Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9716. 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 22-Feb-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\2\reactants ene rgy.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; ---------------- reactants energy ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.55812 1.42096 0.6294 C -2.3595 0.77142 -0.45915 C -2.36017 -0.77163 -0.45852 C -1.55769 -1.42096 0.62935 C -0.88234 -0.73085 1.56012 C -0.88276 0.73101 1.5603 H -0.3091 -1.22521 2.34123 H -0.31016 1.22551 2.34179 C 2.50699 -0.00001 0.34246 C 1.18828 -0.6727 -1.4032 C 1.18835 0.67277 -1.40321 H 2.07537 0.00001 1.3525 H 3.60159 -0.00006 0.27331 O 2.00217 1.16687 -0.3721 O 2.00207 -1.16686 -0.37209 H 0.73312 -1.44956 -1.97635 H 0.73329 1.44967 -1.97639 H -1.56117 -2.50963 0.61217 H -1.56221 2.50962 0.61248 H -1.985 1.13624 -1.43826 H -3.40679 1.13494 -0.38697 H -1.98763 -1.13755 -1.43795 H -3.40765 -1.13422 -0.38428 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.558116 1.420955 0.629403 2 6 0 -2.359503 0.771423 -0.459152 3 6 0 -2.360168 -0.771630 -0.458519 4 6 0 -1.557691 -1.420963 0.629350 5 6 0 -0.882335 -0.730850 1.560119 6 6 0 -0.882757 0.731009 1.560295 7 1 0 -0.309097 -1.225206 2.341232 8 1 0 -0.310155 1.225506 2.341785 9 6 0 2.506994 -0.000013 0.342458 10 6 0 1.188281 -0.672696 -1.403203 11 6 0 1.188345 0.672768 -1.403213 12 1 0 2.075368 0.000011 1.352498 13 1 0 3.601587 -0.000061 0.273306 14 8 0 2.002171 1.166872 -0.372097 15 8 0 2.002073 -1.166861 -0.372090 16 1 0 0.733117 -1.449560 -1.976347 17 1 0 0.733286 1.449670 -1.976388 18 1 0 -1.561173 -2.509626 0.612173 19 1 0 -1.562207 2.509619 0.612477 20 1 0 -1.984995 1.136244 -1.438260 21 1 0 -3.406791 1.134941 -0.386970 22 1 0 -1.987625 -1.137546 -1.437953 23 1 0 -3.407649 -1.134216 -0.384282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499688 0.000000 3 C 2.575712 1.543053 0.000000 4 C 2.841918 2.575713 1.499687 0.000000 5 C 2.439913 2.918271 2.502110 1.341153 0.000000 6 C 1.341154 2.502115 2.918266 2.439914 1.461859 7 H 3.390070 4.004103 3.500176 2.127874 1.087716 8 H 2.127877 3.500181 4.004099 3.390070 2.183053 9 C 4.315855 4.992042 4.992617 4.315446 3.674830 10 C 4.007188 3.945058 3.673378 3.497361 3.615537 11 C 3.497765 3.672630 3.945970 4.006961 3.878040 12 H 3.967890 4.852343 4.852751 3.967522 3.053731 13 H 5.363639 6.055268 6.055857 5.363197 4.721811 14 O 3.707183 4.380429 4.774438 4.513580 3.956663 15 O 4.513837 4.773664 4.380962 3.706666 3.499049 16 H 4.503281 4.098652 3.511667 3.469622 3.953836 17 H 3.470086 3.511035 4.099702 4.503219 4.457778 18 H 3.930620 3.542647 2.192123 1.088804 2.126844 19 H 1.088803 2.192121 3.542650 3.930621 3.443964 20 H 2.130379 1.109956 2.177299 3.316159 3.700294 21 H 2.128947 1.110931 2.176132 3.314321 3.693942 22 H 3.317283 2.177271 1.109943 2.130472 3.221103 23 H 3.313190 2.176161 1.110944 2.128854 3.212571 6 7 8 9 10 6 C 0.000000 7 H 2.183054 0.000000 8 H 1.087716 2.450712 0.000000 9 C 3.675314 3.664228 3.665451 0.000000 10 C 3.878390 4.070406 4.457961 2.288851 0.000000 11 C 3.615969 4.457074 4.071367 2.288851 1.345464 12 H 3.054184 2.857346 2.858539 1.098400 2.972095 13 H 4.722303 4.590288 4.591552 1.096775 3.014493 14 O 3.499561 4.292569 3.565872 1.458443 2.260444 15 O 3.957053 3.564692 4.293592 1.458444 1.403442 16 H 4.458000 4.447250 5.185620 3.259553 1.067327 17 H 3.954263 5.184917 4.448105 3.259550 2.244994 18 H 3.443966 2.491400 4.302071 4.787576 3.872409 19 H 2.126844 4.302069 2.491403 4.788482 4.664255 20 H 3.220322 4.761265 4.135432 4.963870 3.652831 21 H 3.213370 4.754901 4.128373 6.065727 5.041326 22 H 3.701584 4.136107 4.762808 4.966432 3.209933 23 H 3.692631 4.127679 4.753335 6.066100 4.730092 11 12 13 14 15 11 C 0.000000 12 H 2.972096 0.000000 13 H 3.014490 1.869224 0.000000 14 O 1.403443 2.083543 2.082405 0.000000 15 O 2.260443 2.083547 2.082403 2.333733 0.000000 16 H 2.244992 3.870930 3.923023 3.321119 2.064899 17 H 1.067326 3.870940 3.923008 2.064896 3.321118 18 H 4.663610 4.480043 5.750377 5.213717 3.933003 19 H 3.873314 4.480816 5.751374 3.934100 5.214400 20 H 3.207199 5.056274 5.952356 4.127364 4.726280 21 H 4.728808 5.862413 7.130327 5.409077 5.878293 22 H 3.655849 5.058514 5.954962 4.729150 4.129723 23 H 5.042477 5.862282 7.130787 5.878887 5.409834 16 17 18 19 20 16 H 0.000000 17 H 2.899230 0.000000 18 H 3.617726 5.257491 0.000000 19 H 5.257910 3.618702 5.019245 0.000000 20 H 3.789994 2.788704 4.204315 2.504083 0.000000 21 H 5.132699 4.445845 4.205646 2.508211 1.768252 22 H 2.790996 3.793014 2.503494 4.205598 2.273792 23 H 4.447477 5.134064 