -0.040900 0.232650 -0.062514 0.005053 0.005086 4 C 0.232649 -0.040896 -0.062517 0.005053 0.005086 5 C -0.020450 -0.000063 0.001062 -0.000104 0.000223 6 C 0.001624 0.002496 0.002094 0.000173 -0.000027 7 H -0.000013 0.000454 0.000109 0.000002 0.000088 8 H -0.000014 0.000694 -0.000074 0.000000 0.000003 9 H 0.000695 -0.000014 -0.000074 0.000000 0.000003 10 H 0.000455 -0.000013 0.000109 0.000002 0.000088 11 H -0.034867 0.002095 0.005511 0.000721 -0.000316 12 H 0.002095 -0.034865 0.005511 0.000721 -0.000316 13 C 0.000172 0.000366 0.000003 0.000003 -0.000003 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000367 0.000172 0.000003 0.000003 -0.000003 17 H -0.000024 -0.000001 0.000000 0.000000 0.000000 18 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 19 O 8.198874 -0.046016 0.265674 -0.050476 -0.034080 20 O -0.046016 8.198864 0.265667 -0.050471 -0.034079 21 C 0.265674 0.265667 4.653404 0.344924 0.370048 22 H -0.050476 -0.050471 0.344924 0.685960 -0.067645 23 H -0.034080 -0.034079 0.370048 -0.067645 0.603068 Mulliken charges: 1 1 C -0.101591 2 C -0.147900 3 C 0.078413 4 C 0.078403 5 C -0.147911 6 C -0.101596 7 H 0.123299 8 H 0.124721 9 H 0.124727 10 H 0.123299 11 H 0.160069 12 H 0.160069 13 C -0.278298 14 H 0.127344 15 H 0.149024 16 C -0.278291 17 H 0.149028 18 H 0.127345 19 O -0.478333 20 O -0.478336 21 C 0.207923 22 H 0.126012 23 H 0.152579 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021707 2 C -0.023178 3 C 0.238482 4 C 0.238472 5 C -0.023184 6 C 0.021703 13 C -0.001930 16 C -0.001918 19 O -0.478333 20 O -0.478336 21 C 0.486514 Electronic spatial extent (au): = 1485.1540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= -0.0001 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5576 YY= -66.3030 ZZ= -62.1437 XY= 0.0002 XZ= -2.8241 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4438 YY= -2.3016 ZZ= 1.8578 XY= 0.0002 XZ= -2.8241 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7694 YYY= 0.0000 ZZZ= -0.9035 XYY= 4.0790 XXY= 0.0001 XXZ= 0.4501 XZZ= -11.0206 YZZ= 0.0007 YYZ= -2.8065 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8842 YYYY= -453.5198 ZZZZ= -374.8220 XXXY= -0.0008 XXXZ= -18.8592 YYYX= 0.0026 YYYZ= 0.0011 ZZZX= -10.3959 ZZZY= 0.0012 XXYY= -281.2186 XXZZ= -255.2243 YYZZ= -134.5010 XXYZ= -0.0003 YYXZ= -1.1863 ZZXY= 0.0000 N-N= 6.491470105461D+02 E-N=-2.463401786130D+03 KE= 4.958692845075D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026231 2 O -19.168144 29.026388 3 O -10.286020 15.888299 4 O -10.237379 15.880866 5 O -10.236771 15.892190 6 O -10.185784 15.881676 7 O -10.185614 15.887771 8 O -10.184998 15.891301 9 O -10.184982 15.885114 10 O -10.169179 15.876564 11 O -10.168689 15.886139 12 O -1.102113 2.290467 13 O -1.006407 2.783780 