Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5796. 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 08-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\gcf14 exo b3lyp ts jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop=full gf print ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.67183 -0.0774 0. C -1.67193 -1.48515 0.00009 C -2.58758 -2.14568 0.80505 C -2.98919 -1.5601 2.14349 C -2.98924 -0.00193 2.14333 C -2.58739 0.58338 0.80485 H -1.1321 0.46302 -0.77526 H -1.1323 -2.02576 -0.77512 H -2.69305 -3.22585 0.7146 H -3.96254 -1.96455 2.44222 H -3.96269 0.40253 2.4417 H -2.6927 1.66355 0.71422 H -2.27415 0.361 2.89465 H -2.27387 -1.92282 2.89468 C -4.54003 -1.47583 -0.24421 C -4.54002 -0.08661 -0.24434 C -6.1856 -0.7811 1.14539 O -5.5974 -1.92908 0.5411 H -4.28777 -2.1259 -1.06536 H -4.28772 0.56332 -1.06558 H -7.26902 -0.78112 0.96702 O -5.59739 0.36677 0.54089 H -5.98141 -0.78101 2.22492 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.671827 -0.077399 0.000000 2 6 0 -1.671931 -1.485153 0.000093 3 6 0 -2.587585 -2.145675 0.805049 4 6 0 -2.989194 -1.560102 2.143485 5 6 0 -2.989244 -0.001925 2.143328 6 6 0 -2.587392 0.583382 0.804852 7 1 0 -1.132100 0.463024 -0.775264 8 1 0 -1.132305 -2.025757 -0.775115 9 1 0 -2.693053 -3.225846 0.714601 10 1 0 -3.962542 -1.964547 2.442219 11 1 0 -3.962695 0.402531 2.441704 12 1 0 -2.692702 1.663553 0.714215 13 1 0 -2.274154 0.360999 2.894649 14 1 0 -2.273869 -1.922821 2.894683 15 6 0 -4.540029 -1.475833 -0.244212 16 6 0 -4.540023 -0.086613 -0.244341 17 6 0 -6.185605 -0.781102 1.145389 18 8 0 -5.597398 -1.929077 0.541096 19 1 0 -4.287767 -2.125898 -1.065364 20 1 0 -4.287725 0.563324 -1.065584 21 1 0 -7.269018 -0.781116 0.967020 22 8 0 -5.597393 0.366769 0.540885 23 1 0 -5.981409 -0.781006 2.224916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407754 0.000000 3 C 2.400934 1.386602 0.000000 4 C 2.920341 2.516928 1.515123 0.000000 5 C 2.516970 2.920400 2.558903 1.558177 0.000000 6 C 1.386606 2.400946 2.729057 2.558888 1.515120 7 H 1.088300 2.165177 3.379517 4.007609 3.490464 8 H 2.165176 1.088300 2.151543 3.490429 4.007671 9 H 3.386189 2.140847 1.089070 2.214523 3.538737 10 H 3.843584 3.382410 2.145609 1.095547 2.211002 11 H 3.382355 3.843490 3.326097 2.211010 1.095545 12 H 2.140842 3.386192 3.811761 3.538739 2.214524 13 H 2.988977 3.485600 3.278427 2.183153 1.098886 14 H 3.485287 2.988734 2.124771 1.098887 2.183148 15 C 3.200287 2.878499 2.315529 2.848383 3.205883 16 C 2.878600 3.200252 3.025388 3.205925 2.848342 17 C 4.709703 4.709633 3.863113 3.438034 3.437982 18 O 4.373969 3.987361 3.029119 3.083265 3.617116 19 H 3.489196 2.896265 2.527737 3.507582 4.061173 20 H 2.896363 3.489169 3.705188 4.061188 3.507517 21 H 5.723538 5.723460 4.878942 4.506416 4.506363 22 O 3.987469 4.373937 3.929517 3.617162 3.083213 23 H 4.900797 4.900741 3.923823 3.093052 3.093004 6 7 8 9 10 6 C 0.000000 7 H 2.151541 0.000000 8 H 3.379524 2.488781 0.000000 9 H 3.811762 4.273644 2.468887 0.000000 10 H 3.326252 4.925109 4.285467 2.487397 0.000000 11 H 2.145565 4.285418 4.924999 4.214261 2.367078 12 H 1.089071 2.468865 4.273634 4.889399 4.214451 13 H 2.124811 3.844861 4.524112 4.218239 2.909211 14 H 3.278223 4.523760 3.844630 2.574169 1.748737 15 C 3.025507 3.956661 3.492400 2.719042 2.790922 16 C 2.315700 3.492552 3.956582 3.766384 3.328322 17 C 3.863278 5.547492 5.547373 4.284889 2.832723 18 O 3.929651 5.233912 4.656051 3.185425 2.507644 19 H 3.705291 4.092054 3.170365 2.630831 3.526322 20 H 2.527858 3.170539 4.091991 4.479938 4.335961 21 H 4.879116 6.499631 6.499493 5.194216 3.809134 22 O 3.029308 4.656217 5.233837 4.623013 3.423864 23 H 3.923963 5.836479 5.836386 4.367102 2.350280 11 12 13 14 15 11 H 0.000000 12 H 2.487424 0.000000 13 H 1.748729 2.574125 0.000000 14 H 2.909396 4.218049 2.283820 0.000000 15 C 3.328019 3.766556 4.284926 3.897171 0.000000 16 C 2.790593 2.719284 3.897150 4.284925 1.389220 17 C 2.832446 4.285163 