2.508814 4.204369 2.879202 21 22 23 21 H 0.000000 22 H 2.877984 0.000000 23 H 2.269159 1.768248 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 -1.602693 1.420967 0.344786 2 6 0 -2.193287 0.771453 -0.871107 3 6 0 -2.194069 -0.771600 -0.870623 4 6 0 -1.602290 -1.420951 0.344779 5 6 0 -1.107008 -0.730854 1.382639 6 6 0 -1.107442 0.731005 1.382752 7 1 0 -0.685007 -1.225224 2.254787 8 1 0 -0.686126 1.225488 2.255166 9 6 0 2.446999 -0.000042 0.800127 10 6 0 1.466884 -0.672694 -1.155826 11 6 0 1.466961 0.672770 -1.155809 12 1 0 1.839283 -0.000023 1.715094 13 1 0 3.535972 -0.000101 0.930717 14 8 0 2.080207 1.166855 0.005854 15 8 0 2.080089 -1.166878 0.005817 16 1 0 1.123254 -1.449548 -1.802048 17 1 0 1.123453 1.449682 -1.802025 18 1 0 -1.602608 -2.509614 0.327243 19 1 0 -1.603636 2.509631 0.327411 20 1 0 -1.647350 1.136280 -1.766014 21 1 0 -3.236287 1.134982 -0.990130 22 1 0 -1.650012 -1.137510 -1.766214 23 1 0 -3.237638 -1.134175 -0.987668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7388597 0.7712931 0.7488394 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.028650965685 2.685237703009 0.651551267107 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 -3.028650965685 2.685237703009 0.651551267107 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 -3.028650965685 2.685237703009 0.651551267107 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.028650965685 2.685237703009 0.651551267107 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -4.144711994121 1.457835735980 -1.646153876813 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 -4.144711994121 1.457835735980 -1.646153876813 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 -4.144711994121 1.457835735980 -1.646153876813 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -4.144711994121 1.457835735980 -1.646153876813 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -4.146190365036 -1.458111840202 -1.645238344964 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 -4.146190365036 -1.458111840202 -1.645238344964 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 -4.146190365036 -1.458111840202 -1.645238344964 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -4.146190365036 -1.458111840202 -1.645238344964 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.027890012007 -2.685209016169 0.651538054975 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 -3.027890012007 -2.685209016169 0.651538054975 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 -3.027890012007 -2.685209016169 0.651538054975 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.027890012007 -2.685209016169 0.651538054975 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.091941778191 -1.381114710084 2.612809814885 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 -2.091941778191 -1.381114710084 2.612809814885 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 -2.091941778191 -1.381114710084 2.612809814885 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.091941778191 -1.381114710084 2.612809814885 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.092762162447 1.381398449872 2.613023287605 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 -2.092762162447 1.381398449872 2.613023287605 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 -2.092762162447 1.381398449872 2.613023287605 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.092762162447 1.381398449872 2.613023287605 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -1.294474987276 -2.315337690761 4.260929357692 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 -1.294474987276 -2.315337690761 4.260929357692 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -1.296590185987 2.315836830738 4.261646404540 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 -1.296590185987 2.315836830738 4.261646404540 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 95 - 95 4.624157933378 -0.000079349465 1.512021629300 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 30 SP 3 bf 96 - 99 4.624157933378 -0.000079349465 1.512021629300 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 31 SP 1 bf 100 - 103 4.624157933378 -0.000079349465 1.512021629300 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 104 - 109 4.624157933378 -0.000079349465 1.512021629300 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 33 S 6 bf 110 - 110 2.772009780236 -1.271208184000 -2.184194213597 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 34 SP 3 bf 111 - 114 2.772009780236 -1.271208184000 -2.184194213597 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 35 