14 O -0.830582 1.393776 15 O -0.761098 1.732924 16 O -0.735992 1.473512 17 O -0.729959 1.511908 18 O -0.641462 1.871428 19 O -0.607850 1.696522 20 O -0.606734 1.505369 21 O -0.585295 1.405901 22 O -0.528810 1.344199 23 O -0.500670 1.235660 24 O -0.494693 0.988527 25 O -0.470843 1.372458 26 O -0.453093 1.129698 27 O -0.451444 1.558054 28 O -0.439882 1.455851 29 O -0.408473 1.373778 30 O -0.397519 1.222882 31 O -0.388482 1.335192 32 O -0.379529 1.738091 33 O -0.362684 1.577421 34 O -0.351212 2.030211 35 O -0.345826 1.372128 36 O -0.328500 2.080125 37 O -0.322521 1.474708 38 O -0.317248 1.376123 39 O -0.274649 1.485692 40 O -0.196482 1.364450 41 O -0.190518 1.731269 42 V -0.004621 1.485919 43 V 0.015430 1.609498 44 V 0.081002 0.915248 45 V 0.109309 1.687693 46 V 0.112677 1.183765 47 V 0.119652 0.934084 48 V 0.130578 1.027785 49 V 0.133833 1.168544 50 V 0.145666 1.769691 51 V 0.154506 1.476275 52 V 0.169648 1.340539 53 V 0.171651 1.165994 54 V 0.175192 1.480629 55 V 0.180018 1.673984 56 V 0.197234 1.280022 57 V 0.202998 1.210218 58 V 0.212509 2.247446 59 V 0.242899 1.377340 60 V 0.243184 1.426388 61 V 0.247893 1.298379 62 V 0.305767 1.659866 63 V 0.317430 1.461580 64 V 0.328670 1.784407 65 V 0.375845 2.420549 66 V 0.435524 1.974871 67 V 0.470781 1.836080 68 V 0.482677 1.849490 69 V 0.487319 1.723738 70 V 0.505736 1.943602 71 V 0.530409 2.088879 72 V 0.534100 2.108981 73 V 0.546824 2.682784 74 V 0.570172 2.010604 75 V 0.573647 2.105176 76 V 0.582499 1.892983 77 V 0.582920 2.333077 78 V 0.605968 2.037503 79 V 0.626449 1.941506 80 V 0.646683 2.544742 81 V 0.651715 2.585740 82 V 0.680282 2.396466 83 V 0.691767 2.207446 84 V 0.725479 2.419983 85 V 0.738148 2.502916 86 V 0.747101 2.102213 87 V 0.763056 2.595418 88 V 0.804860 2.689974 89 V 0.813026 2.493341 90 V 0.824740 2.636252 91 V 0.835674 2.550309 92 V 0.847819 2.543870 93 V 0.849114 2.717487 94 V 0.859119 2.467523 95 V 0.866605 2.758931 96 V 0.882303 2.477159 97 V 0.888054 2.763389 98 V 0.891083 2.716566 99 V 0.897251 2.421031 100 V 0.904018 2.640399 101 V 0.919499 2.645899 102 V 0.950555 2.581707 103 V 0.962275 2.723170 104 V 0.973370 2.502659 105 V 0.985601 2.701804 106 V 1.011351 2.626865 107 V 1.053437 2.444087 108 V 1.076123 2.863416 109 V 1.120430 2.670350 110 V 1.129674 2.448728 111 V 1.140315 2.491311 112 V 1.148109 2.912327 113 V 1.199616 2.731607 114 V 1.202986 2.410011 115 V 1.251520 2.442996 116 V 1.289968 2.614757 117 V 1.314320 3.088179 118 V 1.329332 2.513777 119 V 1.399914 2.550917 120 V 1.415029 2.593777 121 V 1.441394 2.613827 122 V 1.462975 2.614745 123 V 1.486727 2.665697 124 V 1.533136 2.751271 125 V 1.563873 2.815536 126 V 1.584143 2.784673 127 V 1.628995 2.826445 128 V 1.644027 2.794679 129 V 1.679841 2.875063 