4.434383 4.434550 2.263087 18 O 3.423589 4.623226 4.672003 4.072500 1.392899 19 H 4.335683 4.480075 5.091267 4.447359 1.077270 20 H 3.525985 2.631024 4.447342 5.091193 2.212797 21 H 3.808869 5.194515 5.474381 5.474567 3.065468 22 O 2.507315 3.185737 4.072365 4.672087 2.264857 23 H 2.350099 4.367342 3.936554 3.936773 2.942270 16 17 18 19 20 16 C 0.000000 17 C 2.263096 0.000000 18 O 2.264868 1.424431 0.000000 19 H 2.212780 3.209002 2.081967 0.000000 20 H 1.077271 3.209023 3.241717 2.689222 0.000000 21 H 3.065476 1.097998 2.072086 3.850569 3.850598 22 O 1.392899 1.424439 2.295846 3.241689 2.081972 23 H 2.942279 1.098669 2.073833 3.937398 3.937408 21 22 23 21 H 0.000000 22 O 2.072091 0.000000 23 H 1.800066 2.073841 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109693 -0.703754 -0.726712 2 6 0 -2.109589 0.704000 -0.726619 3 6 0 -1.193935 1.364522 0.078337 4 6 0 -0.792326 0.778949 1.416773 5 6 0 -0.792276 -0.779228 1.416616 6 6 0 -1.194128 -1.364535 0.078140 7 1 0 -2.649420 -1.244177 -1.501976 8 1 0 -2.649215 1.244604 -1.501827 9 1 0 -1.088467 2.444693 -0.012111 10 1 0 0.181022 1.183394 1.715507 11 1 0 0.181175 -1.183684 1.714992 12 1 0 -1.088818 -2.444706 -0.012497 13 1 0 -1.507366 -1.142152 2.167937 14 1 0 -1.507651 1.141668 2.167971 15 6 0 0.758509 0.694680 -0.970924 16 6 0 0.758503 -0.694540 -0.971053 17 6 0 2.404085 -0.000051 0.418677 18 8 0 1.815878 1.147924 -0.185616 19 1 0 0.506247 1.344745 -1.792076 20 1 0 0.506205 -1.344477 -1.792296 21 1 0 3.487498 -0.000037 0.240308 22 8 0 1.815873 -1.147922 -0.185827 23 1 0 2.199889 -0.000147 1.498204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100620 1.0127475 0.9486872 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.986742146152 -1.329902307705 -1.373286703572 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 -3.986742146152 -1.329902307705 -1.373286703572 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 -3.986742146152 -1.329902307705 -1.373286703572 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.986742146152 -1.329902307705 -1.373286703572 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.986545633901 1.330367214771 -1.373110959042 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 -3.986545633901 1.330367214771 -1.373110959042 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 -3.986545633901 1.330367214771 -1.373110959042 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.986545633901 1.330367214771 -1.373110959042 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.256210350460 2.578572912048 0.148035429981 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.256210350460 2.578572912048 0.148035429981 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.256210350460 2.578572912048 0.148035429981 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.256210350460 2.578572912048 0.148035429981 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.497279319944 1.472000316732 2.677312916376 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 -1.497279319944 1.472000316732 2.677312916376 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 -1.497279319944 1.472000316732 2.677312916376 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.497279319944 1.472000316732 2.677312916376 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.497184812312 -1.472527479828 2.677016229373 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 -1.497184812312 -1.472527479828 2.677016229373 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 -1.497184812312 -1.472527479828 2.677016229373 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.497184812312 -1.472527479828 2.677016229373 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.256575030254 -2.578597418989 0.147663153933 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 -2.256575030254 -2.578597418989 0.147663153933 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 -2.256575030254 -2.578597418989 0.147663153933 