SP 1 bf 115 - 118 2.772009780236 -1.271208184000 -2.184194213597 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 36 D 1 bf 119 - 124 2.772009780236 -1.271208184000 -2.184194213597 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 37 S 6 bf 125 - 125 2.772154405989 1.271350296289 -2.184162243408 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 38 SP 3 bf 126 - 129 2.772154405989 1.271350296289 -2.184162243408 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 39 SP 1 bf 130 - 133 2.772154405989 1.271350296289 -2.184162243408 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 40 D 1 bf 134 - 139 2.772154405989 1.271350296289 -2.184162243408 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 41 S 3 bf 140 - 140 3.475741389864 -0.000043397393 3.241057262208 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 42 S 1 bf 141 - 141 3.475741389864 -0.000043397393 3.241057262208 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 142 - 142 6.682018664913 -0.000190851336 1.758800212633 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 143 - 143 6.682018664913 -0.000190851336 1.758800212633 0.1612777588D+00 0.1000000000D+01 Atom O14 Shell 45 S 6 bf 144 - 144 3.931022368812 2.205036688303 0.011061851742 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 O14 Shell 46 SP 3 bf 145 - 148 3.931022368812 2.205036688303 0.011061851742 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 O14 Shell 47 SP 1 bf 149 - 152 3.931022368812 2.205036688303 0.011061851742 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O14 Shell 48 D 1 bf 153 - 158 3.931022368812 2.205036688303 0.011061851742 0.8000000000D+00 0.1000000000D+01 Atom O15 Shell 49 S 6 bf 159 - 159 3.930799235457 -2.205079546679 0.010991634008 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 O15 Shell 50 SP 3 bf 160 - 163 3.930799235457 -2.205079546679 0.010991634008 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 O15 Shell 51 SP 1 bf 164 - 167 3.930799235457 -2.205079546679 0.010991634008 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 52 D 1 bf 168 - 173 3.930799235457 -2.205079546679 0.010991634008 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 2.122642865871 -2.739248959196 -3.405376400616 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 2.122642865871 -2.739248959196 -3.405376400616 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 2.123018956806 2.739501733825 -3.405332999259 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 2.123018956806 2.739501733825 -3.405332999259 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -3.028489603163 -4.742483559237 0.618399971530 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -3.028489603163 -4.742483559237 0.618399971530 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -3.030432331198 4.742514899024 0.618717133785 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -3.030432331198 4.742514899024 0.618717133785 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -3.113040644356 2.147257510554 -3.337282123008 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -3.113040644356 2.147257510554 -3.337282123008 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -6.115695687324 2.144804988813 -1.871075071814 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -6.115695687324 2.144804988813 -1.871075071814 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -3.118071018838 -2.149582825261 -3.337661669260 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 -3.118071018838 -2.149582825261 -3.337661669260 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.118249306163 -2.143280324142 -1.866422214972 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.118249306163 -2.143280324142 -1.866422214972 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 609.9045268839 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= 9.65D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 3407097 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.519453188 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0097 ********************************************************************** 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 -- -19.16769 -19.16768 -10.28979 -10.23151 -10.23071 Alpha occ. eigenvalues -- -10.18733 -10.18714 -10.17945 -10.17944 -10.17583 Alpha occ. eigenvalues -- -10.17550 -1.08450 -0.99523 -0.82784 -0.75963 Alpha occ. eigenvalues -- -0.73684 -0.73547 -0.64064 -0.61347 -0.60681 Alpha occ. eigenvalues -- -0.58521 -0.52902 -0.49953 -0.49466 -0.46635 Alpha occ. eigenvalues -- -0.45219 -0.44223 -0.43043 -0.42092 -0.40666 Alpha