130 V 1.732429 2.883896 131 V 1.746842 2.873346 132 V 1.759799 3.108718 133 V 1.792166 3.008152 134 V 1.857994 3.081147 135 V 1.870891 3.167630 136 V 1.893816 3.375210 137 V 1.898634 3.266021 138 V 1.944172 3.272831 139 V 1.961283 3.454019 140 V 1.963134 3.439962 141 V 1.988871 3.731167 142 V 2.013165 3.677549 143 V 2.015460 3.676451 144 V 2.023238 3.500488 145 V 2.059265 3.569062 146 V 2.077820 3.498409 147 V 2.098808 3.469742 148 V 2.113564 3.535480 149 V 2.181225 3.674451 150 V 2.183716 3.631542 151 V 2.237846 3.551367 152 V 2.261895 3.625842 153 V 2.278233 3.580962 154 V 2.279628 3.533978 155 V 2.316284 3.724498 156 V 2.318615 3.591501 157 V 2.372398 3.754119 158 V 2.414593 3.847204 159 V 2.448606 3.809405 160 V 2.459895 3.794913 161 V 2.464060 3.874405 162 V 2.482328 3.840154 163 V 2.510891 4.035284 164 V 2.550403 3.953405 165 V 2.590779 4.382848 166 V 2.633656 4.414816 167 V 2.648747 4.252932 168 V 2.674126 4.230532 169 V 2.691907 4.389539 170 V 2.701511 4.314813 171 V 2.754760 4.306840 172 V 2.767584 4.287596 173 V 2.803460 4.638556 174 V 2.888686 4.501864 175 V 2.896754 4.660088 176 V 2.943394 4.756894 177 V 3.132757 4.935395 178 V 3.137584 4.878539 179 V 4.011872 10.923874 180 V 4.124326 10.774102 181 V 4.127731 10.127357 182 V 4.223118 10.317885 183 V 4.288362 10.231847 184 V 4.360761 10.435625 185 V 4.379909 10.329773 186 V 4.448623 10.394566 187 V 4.509001 10.502699 188 V 4.603255 10.567464 189 V 4.870964 11.529705 Total kinetic energy from orbitals= 4.958692845075D+02 1|1| IMPERIAL COLLEGE-CHWS-130|SP|RB3LYP|6-31G(d)|C9H12O2|OHC15|27-Jan -2018|0||# b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultr afine pop=full||Title Card Required||0,1|C,0,0.813715,0.705809,1.46672 3|C,0,1.102961,1.366412,0.286897|C,0,-0.755818,0.691693,-0.889965|C,0, -0.755796,-0.691708,-0.889901|C,0,1.102724,-1.36638,0.287014|C,0,0.813 579,-0.705629,1.466789|H,0,0.370489,1.245512,2.299795|H,0,0.964201,2.4 45366,0.238258|H,0,0.963789,-2.445315,0.238463|H,0,0.370227,-1.245169, 2.299899|H,0,-0.450616,-1.346263,-1.694797|H,0,-0.450617,1.3462,-1.694 889|C,0,2.082744,0.778723,-0.70746|H,0,1.882711,1.171547,-1.713435|H,0 ,3.087824,1.139786,-0.449311|C,0,2.082725,-0.778944,-0.707279|H,0,3.08 7737,-1.139969,-0.448811|H,0,1.882908,-1.171993,-1.713207|O,0,-1.79715 5,-1.144027,-0.083039|O,0,-1.797158,1.144067,-0.083099|C,0,-2.587463,0 .000015,0.207529|H,0,-3.494602,-0.000022,-0.422615|H,0,-2.855766,0.000 059,1.267674||Version=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD= 4.074e-009|Dipole=0.0502259,-0.0000382,-0.4264981|Quadrupole=0.3299632 ,-1.7111627,1.3811994,0.0001476,-2.0996629,0.0001979|PG=C01 [X(C9H12O2 )]||@ A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 27 21:08:29 2018.