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.256575030254 -2.578597418989 0.147663153933 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -5.006678355280 -2.351153781004 -2.838323344258 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 -5.006678355280 -2.351153781004 -2.838323344258 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -5.006290995484 2.351960713728 -2.838041775064 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 -5.006290995484 2.351960713728 -2.838041775064 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -2.056904729460 4.619800280177 -0.022886519286 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 -2.056904729460 4.619800280177 -0.022886519286 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.342081826513 2.236290615868 3.241838362957 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 0.342081826513 2.236290615868 3.241838362957 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.342370987007 -2.236838539308 3.240865153999 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 0.342370987007 -2.236838539308 3.240865153999 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.057567956416 -4.619824784233 -0.023615953574 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 -2.057567956416 -4.619824784233 -0.023615953574 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.848509067710 -2.158354456667 4.096807157259 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.848509067710 -2.158354456667 4.096807157259 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.849047670914 2.157439880136 4.096871407947 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.849047670914 2.157439880136 4.096871407947 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.433374108503 1.312755006465 -1.834780501937 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 1.433374108503 1.312755006465 -1.834780501937 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 1.433374108503 1.312755006465 -1.834780501937 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.433374108503 1.312755006465 -1.834780501937 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.433362789160 -1.312490331863 -1.835024276608 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 1.433362789160 -1.312490331863 -1.835024276608 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 1.433362789160 -1.312490331863 -1.835024276608 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.433362789160 -1.312490331863 -1.835024276608 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 4.543062088861 -0.000096297040 0.791184822047 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 4.543062088861 -0.000096297040 0.791184822047 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 4.543062088861 -0.000096297040 0.791184822047 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 4.543062088861 -0.000096297040 0.791184822047 0.8000000000D+00 0.1000000000D+01 Atom O18 Shell 53 S 6 bf 152 - 152 3.431511933704 2.169262052310 -0.350763451973 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 O18 Shell 54 SP 3 bf 153 - 156 3.431511933704 2.169262052310 -0.350763451973 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 O18 Shell 55 SP 1 bf 157 - 160 3.431511933704 2.169262052310 -0.350763451973 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 56 D 1 bf 161 - 166 3.431511933704 2.169262052310 -0.350763451973 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 0.956668005873 2.541199821587 -3.386532895408 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 0.956668005873 2.541199821587 -3.386532895408 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 0.956588674180 -2.540693268945 -3.386948635157 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 0.956588674180 -2.540693268945 -3.386948635157 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 6.590415947669 -0.000069826046 0.454116261451 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 6.590415947669 -0.000069826046 0.454116261451 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 63 S 6 bf 173 - 173 3.431502516494 -2.169258130971 -0.351162184187 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 64 SP 3 bf 174 - 177 3.431502516494 -2.169258130971 -0.351162184187 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 65 SP 1 bf 178 - 181 3.431502516494 -2.169258130971 -0.351162184187 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 66 D 1 bf 182 - 187 3.431502516494 -2.169258130971 -0.351162184187 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.157187571432 -0.000277713543 2.831195205103 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 4.157187571432 -0.000277713543 2.831195205103 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 650.5340844701 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.488668995 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09920 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36727 1.37046 1.39833 1.42705 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04160 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16020 2.23012 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27990 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00623 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 2 2S 0.00011 0.00003 -0.00007 -0.00010 -0.00006 3 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 4 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 5 2PZ -0.00001 -0.00001 0.00001 0.00003 -0.00001 6 3S -0.00116 -0.00014 0.00019 0.00041 -0.00110 7 3PX -0.00046 -0.00004 0.00024 -0.00002 -0.00054 8 3PY -0.00020 0.00018 0.00025 -0.00017 -0.00035 9 3PZ -0.00028 0.00003 0.00019 -0.00007 -0.00057 10 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 11 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 12 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 13 4XY 0.00000 0.00001 0.00001 -0.00002 -0.00001 14 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00006 16 2 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 17 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 18 2PX 0.00000 0.00000 -0.00002 -0.00007 0.00005 19 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 20 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 21 3S 0.00085 -0.00080 0.00019 0.00040 0.00110 22 3PX 0.00035 -0.00030 0.00024 -0.00002 0.00054 23 3PY -0.00027 -0.00003 -0.00025 0.00017 -0.00035 24 3PZ 0.00024 -0.00015 0.00019 -0.00007 0.00056 25 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 26 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 27 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 28 4XY -0.00001 -0.00001 -0.00001 0.00002 -0.00001 29 4XZ 0.00001 -0.00002 0.00002 0.00000 -0.00001 30 4YZ 0.00001 -0.00001 0.00000 0.00006 -0.00006 31 3 C 1S 0.00002 -0.00002 0.00004 -0.00011 0.00022 32 2S 0.00010 -0.00012 0.00012 -0.00041 0.00085 33 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 36 3S -0.00085 0.00077 -0.00079 0.00149 -0.00368 37 3PX -0.00005 -0.00012 -0.00019 0.00090 -0.00076 38 3PY 0.00040 -0.00028 0.00067 -0.00037 0.00137 39 3PZ -0.00009 -0.00022 -0.00037 0.00000 0.00002 40 4XX -0.00001 0.00002 0.00004 -0.00005 0.00013 41 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 43 4XY 0.00000 0.00002 0.00002 -0.00007 0.00010 44 4XZ -0.00001 0.00001 -0.00003 -0.00009 0.00012 45 4YZ 0.00001 0.00001 0.00002 0.00003 -0.00005 46 4 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 47 2S -0.00004 -0.00004 -0.00005 -0.00012 0.00029 48 2PX -0.00003 0.00001 -0.00006 -0.00013 0.00015 49 2PY 0.00001 0.00000 0.00004 0.00004 0.00001 50 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00027 51 3S 0.00045 0.00020 0.00051 -0.00023 -0.00029 52 3PX 0.00000 0.00012 0.00002 0.00054 -0.00141 53 3PY -0.00015 0.00013 0.00001 -0.00019 0.00084 54 3PZ -0.00040 0.00022 -0.00041 -0.00027 0.00056 55 4XX -0.00003 0.00001 -0.00003 -0.00006 0.00011 56 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 