occ. eigenvalues -- -0.38429 -0.38099 -0.36096 -0.34974 -0.34417 Alpha occ. eigenvalues -- -0.33377 -0.32714 -0.31520 -0.30055 -0.19834 Alpha occ. eigenvalues -- -0.18601 Alpha virt. eigenvalues -- -0.01744 0.04175 0.07923 0.10451 0.10503 Alpha virt. eigenvalues -- 0.10896 0.11655 0.13039 0.13416 0.13626 Alpha virt. eigenvalues -- 0.16073 0.16097 0.16915 0.17952 0.18984 Alpha virt. eigenvalues -- 0.19721 0.19852 0.23687 0.24333 0.25645 Alpha virt. eigenvalues -- 0.27592 0.32935 0.34986 0.39116 0.42364 Alpha virt. eigenvalues -- 0.45995 0.48656 0.49536 0.50612 0.52958 Alpha virt. eigenvalues -- 0.53762 0.53824 0.54369 0.56005 0.58671 Alpha virt. eigenvalues -- 0.59202 0.60555 0.60873 0.63022 0.64589 Alpha virt. eigenvalues -- 0.67250 0.68325 0.70194 0.70603 0.73042 Alpha virt. eigenvalues -- 0.74673 0.76355 0.78516 0.81307 0.82482 Alpha virt. eigenvalues -- 0.82522 0.82915 0.85256 0.85963 0.87152 Alpha virt. eigenvalues -- 0.88345 0.88442 0.91355 0.91861 0.93568 Alpha virt. eigenvalues -- 0.93864 0.94984 0.95105 0.95647 0.95685 Alpha virt. eigenvalues -- 0.99471 1.03012 1.06462 1.07819 1.08333 Alpha virt. eigenvalues -- 1.09623 1.15870 1.18475 1.20816 1.21571 Alpha virt. eigenvalues -- 1.22164 1.27301 1.33768 1.37116 1.41050 Alpha virt. eigenvalues -- 1.41809 1.45806 1.46878 1.49862 1.50835 Alpha virt. eigenvalues -- 1.51966 1.56488 1.58500 1.69957 1.70037 Alpha virt. eigenvalues -- 1.71051 1.74761 1.84331 1.84735 1.87773 Alpha virt. eigenvalues -- 1.89283 1.89897 1.90685 1.92091 1.92262 Alpha virt. eigenvalues -- 1.94925 1.99121 2.00659 2.02298 2.05112 Alpha virt. eigenvalues -- 2.05603 2.13458 2.15736 2.18081 2.18304 Alpha virt. eigenvalues -- 2.19754 2.20478 2.23552 2.24033 2.27750 Alpha virt. eigenvalues -- 2.34235 2.35714 2.37021 2.39584 2.44231 Alpha virt. eigenvalues -- 2.49683 2.52679 2.55886 2.56440 2.59805 Alpha virt. eigenvalues -- 2.64431 2.67149 2.68113 2.71400 2.71781 Alpha virt. eigenvalues -- 2.73258 2.77631 2.83859 2.88269 2.98723 Alpha virt. eigenvalues -- 3.10312 3.23434 3.93410 3.99714 4.10401 Alpha virt. eigenvalues -- 4.16755 4.19043 4.20086 4.31144 4.36429 Alpha virt. eigenvalues -- 4.40167 4.41824 4.68761 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16769 -19.16768 -10.28979 -10.23151 -10.23071 1 1 C 1S 0.00001 -0.00001 0.00002 -0.00008 -0.00009 2 2S 0.00004 -0.00003 0.00005 -0.00007 -0.00010 3 2PX 0.00000 0.00000 0.00001 -0.00009 -0.00009 4 2PY 0.00000 0.00000 -0.00001 0.00003 0.00006 5 2PZ -0.00001 0.00001 -0.00001 0.00003 0.00003 6 3S -0.00042 0.00028 -0.00051 0.00039 0.00025 7 3PX -0.00007 0.00003 -0.00012 0.00015 0.00012 8 3PY 0.00020 -0.00009 0.00020 -0.00004 -0.00004 9 3PZ 0.00000 0.00002 -0.00016 -0.00007 -0.00004 10 4XX 0.00001 -0.00001 0.00002 -0.00007 -0.00010 11 4YY 0.00001 -0.00001 0.00002 -0.00008 -0.00009 12 4ZZ 0.00001 -0.00001 0.00001 -0.00006 -0.00007 13 4XY 0.00001 0.00000 0.00001 -0.00001 -0.00001 14 4XZ -0.00001 0.00001 -0.00001 0.00002 0.00003 15 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 16 2 C 1S 0.00000 0.00000 0.00000 -0.00002 -0.00003 17 2S -0.00002 0.00001 -0.00001 0.00002 -0.00003 18 2PX 0.00000 -0.00001 0.00001 -0.00008 -0.00006 19 2PY 0.00000 0.00000 0.00001 0.00002 0.00001 20 2PZ 0.00001 0.00000 0.00001 -0.00001 -0.00002 21 3S 0.00025 -0.00009 0.00004 -0.00023 0.00006 22 3PX 0.00005 0.00001 0.00001 0.00014 0.00024 23 3PY -0.00007 0.00003 -0.00004 -0.00008 -0.00018 24 3PZ 0.00009 -0.00006 0.00005 -0.00002 0.00001 25 4XX 0.00000 0.00000 0.00000 -0.00003 -0.00004 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00001 0.00001 -0.00001 28 4XY 0.00000 0.00000 0.00000 0.00002 -0.00001 29 4XZ 0.00000 0.00000 0.00001 -0.00002 -0.00001 30 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 31 3 C 1S 0.00000 0.00000 0.00000 -0.00002 0.00003 32 2S 0.00003 0.00000 -0.00001 0.00002 0.00003 33 2PX -0.00001 -0.00001 0.00001 -0.00008 0.00006 34 2PY 0.00000 0.00000 -0.00001 -0.00002 0.00001 35 2PZ -0.00001 0.00000 0.00001 -0.00001 0.00002 36 3S -0.00026 0.00006 0.00004 -0.00024 -0.00006 37 3PX -0.00004 0.00003 0.00002 0.00014 -0.00024 38 3PY -0.00007 0.00001 0.00004 0.00008 -0.00018 39 3PZ -0.00010 0.00000 0.00005 -0.00002 -0.00001 40 4XX 0.00000 0.00000 0.00000 -0.00003 0.00004 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00001 0.00001 0.00001 43 4XY 0.00000 0.00000 0.00000 -0.00002 -0.00001 44 4XZ -0.00001 0.00000 0.00001 -0.00002 0.00001 45 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00001 46 4 C 1S -0.00001 0.00000 0.00002 -0.00008 0.00009 47 2S -0.00005 0.00000 0.00005 -0.00007 0.00010 48 2PX 0.00000 0.00000 0.00001 -0.00009 0.00009 49 2PY -0.00001 0.00000 0.00001 -0.00003 0.00006 50 2PZ 0.00002 0.00001 -0.00001 0.00003 -0.00003 51 3S 0.00051 0.00001 -0.00051 0.00039 -0.00025 52 3PX 0.00008 -0.00001 -0.00012 0.00015 -0.00012 53 3PY 0.00022 -0.00003 -0.00020 0.00004 -0.00004 54 3PZ 0.00001 0.00001 -0.00016 -0.00007 0.00004 55 4XX -0.00001 0.00000 0.00002 -0.00007 0.00010 56 4YY -0.00002 0.00000 0.00002 -0.00008 0.00009 57 4ZZ -0.00002 0.00000 0.00001 -0.00006 0.00007 58 4XY 0.00000 0.00000 -0.00001 0.00001 -0.00001 59 4XZ 0.00001 0.00000 -0.00001 0.00002 -0.00003 60 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00001 61 5 C 1S 0.00001 0.00000 -0.00003 -0.00005 0.00008 62 2S 0.00004 -0.00001 -0.00006 -0.00002 0.00012 63 2PX 0.00003 0.00000 -0.00003 -0.00004 0.00004 64 2PY -0.00001 -0.00002 0.00000 0.00000 -0.00001 65 2PZ -0.00001 0.00000 0.00000 0.00006 -0.00007 66 3S -0.00053 0.00005 0.00065 0.00002 -0.00076 67 3PX -0.00001 0.00002 -0.00003 0.00003 -0.00006 68 3PY -0.00002 0.00008 -0.00018 0.00001 -0.00036 69 3PZ 0.00025 -0.00003 -0.00014 -0.00005 0.00031 70 4XX 0.00004 0.00000 -0.00006 -0.00004 0.00009 71 4YY 0.00002 0.00000 -0.00003 -0.00003 0.00005 72 4ZZ 0.00001 -0.00001 -0.00002 -0.00004 0.00006 73 4XY -0.00001 0.00000 0.00000 0.00001 -0.00003 74 4XZ -0.00001 -0.00001 0.00001 0.00001 -0.00002 75 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 76 6 C 1S -0.00001 0.00000 -0.00003 -0.00005 -0.00008 77 2S -0.00004 0.00001 -0.00006 -0.00002 -0.00012 78 2PX -0.00003 0.00002 -0.00003 -0.00004 -0.00004 79 2PY 0.00000 0.00002 0.00000 0.00000 -0.00001 80 2PZ 0.00001 -0.00001 0.00000 0.00006 0.00007 81 3S 0.00047 -0.00024 0.00065 0.00002 0.00076 82 3PX 0.00002 0.00001 -0.00003 0.00003 0.00006 83 3PY -0.00006 -0.00006 0.00018 -0.00001 -0.00036 84 3PZ -0.00022 0.00010 -0.00014 -0.00005 -0.00031 85 4XX -0.00003 0.00002 -0.00006 -0.00004 -0.00009 86 4YY -0.00002 0.00001 -0.00003 -0.00003 -0.00005 87 4ZZ -0.00001 0.00000 -0.00002 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0.00000 181 182 183 184 185 181 2S 0.16238 182 20 H 1S -0.00019 0.21475 183 2S -0.00039 0.11572 0.16635 184 21 H 1S -0.00018 -0.00044 -0.00765 0.21419 185 2S -0.00019 -0.00775 -0.02407 0.11515 0.16239 186 22 H 1S 0.00000 -0.00006 -0.00214 0.00000 0.00042 187 2S -0.00014 -0.00214 -0.00882 0.00045 0.00423 188 23 H 1S 0.00000 0.00000 0.00045 -0.00006 -0.00206 189 2S -0.00014 0.00042 0.00424 -0.00206 -0.00845 186 187 188 189 186 22 H 1S 0.21475 187 2S 0.11572 0.16630 188 23 H 1S -0.00044 -0.00765 0.21419 189 2S -0.00775 -0.02407 0.11515 0.16239 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.70874 3 2PX 0.59970 4 2PY 0.73979 5 2PZ 0.71407 6 3S 0.52485 7 3PX 0.37276 8 3PY 0.22628 9 3PZ 0.21927 10 4XX -0.01926 11 4YY 0.01429 12 4ZZ -0.00326 13 4XY 0.00300 14 4XZ 0.00617 15 4YZ 0.00801 16 2 C 1S 1.99214 17 2S 0.67993 18 2PX 0.71006 19 2PY 0.69112 20 2PZ 0.70746 21 3S 0.59237 22 3PX 0.32998 23 3PY 0.26286 24 3PZ 0.31082 25 4XX 0.00499 26 4YY -0.00210 27 4ZZ 0.00142 28 4XY 0.00709 29 4XZ 0.00713 30 4YZ 0.00800 31 3 C 1S 1.99214 32 2S 0.67993 33 2PX 0.71005 34 2PY 0.69112 35 2PZ 0.70746 36 3S 0.59238 37 3PX 0.33004 38 3PY 0.26287 39 3PZ 0.31076 40 4XX 0.00500 41 4YY -0.00210 42 4ZZ 0.00144 43 4XY 0.00708 44 4XZ 0.00710 45 4YZ 0.00801 46 4 C 1S 1.99192 47 2S 0.70874 48 2PX 0.59978 49 2PY 0.73980 50 2PZ 0.71399 51 3S 0.52485 52 3PX 0.37263 53 3PY 0.22629 54 3PZ 0.21939 55 4XX -0.01925 56 4YY 0.01429 57 4ZZ -0.00327 58 4XY 0.00301 59 4XZ 0.00617 60 4YZ 0.00801 61 5 C 1S 1.99189 62 2S 0.70843 63 2PX 0.61167 64 2PY 0.73646 65 2PZ 0.72758 66 3S 0.49938 67 3PX 0.39134 68 3PY 0.19321 69 3PZ 0.24476 70 4XX -0.01847 71 4YY 0.00185 72 4ZZ 0.00372 73 4XY 0.00659 74 4XZ 0.00513 75 4YZ 0.01085 76 6 C 1S 1.99189 77 2S 0.70843 78 2PX 0.61160 79 2PY 0.73646 80 2PZ 0.72765 81 3S 0.49938 82 3PX 0.39137 83 3PY 0.19321 84 3PZ 0.24472 85 4XX -0.01848 86 4YY 0.00185 87 4ZZ 0.00374 88 4XY 0.00658 89 4XZ 0.00512 90 4YZ 0.01086 91 7 H 1S 0.53428 92 2S 0.34585 93 8 H 1S 0.53428 94 2S 0.34585 95 9 C 1S 1.99199 96 2S 0.71479 97 2PX 0.76605 98 2PY 0.51528 99 2PZ 0.67472 100 3S 0.47393 101 3PX 0.27239 102 3PY 0.10718 103 3PZ 0.20377 104 4XX 0.01359 105 4YY 0.00067 106 4ZZ 0.00701 107 4XY 0.01161 108 4XZ 0.01316 109 4YZ 0.02115 110 10 C 1S 1.99169 111 2S 0.71046 112 2PX 0.63711 113 2PY 0.76855 114 2PZ 0.61987 115 3S 0.45339 116 3PX 0.37336 117 3PY 0.15637 118 3PZ 0.18411 119 4XX -0.01890 120 4YY 0.01123 121 4ZZ 0.00209 122 4XY 0.01107 123 4XZ 0.00967 124 4YZ 0.01759 125 11 C 1S 1.99169 126 2S 0.71046 127 2PX 0.63710 128 2PY 0.76856 129 2PZ 0.61987 130 3S 0.45339 131 3PX 