57 4ZZ 0.00000 -0.00003 0.00002 -0.00011 0.00016 58 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 59 4XZ 0.00002 -0.00002 0.00003 0.00001 -0.00003 60 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 61 5 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 62 2S 0.00001 -0.00006 -0.00005 -0.00012 -0.00029 63 2PX 0.00003 -0.00001 -0.00006 -0.00013 -0.00015 64 2PY 0.00001 -0.00001 -0.00004 -0.00004 0.00001 65 2PZ -0.00003 -0.00001 0.00000 0.00020 0.00028 66 3S -0.00025 0.00043 0.00051 -0.00023 0.00029 67 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0.26980 181 3PZ 0.00000 0.23211 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00294 0.00000 0.00000 183 4YY 0.00000 0.00000 -0.01283 0.00000 0.00000 184 4ZZ 0.00000 0.00000 -0.00451 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00003 -0.00026 -0.00186 0.00062 -0.00064 189 2S -0.00090 -0.00756 -0.00585 0.00420 -0.00312 181 182 183 184 185 181 3PZ 0.30850 182 4XX 0.00000 0.00104 183 4YY 0.00000 -0.00011 0.00294 184 4ZZ 0.00000 0.00001 -0.00008 0.00079 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00161 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00614 -0.00001 0.00000 0.00009 0.00000 189 2S -0.03003 -0.00022 -0.00014 0.00078 0.00002 186 187 188 189 186 4XZ 0.00045 187 4YZ 0.00000 0.00151 188 23 H 1S 0.00001 0.00003 0.22401 189 2S 0.00003 -0.00016 0.12138 0.19878 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64895 4 2PY 0.74796 5 2PZ 0.68315 6 3S 0.50002 7 3PX 0.32197 8 3PY 0.20202 9 3PZ 0.30110 10 4XX -0.01176 11 4YY 0.00154 12 4ZZ -0.00528 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99191 17 2S 0.70501 18 2PX 0.64895 19 2PY 0.74795 20 2PZ 0.68316 21 3S 0.50002 22 3PX 0.32196 23 3PY 0.20204 24 3PZ 0.30110 25 4XX -0.01176 26 4YY 0.00155 27 4ZZ -0.00528 28 4XY 0.00869 29 4XZ 0.00540 30 4YZ 0.00997 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61236 34 2PY 0.72535 35 2PZ 0.68244 36 3S 0.59620 37 3PX 0.32767 38 3PY 0.24311 39 3PZ 0.25795 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99220 47 2S 0.68132 48 2PX 0.72499 49 2PY 0.68460 50 2PZ 0.69614 51 3S 0.58934 52 3PX 0.33283 53 3PY 0.27009 54 3PZ 0.28728 55 4XX 0.00505 56 4YY -0.00217 57 4ZZ -0.00062 58 4XY 0.00716 59 4XZ 0.00969 60 4YZ 0.00762 61 5 C 1S 1.99220 62 2S 0.68132 63 2PX 0.72499 64 2PY 0.68460 65 2PZ 0.69614 66 3S 0.58935 67 3PX 0.33284 68 3PY 0.27010 69 3PZ 0.28727 70 4XX 0.00505 71 4YY -0.00217 72 4ZZ -0.00062 73 4XY 0.00716 74 4XZ 0.00968 75 4YZ 0.00762 76 6 C 1S 1.99262 77 2S 0.70383 78 2PX 0.61235 79 2PY 0.72536 80 2PZ 0.68244 81 3S 0.59619 82 3PX 0.32768 83 3PY 0.24310 84 3PZ 0.25796 85 4XX -0.01515 86 4YY 0.01157 87 4ZZ -0.00535 88 4XY 0.00395 89 4XZ 0.00662 90 4YZ 0.00631 91 7 H 1S 0.53307 92 2S 0.35110 93 8 H 1S 0.53307 94 2S 0.35110 95 9 H 1S 0.53359 96 2S 0.34361 97 10 H 1S 0.53199 98 2S 0.32148 99 11 H 1S 0.53199 100 2S 0.32146 101 12 H 1S 0.53359 102 2S 0.34361 103 13 H 1S 0.52953 104 2S 0.32409 105 14 H 1S 0.52953 106 2S 0.32409 107 15 C 1S 1.99219 108 2S 0.70394 109 2PX 0.59317 110 2PY 0.75710 111 2PZ 0.65429 112 3S 0.49498 113 3PX 0.25385 114 3PY 0.17400 115 3PZ 0.26762 116 4XX -0.00742 117 4YY 0.00527 118 4ZZ -0.00003 119 4XY 0.01112 120 4XZ 0.01091 121 4YZ 0.01425 122 16 C 1S 1.99219 123 2S 0.70394 124 2PX 0.59317 125 2PY 0.75708 126 2PZ 0.65431 127 3S 0.49498 128 3PX 0.25386 129 3PY 0.17399 130 3PZ 0.26763 131 4XX -0.00743 132 4YY 0.00526 133 4ZZ -0.00003 134 4XY 0.01112 135 4XZ 0.01091 136 4YZ 0.01425 137 17 C 1S 1.99193 138 2S 0.70992 139 2PX 0.73002 140 2PY 0.53059 141 2PZ 0.72492 142 3S 0.45533 143 3PX 0.24765 144 3PY 0.09849 145 3PZ 0.23700 146 4XX 0.01406 147 4YY 0.00335 148 4ZZ 0.01373 149 4XY 0.01768 150 4XZ 0.00681 151 4YZ 0.01937 152 18 O 1S 1.99234 153 2S 0.89932 154 2PX 0.93697 155 2PY 0.96356 156 2PZ 1.01236 157 3S 1.00625 158 3PX 0.52122 159 3PY 0.55959 160 3PZ 0.56879 161 4XX 0.00128 162 4YY -0.00122 163 4ZZ -0.00484 164 4XY 0.00765 165 4XZ 