0.37335 132 3PY 0.15637 133 3PZ 0.18410 134 4XX -0.01890 135 4YY 0.01124 136 4ZZ 0.00209 137 4XY 0.01107 138 4XZ 0.00968 139 4YZ 0.01759 140 12 H 1S 0.53872 141 2S 0.31117 142 13 H 1S 0.53884 143 2S 0.30739 144 14 O 1S 1.99242 145 2S 0.90308 146 2PX 1.06955 147 2PY 0.95053 148 2PZ 0.87493 149 3S 1.01137 150 3PX 0.64186 151 3PY 0.56889 152 3PZ 0.46615 153 4XX -0.01012 154 4YY -0.00024 155 4ZZ 0.00541 156 4XY 0.00486 157 4XZ 0.00404 158 4YZ 0.00917 159 15 O 1S 1.99242 160 2S 0.90308 161 2PX 1.06954 162 2PY 0.95053 163 2PZ 0.87493 164 3S 1.01137 165 3PX 0.64186 166 3PY 0.56890 167 3PZ 0.46614 168 4XX -0.01012 169 4YY -0.00024 170 4ZZ 0.00541 171 4XY 0.00486 172 4XZ 0.00404 173 4YZ 0.00917 174 16 H 1S 0.53169 175 2S 0.30824 176 17 H 1S 0.53170 177 2S 0.30824 178 18 H 1S 0.53332 179 2S 0.34428 180 19 H 1S 0.53332 181 2S 0.34428 182 20 H 1S 0.52695 183 2S 0.33464 184 21 H 1S 0.52585 185 2S 0.32962 186 22 H 1S 0.52696 187 2S 0.33464 188 23 H 1S 0.52584 189 2S 0.32960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.890422 0.374095 -0.028042 -0.030630 -0.029420 0.676575 2 C 0.374095 5.061594 0.339960 -0.028045 -0.033234 -0.022524 3 C -0.028042 0.339960 5.061580 0.374078 -0.022524 -0.033232 4 C -0.030630 -0.028045 0.374078 4.890414 0.676576 -0.029424 5 C -0.029420 -0.033234 -0.022524 0.676576 4.826241 0.415638 6 C 0.676575 -0.022524 -0.033232 -0.029424 0.415638 4.826230 7 H 0.006498 -0.000129 0.006606 -0.049092 0.361490 -0.051778 8 H -0.049096 0.006606 -0.000129 0.006498 -0.051776 0.361491 9 C 0.000058 -0.000016 -0.000016 0.000058 -0.000210 -0.000210 10 C -0.000640 0.000021 -0.000957 0.002715 0.001363 -0.001199 11 C 0.002708 -0.000965 0.000023 -0.000636 -0.001206 0.001374 12 H 0.000190 0.000019 0.000018 0.000191 0.000720 0.000721 13 H 0.000003 0.000000 0.000000 0.000003 0.000058 0.000058 14 O -0.000712 -0.000054 -0.000010 0.000016 -0.000119 0.001184 15 O 0.000016 -0.000010 -0.000054 -0.000715 0.001188 -0.000120 16 H 0.000008 -0.000066 0.000156 -0.000010 -0.000074 0.000001 17 H -0.000012 0.000155 -0.000065 0.000008 0.000001 -0.000074 18 H 0.000072 0.004683 -0.057088 0.360422 -0.035562 0.005699 19 H 0.360421 -0.057085 0.004683 0.000072 0.005699 -0.035564 20 H -0.035363 0.361163 -0.032767 0.001844 0.001434 -0.001585 21 H -0.034417 0.363004 -0.033145 0.001772 0.001529 -0.001832 22 H 0.001853 -0.032759 0.361208 -0.035323 -0.001560 0.001428 23 H 0.001761 -0.033148 0.363001 -0.034443 -0.001859 0.001536 7 8 9 10 11 12 1 C 0.006498 -0.049096 0.000058 -0.000640 0.002708 0.000190 2 C -0.000129 0.006606 -0.000016 0.000021 -0.000965 0.000019 3 C 0.006606 -0.000129 -0.000016 -0.000957 0.000023 0.000018 4 C -0.049092 0.006498 0.000058 0.002715 -0.000636 0.000191 5 C 0.361490 -0.051776 -0.000210 0.001363 -0.001206 0.000720 6 C -0.051778 0.361491 -0.000210 -0.001199 0.001374 0.000721 7 H 0.620747 -0.006485 -0.000190 0.000021 0.000035 0.001049 8 H -0.006485 0.620752 -0.000190 0.000035 0.000021 0.001047 9 C -0.000190 -0.000190 4.663015 -0.055657 -0.055658 0.354433 10 C 0.000021 0.000035 -0.055657 4.817536 0.617579 0.005275 11 C 0.000035 0.000021 -0.055658 0.617579 4.817532 0.005273 12 H 0.001049 0.001047 0.354433 0.005275 0.005273 0.631333 13 H -0.000005 -0.000005 0.360495 0.004975 0.004976 -0.061799 14 O -0.000017 0.000000 0.254356 -0.039726 0.242534 -0.044116 15 O 0.000001 -0.000017 0.254356 0.242526 -0.039722 -0.044118 16 H -0.000005 0.000000 0.006347 0.372754 -0.040905 -0.000169 17 H 0.000000 -0.000005 0.006346 -0.040905 0.372750 -0.000169 18 H -0.008144 -0.000159 0.000005 -0.000114 -0.000008 -0.000007 19 H -0.000159 -0.008144 0.000005 -0.000008 -0.000114 -0.000007 20 H 0.000014 -0.000170 -0.000008 0.000482 0.001467 0.000002 21 H 0.000013 -0.000173 0.000000 0.000032 0.000092 0.000001 22 H -0.000170 0.000014 -0.000008 0.001453 0.000475 0.000002 23 H -0.000173 0.000013 0.000000 0.000092 0.000032 0.000001 13 14 15 16 17 18 1 C 0.000003 -0.000712 0.000016 0.000008 -0.000012 0.000072 2 C 0.000000 -0.000054 -0.000010 -0.000066 0.000155 0.004683 3 C 0.000000 -0.000010 -0.000054 0.000156 -0.000065 -0.057088 4 C 0.000003 0.000016 -0.000715 -0.000010 0.000008 0.360422 5 C 0.000058 -0.000119 0.001188 -0.000074 0.000001 -0.035562 6 C 0.000058 0.001184 -0.000120 0.000001 -0.000074 0.005699 7 H -0.000005 -0.000017 0.000001 -0.000005 0.000000 -0.008144 8 H -0.000005 0.000000 -0.000017 0.000000 -0.000005 -0.000159 9 C 0.360495 0.254356 0.254356 0.006347 0.006346 0.000005 10 C 0.004975 -0.039726 0.242526 0.372754 -0.040905 -0.000114 11 C 0.004976 0.242534 -0.039722 -0.040905 0.372750 -0.000008 12 H -0.061799 -0.044116 -0.044118 -0.000169 -0.000169 -0.000007 13 H 0.618721 -0.040436 -0.040436 -0.000189 -0.000189 0.000000 14 O -0.040436 8.192269 -0.038530 0.002650 -0.037367 0.000000 15 O -0.040436 -0.038530 8.192278 -0.037368 0.002650 0.000006 16 H -0.000189 0.002650 -0.037368 0.534581 0.000583 0.000042 17 H -0.000189 -0.037367 0.002650 0.000583 0.534572 0.000000 18 H 0.000000 0.000000 0.000006 0.000042 0.000000 0.609651 19 H 0.000000 0.000006 0.000000 0.000000 0.000042 0.000008 20 H 0.000000 -0.000026 -0.000009 -0.000057 0.001674 -0.000148 21 H 0.000000 -0.000002 0.000000 0.000001 -0.000008 -0.000149 22 H 0.000000 -0.000009 -0.000026 0.001665 -0.000057 -0.000951 23 H 0.000000 0.000000 -0.000002 -0.000008 0.000001 -0.000650 19 20 21 22 23 1 C 0.360421 -0.035363 -0.034417 0.001853 0.001761 2 C -0.057085 0.361163 0.363004 -0.032759 -0.033148 3 C 0.004683 -0.032767 -0.033145 0.361208 0.363001 4 C 0.000072 0.001844 0.001772 -0.035323 -0.034443 5 C 0.005699 0.001434 0.001529 -0.001560 -0.001859 6 C -0.035564 -0.001585 -0.001832 0.001428 0.001536 7 H -0.000159 0.000014 0.000013 -0.000170 -0.000173 8 H -0.008144 -0.000170 -0.000173 0.000014 0.000013 9 C 0.000005 -0.000008 0.000000 -0.000008 0.000000 10 C -0.000008 0.000482 0.000032 0.001453 0.000092 11 C -0.000114 0.001467 0.000092 0.000475 0.000032 12 H -0.000007 0.000002 0.000001 0.000002 0.000001 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000006 -0.000026 -0.000002 -0.000009 0.000000 15 O 0.000000 -0.000009 0.000000 -0.000026 -0.000002 16 H 0.000000 -0.000057 0.000001 0.001665 -0.000008 17 H 0.000042 0.001674 -0.000008 -0.000057 0.000001 18 H 0.000008 -0.000148 -0.000149 -0.000951 -0.000650 19 H 0.609654 -0.000933 -0.000669 -0.000148 -0.000149 20 H -0.000933 0.612543 -0.039911 -0.013167 0.005114 21 H -0.000669 -0.039911 0.606872 0.005101 -0.012634 22 H -0.000148 -0.013167 0.005101 0.612492 -0.039916 23 H -0.000149 0.005114 -0.012634 -0.039916 0.606874 Mulliken charges: 1 1 C -0.106348 2 C -0.303266 3 C -0.303285 4 C -0.106349 5 C -0.114392 6 C -0.114391 7 H 0.119873 8 H 0.119871 9 C 0.212689 10 C 0.072347 11 C 0.072343 12 H 0.150110 13 H 0.153772 14 O -0.491892 15 O -0.491895 16 H 0.160064 17 H 0.160069 18 H 0.122393 19 H 0.122392 20 H 0.138409 21 H 0.144523 22 H 0.138405 23 H 0.144557 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016044 2 C -0.020333 3 C -0.020323 4 C 0.016044 5 C 0.005481 6 C 0.005480 9 C 0.516571 10 C 0.232411 11 C 0.232411 14 O -0.491892 15 O -0.491895 Electronic spatial extent (au): = 1775.8292 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5781 Y= -0.0001 Z= -0.7142 Tot= 0.9189 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.3886 YY= -65.6824 ZZ= -59.8699 XY= -0.0009 XZ= 4.1027 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4083 YY= -1.7021 ZZ= 4.1104 XY= -0.0009 XZ= 4.1027 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.1905 YYY= 0.0005 ZZZ= 1.2623 XYY= -5.0017 XXY= 0.0014 XXZ= 2.1339 XZZ= 13.7224 YZZ= 0.0006 YYZ= -5.6878 XYZ= -0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1368.6966 YYYY= -463.5962 ZZZZ= -443.4548 XXXY= -0.0090 XXXZ= 54.0204 YYYX= -0.0084 YYYZ= 0.0033 ZZZX= 8.1482 ZZZY= 0.0111 XXYY= -333.3293 XXZZ= -316.9953 YYZZ= -145.5185 XXYZ= -0.0069 YYXZ= -3.7810 ZZXY= -0.0030 N-N= 6.099045268839D+02 E-N=-2.384853779433D+03 KE= 4.957135077788D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.167686 29.027834 2 O -19.167683 29.027799 3 O -10.289786 15.889777 4 O -10.231510 15.875492 5 O -10.230707 15.888338 6 O -10.187334 15.881987 7 O -10.187142 15.888962 8 O -10.179448 15.880425 9 O -10.179444 15.878968 10 O -10.175835 15.878155 11 O -10.175503 15.886099 12 O -1.084503 2.291942 13 O -0.995232 2.777584 14 O -0.827838 1.427380 15 O -0.759633 1.736796 16 O -0.736844 1.476623 17 O -0.735467 1.564069 18 O -0.640643 1.924164 19 O -0.613475 1.445691 20 O -0.606806 1.716224 21 O -0.585210 1.398073 22 O -0.529020 1.296758 23 O -0.499532 1.007364 24 O -0.494661 1.129752 25 O -0.466349 1.319803 26 O -0.452195 0.889977 27 O -0.442232 1.660120 28 O -0.430426 1.794230 29 O -0.420917 1.388940 30 O -0.406662 1.221560 31 O -0.384294 1.894677 32 O -0.380994 1.346988 33 O -0.360961 1.039774 34 O -0.349741 1.388479 35 O -0.344165 2.502974 36 O -0.333771 2.223400 37 O -0.327139 1.388883 38 O -0.315201 1.357113 39 O -0.300553 1.045339 40 O -0.198336 1.213484 41 O -0.186015 1.984759 42 V -0.017435 1.241911 43 V 0.041749 1.634756 44 V 0.079233 0.906075 45 V 0.104506 1.752961 46 V 0.105029 0.916678 47 V 0.108963 1.518466 48 V 0.116552 1.037911 49 V 0.130394 1.834872 50 V 0.134160 0.983395 51 V 0.136258 1.227248 52 V 0.160729 1.179332 