0.00371 166 4YZ 0.00696 167 19 H 1S 0.52971 168 2S 0.30213 169 20 H 1S 0.52970 170 2S 0.30213 171 21 H 1S 0.54013 172 2S 0.30933 173 22 O 1S 1.99234 174 2S 0.89932 175 2PX 0.93697 176 2PY 0.96358 177 2PZ 1.01234 178 3S 1.00625 179 3PX 0.52122 180 3PY 0.55961 181 3PZ 0.56877 182 4XX 0.00128 183 4YY -0.00122 184 4ZZ -0.00484 185 4XY 0.00765 186 4XZ 0.00371 187 4YZ 0.00696 188 23 H 1S 0.54160 189 2S 0.31784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906204 0.509929 -0.043944 -0.031229 -0.023519 0.553431 2 C 0.509929 4.906258 0.553404 -0.023518 -0.031232 -0.043944 3 C -0.043944 0.553404 4.999285 0.374474 -0.033021 -0.022711 4 C -0.031229 -0.023518 0.374474 5.060580 0.333679 -0.033026 5 C -0.023519 -0.031232 -0.033021 0.333679 5.060596 0.374478 6 C 0.553431 -0.043944 -0.022711 -0.033026 0.374478 4.999253 7 H 0.367130 -0.051752 0.006077 -0.000156 0.005698 -0.052126 8 H -0.051750 0.367131 -0.052128 0.005698 -0.000156 0.006077 9 H 0.007379 -0.042416 0.361914 -0.051199 0.005215 0.000137 10 H 0.001073 0.003493 -0.033812 0.352750 -0.027676 0.001390 11 H 0.003492 0.001074 0.001388 -0.027675 0.352742 -0.033820 12 H -0.042415 0.007379 0.000137 0.005215 -0.051200 0.361913 13 H -0.005861 0.001687 0.002385 -0.034061 0.375818 -0.039431 14 H 0.001689 -0.005865 -0.039437 0.375820 -0.034060 0.002383 15 C -0.022831 -0.016902 0.109666 -0.004125 -0.014419 -0.006325 16 C -0.016886 -0.022838 -0.006324 -0.014423 -0.004116 0.109652 17 C -0.000126 -0.000126 0.000260 -0.000448 -0.000449 0.000260 18 O 0.000474 0.000580 -0.010799 -0.004494 0.000320 -0.000388 19 H 0.002106 -0.004215 -0.018630 0.000461 0.000286 0.001041 20 H -0.004214 0.002106 0.001041 0.000286 0.000460 -0.018623 21 H 0.000006 0.000006 -0.000074 0.000066 0.000065 -0.000074 22 O 0.000580 0.000474 -0.000389 0.000321 -0.004501 -0.010794 23 H -0.000062 -0.000062 0.000715 0.000521 0.000523 0.000714 7 8 9 10 11 12 1 C 0.367130 -0.051750 0.007379 0.001073 0.003492 -0.042415 2 C -0.051752 0.367131 -0.042416 0.003493 0.001074 0.007379 3 C 0.006077 -0.052128 0.361914 -0.033812 0.001388 0.000137 4 C -0.000156 0.005698 -0.051199 0.352750 -0.027675 0.005215 5 C 0.005698 -0.000156 0.005215 -0.027676 0.352742 -0.051200 6 C -0.052126 0.006077 0.000137 0.001390 -0.033820 0.361913 7 H 0.624219 -0.007408 -0.000145 0.000017 -0.000199 -0.007995 8 H -0.007408 0.624219 -0.007994 -0.000199 0.000017 -0.000145 9 H -0.000145 -0.007994 0.613632 -0.000667 -0.000156 -0.000004 10 H 0.000017 -0.000199 -0.000667 0.605942 -0.012412 -0.000156 11 H -0.000199 0.000017 -0.000156 -0.012412 0.605951 -0.000665 12 H -0.007995 -0.000145 -0.000004 -0.000156 -0.000665 0.613633 13 H -0.000050 -0.000001 -0.000112 0.004404 -0.042570 -0.000657 14 H -0.000001 -0.000050 -0.000656 -0.042567 0.004406 -0.000112 15 C -0.000074 0.000631 -0.008904 -0.010502 0.000553 0.001099 16 C 0.000631 -0.000074 0.001100 0.000553 -0.010513 -0.008900 17 C 0.000000 0.000000 -0.000038 -0.000291 -0.000292 -0.000038 18 O 0.000001 -0.000014 0.000524 0.013074 0.000124 -0.000011 19 H 0.000020 0.000298 -0.000381 0.000522 -0.000050 -0.000034 20 H 0.000298 0.000020 -0.000034 -0.000050 0.000522 -0.000379 21 H 0.000000 0.000000 0.000000 0.000259 0.000259 0.000000 22 O -0.000014 0.000001 -0.000011 0.000123 0.013085 0.000523 23 H 0.000000 0.000000 0.000009 -0.001802 -0.001805 0.000009 13 14 15 16 17 18 1 C -0.005861 0.001689 -0.022831 -0.016886 -0.000126 0.000474 2 C 0.001687 -0.005865 -0.016902 -0.022838 -0.000126 0.000580 3 C 0.002385 -0.039437 0.109666 -0.006324 0.000260 -0.010799 4 C -0.034061 0.375820 -0.004125 -0.014423 -0.000448 -0.004494 5 C 0.375818 -0.034060 -0.014419 -0.004116 -0.000449 0.000320 6 C -0.039431 0.002383 -0.006325 0.109652 0.000260 -0.000388 7 H -0.000050 -0.000001 -0.000074 0.000631 0.000000 0.000001 8 H -0.000001 -0.000050 0.000631 -0.000074 0.000000 -0.000014 9 H -0.000112 -0.000656 -0.008904 0.001100 -0.000038 0.000524 10 H 0.004404 -0.042567 -0.010502 0.000553 -0.000291 0.013074 11 H -0.042570 0.004406 0.000553 -0.010513 -0.000292 0.000124 12 H -0.000657 -0.000112 0.001099 -0.008900 -0.000038 -0.000011 13 H 0.602096 -0.012447 0.000341 0.002064 -0.000014 -0.000028 14 H -0.012447 0.602093 0.002065 0.000341 -0.000014 0.000029 15 C 0.000341 0.002065 4.923714 0.490222 -0.058176 0.230646 16 C 0.002064 0.000341 0.490222 4.923717 -0.058174 -0.039176 17 C -0.000014 -0.000014 -0.058176 -0.058174 4.669069 0.255655 18 O -0.000028 0.000029 0.230646 -0.039176 0.255655 8.190572 19 H 0.000003 -0.000059 0.381033 -0.042178 0.005649 -0.036733 20 H -0.000059 0.000003 -0.042178 0.381030 0.005649 0.002500 21 H -0.000002 -0.000002 0.003982 0.003982 0.366226 -0.035471 22 O 0.000029 -0.000028 -0.039177 0.230649 0.255652 -0.042486 23 H 0.000088 0.000088 0.004888 0.004888 0.360620 -0.050945 19 20 21 22 23 1 C 0.002106 -0.004214 0.000006 0.000580 -0.000062 2 C -0.004215 0.002106 0.000006 0.000474 -0.000062 3 C -0.018630 0.001041 -0.000074 -0.000389 0.000715 4 C 0.000461 0.000286 0.000066 0.000321 0.000521 5 C 0.000286 0.000460 0.000065 -0.004501 0.000523 6 C 0.001041 -0.018623 -0.000074 -0.010794 0.000714 7 H 0.000020 0.000298 0.000000 -0.000014 0.000000 8 H 0.000298 0.000020 0.000000 0.000001 0.000000 9 H -0.000381 -0.000034 0.000000 -0.000011 0.000009 10 H 0.000522 -0.000050 0.000259 0.000123 -0.001802 11 H -0.000050 0.000522 0.000259 0.013085 -0.001805 12 H -0.000034 -0.000379 0.000000 0.000523 0.000009 13 H 0.000003 -0.000059 -0.000002 0.000029 0.000088 14 H -0.000059 0.000003 -0.000002 -0.000028 0.000088 15 C 0.381033 -0.042178 0.003982 -0.039177 0.004888 16 C -0.042178 0.381030 0.003982 0.230649 0.004888 17 C 0.005649 0.005649 0.366226 0.255652 0.360620 18 O -0.036733 0.002500 -0.035471 -0.042486 -0.050945 19 H 0.540700 -0.000192 0.000081 0.002500 -0.000394 20 H -0.000192 0.540692 0.000081 -0.036732 -0.000394 21 H 0.000081 0.000081 0.618296 -0.035470 -0.072752 22 O 0.002500 -0.036732 -0.035470 8.190561 -0.050944 23 H -0.000394 -0.000394 -0.072752 -0.050944 0.665541 Mulliken charges: 1 1 C -0.110655 2 C -0.110652 3 C -0.149477 4 C -0.285518 5 C -0.285532 6 C -0.149467 7 H 0.115828 8 H 0.115826 9 H 0.122808 10 H 0.146533 11 H 0.146544 12 H 0.122802 13 H 0.146375 14 H 0.146381 15 C 0.074773 16 C 0.074774 17 C 0.199145 18 O -0.473955 19 H 0.168164 20 H 0.168164 21 H 0.150535 22 O -0.473953 23 H 0.140555 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005173 2 C 0.005174 3 C -0.026669 4 C 0.007396 5 C 0.007387 6 C -0.026664 15 C 0.242938 16 C 0.242938 17 C 0.490236 18 O -0.473955 22 O -0.473953 Electronic spatial extent (au): = 1462.8711 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2911 Y= 0.0001 Z= -0.2504 Tot= 0.3839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0618 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= 2.5924 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5894 YY= -1.7850 ZZ= 3.3744 XY= 0.0000 XZ= 2.5924 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3315 YYY= 0.0011 ZZZ= -4.5899 XYY= -4.5858 XXY= -0.0011 XXZ= 2.3235 XZZ= 4.2928 YZZ= -0.0003 YYZ= -4.6297 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3385 YYYY= -454.0207 ZZZZ= -400.8100 XXXY= -0.0009 XXXZ= 25.2463 YYYX= 0.0018 YYYZ= -0.0010 ZZZX= -1.4223 ZZZY= 0.0017 XXYY= -270.3048 XXZZ= -230.4588 YYZZ= -137.0172 XXYZ= -0.0017 YYXZ= 2.4753 ZZXY= 0.0006 N-N= 6.505340844701D+02 E-N=-2.466036681182D+03 KE= 4.958567192406D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026216 2 O -19.176831 29.026287 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238017 15.892084 6 O -10.186436 15.890009 7 O -10.186414 15.884505 8 O -10.180370 15.882764 9 O -10.180193 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885790 12 O -1.107169 2.296508 13 O -1.013194 2.785727 14 O -0.829084 1.400527 15 O -0.765909 1.721684 16 O -0.733696 1.473754 17 O -0.728677 1.513929 18 O -0.643758 1.895234 19 O -0.614529 1.756538 20 O -0.603988 1.457201 21 O -0.584676 1.408521 22 O -0.532374 