53 V 0.160969 1.271212 54 V 0.169149 1.956147 55 V 0.179522 1.359223 56 V 0.189843 1.524608 57 V 0.197208 1.690245 58 V 0.198518 1.214020 59 V 0.236867 1.338568 60 V 0.243333 1.312747 61 V 0.256445 1.365061 62 V 0.275917 1.698898 63 V 0.329348 1.946294 64 V 0.349860 1.467472 65 V 0.391157 2.251698 66 V 0.423644 1.744540 67 V 0.459949 2.129443 68 V 0.486561 1.633358 69 V 0.495357 1.788957 70 V 0.506123 2.317790 71 V 0.529575 2.302877 72 V 0.537621 1.830573 73 V 0.538245 2.223855 74 V 0.543687 2.168209 75 V 0.560049 1.984285 76 V 0.586705 1.839026 77 V 0.592018 2.207021 78 V 0.605545 1.959813 79 V 0.608735 2.361681 80 V 0.630219 2.294260 81 V 0.645894 2.374099 82 V 0.672504 1.965669 83 V 0.683247 2.469419 84 V 0.701936 2.079087 85 V 0.706034 2.353013 86 V 0.730418 2.218306 87 V 0.746729 2.452080 88 V 0.763550 2.424921 89 V 0.785164 2.335391 90 V 0.813067 2.429240 91 V 0.824825 2.657365 92 V 0.825216 2.607903 93 V 0.829150 2.373828 94 V 0.852562 2.720902 95 V 0.859629 2.595600 96 V 0.871516 2.749302 97 V 0.883452 2.671630 98 V 0.884420 2.632031 99 V 0.913554 2.460369 100 V 0.918609 2.406251 101 V 0.935679 2.130059 102 V 0.938638 2.596622 103 V 0.949842 2.627355 104 V 0.951046 2.546808 105 V 0.956465 2.578388 106 V 0.956849 2.741020 107 V 0.994708 3.147121 108 V 1.030118 2.824908 109 V 1.064615 2.378990 110 V 1.078189 2.896110 111 V 1.083335 2.436199 112 V 1.096232 2.548968 113 V 1.158701 2.731540 114 V 1.184745 2.444630 115 V 1.208159 2.445103 116 V 1.215705 2.353016 117 V 1.221639 2.548464 118 V 1.273013 2.397104 119 V 1.337682 2.406876 120 V 1.371157 3.011286 121 V 1.410499 2.683804 122 V 1.418085 2.503166 123 V 1.458057 2.691839 124 V 1.468781 2.620243 125 V 1.498616 2.569147 126 V 1.508350 2.648532 127 V 1.519656 2.714070 128 V 1.564875 2.867874 129 V 1.585005 2.694879 130 V 1.699566 2.896357 131 V 1.700373 2.950761 132 V 1.710512 2.989026 133 V 1.747611 2.837853 134 V 1.843307 2.966943 135 V 1.847354 3.116279 136 V 1.877726 3.327540 137 V 1.892834 3.248028 138 V 1.898969 3.169282 139 V 1.906853 3.421447 140 V 1.920913 3.867764 141 V 1.922622 3.448408 142 V 1.949250 3.429411 143 V 1.991210 3.304808 144 V 2.006589 3.389953 145 V 2.022985 3.519135 146 V 2.051121 3.751501 147 V 2.056027 3.492906 148 V 2.134578 3.617154 149 V 2.157363 3.475200 150 V 2.180810 3.641264 151 V 2.183039 3.628298 152 V 2.197538 3.470092 153 V 2.204781 3.489157 154 V 2.235518 3.449293 155 V 2.240329 3.535857 156 V 2.277497 3.744469 157 V 2.342348 3.584631 158 V 2.357136 3.665766 159 V 2.370212 3.658902 160 V 2.395841 3.678746 161 V 2.442312 3.819669 162 V 2.496829 3.883563 163 V 2.526791 3.765521 164 V 2.558860 4.226534 165 V 2.564398 4.304770 166 V 2.598054 3.867700 167 V 2.644312 4.226931 168 V 2.671486 4.652571 169 V 2.681134 4.304141 170 V 2.714003 4.241871 171 V 2.717809 4.244242 172 V 2.732581 4.447324 173 V 2.776313 4.824020 174 V 2.838590 4.593297 175 V 2.882694 4.581794 176 V 2.987227 4.850353 177 V 3.103117 4.800272 178 V 3.234340 5.031708 179 V 3.934102 10.568856 180 V 3.997142 10.829878 181 V 4.104015 10.262367 182 V 4.167553 10.221235 183 V 4.190428 10.216580 184 V 4.200862 10.115542 185 V 4.311438 10.216488 186 V 4.364293 10.192005 187 V 4.401669 10.242619 188 V 4.418236 10.301785 189 V 4.687613 10.562023 Total kinetic energy from orbitals= 4.957135077788D+02 1|1| IMPERIAL COLLEGE-CHWS-270|SP|RB3LYP|6-31G(d)|C9H12O2|AS6115|22-Fe b-2018|0||# b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine p op=full gfprint||reactants energy||0,1|C,0,-1.558116,1.420955,0.629403 |C,0,-2.359503,0.771423,-0.459152|C,0,-2.360168,-0.77163,-0.458519|C,0 ,-1.557691,-1.420963,0.62935|C,0,-0.882335,-0.73085,1.560119|C,0,-0.88 2757,0.731009,1.560295|H,0,-0.309097,-1.225206,2.341232|H,0,-0.310155, 1.225506,2.341785|C,0,2.506994,-0.000013,0.342458|C,0,1.188281,-0.6726 96,-1.403203|C,0,1.188345,0.672768,-1.403213|H,0,2.075368,0.000011,1.3 52498|H,0,3.601587,-0.000061,0.273306|O,0,2.002171,1.166872,-0.372097| O,0,2.002073,-1.166861,-0.37209|H,0,0.733117,-1.44956,-1.976347|H,0,0. 733286,1.44967,-1.976388|H,0,-1.561173,-2.509626,0.612173|H,0,-1.56220 7,2.509619,0.612477|H,0,-1.984995,1.136244,-1.43826|H,0,-3.406791,1.13 4941,-0.38697|H,0,-1.987625,-1.137546,-1.437953|H,0,-3.407649,-1.13421 6,-0.384282||Version=EM64W-G09RevD.01|State=1-A|HF=-500.5194532|RMSD=6 .438e-009|Dipole=-0.2746645,-0.0000562,-0.2350543|Quadrupole=-0.542506 ,-1.2654703,1.8079763,-0.0005835,3.7141736,0.0005221|PG=C01 [X(C9H12O2 )]||@ THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 1 minutes 19.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 14:48:57 2018.