1.336080 23 O -0.511539 1.178823 24 O -0.494177 0.996029 25 O -0.470196 1.352491 26 O -0.446711 1.573916 27 O -0.443553 1.142950 28 O -0.441045 1.573832 29 O -0.405580 1.357447 30 O -0.397903 1.212974 31 O -0.389635 1.719130 32 O -0.384147 1.292304 33 O -0.373290 1.575112 34 O -0.355257 2.366612 35 O -0.348818 1.413667 36 O -0.328580 1.796930 37 O -0.319424 1.470136 38 O -0.317079 1.391308 39 O -0.286259 1.368463 40 O -0.198005 1.279522 41 O -0.185597 1.798740 42 V -0.006986 1.479531 43 V 0.010188 1.673711 44 V 0.083786 0.940067 45 V 0.112325 0.984498 46 V 0.119133 1.770415 47 V 0.122468 1.842640 48 V 0.123157 0.999994 49 V 0.135170 1.073439 50 V 0.144244 1.535429 51 V 0.145258 1.041204 52 V 0.163941 1.653351 53 V 0.171442 1.388410 54 V 0.177647 1.367789 55 V 0.192700 1.270978 56 V 0.197770 2.353345 57 V 0.203001 1.219668 58 V 0.228882 1.314430 59 V 0.236118 1.143573 60 V 0.242720 1.412628 61 V 0.249116 1.439824 62 V 0.304390 1.683471 63 V 0.313625 1.479594 64 V 0.326618 1.752300 65 V 0.370133 2.525641 66 V 0.432159 1.929587 67 V 0.473980 1.814288 68 V 0.477971 1.842656 69 V 0.491401 1.616031 70 V 0.508305 2.036375 71 V 0.523167 2.095530 72 V 0.546531 2.522578 73 V 0.547872 1.755758 74 V 0.548668 2.108108 75 V 0.568906 2.371559 76 V 0.579345 2.171910 77 V 0.607435 2.323822 78 V 0.613354 1.950982 79 V 0.618226 1.942443 80 V 0.636306 2.358906 81 V 0.663090 2.521668 82 V 0.678634 2.532041 83 V 0.712831 2.399504 84 V 0.722927 2.418489 85 V 0.740942 2.512547 86 V 0.751900 2.579574 87 V 0.775362 2.174578 88 V 0.795748 2.393706 89 V 0.798773 2.614825 90 V 0.810706 2.533047 91 V 0.828474 2.500811 92 V 0.842103 2.285774 93 V 0.854432 2.766065 94 V 0.864505 2.706410 95 V 0.880607 2.597089 96 V 0.884450 2.489208 97 V 0.885198 2.710983 98 V 0.887089 2.868302 99 V 0.898055 2.577245 100 V 0.913850 2.700560 101 V 0.937167 2.656029 102 V 0.940302 2.589403 103 V 0.951235 2.714945 104 V 1.007937 2.256275 105 V 1.014391 2.336288 106 V 1.022952 2.836216 107 V 1.027247 2.464950 108 V 1.092087 3.076117 109 V 1.099204 2.654222 110 V 1.114142 2.823520 111 V 1.149208 2.616008 112 V 1.151868 2.999916 113 V 1.189459 2.470872 114 V 1.204053 2.548142 115 V 1.251268 2.394755 116 V 1.264391 2.522644 117 V 1.367265 2.620162 118 V 1.370455 2.851783 119 V 1.398335 2.557564 120 V 1.427051 2.655174 121 V 1.432163 2.569740 122 V 1.438599 2.643814 123 V 1.475739 2.604532 124 V 1.492042 2.727381 125 V 1.526425 2.731799 126 V 1.585293 2.729113 127 V 1.639986 2.848139 128 V 1.661091 2.867839 129 V 1.720441 2.847367 130 V 1.723417 2.956415 131 V 1.758451 2.890038 132 V 1.770892 3.084049 133 V 1.794190 3.089685 134 V 1.860008 3.080343 135 V 1.877780 3.223063 136 V 1.885340 3.369060 137 V 1.908421 3.243934 138 V 1.935618 3.247705 139 V 1.958247 3.419477 140 V 1.976519 3.549604 141 V 1.978376 3.699670 142 V 1.981015 3.551346 143 V 2.000536 3.502445 144 V 2.019367 3.666435 145 V 2.041600 3.521310 146 V 2.088897 3.490912 147 V 2.120237 3.689755 148 V 2.140824 3.517926 149 V 2.160199 3.640582 150 V 2.230122 3.505982 151 V 2.254877 3.549642 152 V 2.262028 3.557640 153 V 2.279903 3.600184 154 V 2.291934 3.680185 155 V 2.309609 3.817527 156 V 2.318548 3.601912 157 V 2.371173 3.779160 158 V 2.401508 3.844966 159 V 2.434359 3.875093 160 V 2.448087 3.771392 161 V 2.451440 3.854190 162 V 2.484077 3.927506 163 V 2.522252 3.909246 164 V 2.545381 4.007350 165 V 2.598900 4.362538 166 V 2.627403 4.427860 167 V 2.645181 4.262199 168 V 2.675688 4.223223 169 V 2.692960 4.304453 170 V 2.694418 4.369064 171 V 2.736158 4.291617 172 V 2.765918 4.303034 173 V 2.803895 4.577659 174 V 2.866863 4.485888 175 V 2.879947 4.651915 176 V 2.944565 4.768116 177 V 3.105764 4.916553 178 V 3.131189 4.838732 179 V 4.006225 10.862476 180 V 4.105772 10.794556 181 V 4.127667 10.147713 182 V 4.252021 10.394626 183 V 4.268090 10.250210 184 V 4.362067 10.479362 185 V 4.370178 10.258843 186 V 4.448580 10.340583 187 V 4.489349 10.367748 188 V 4.649656 10.705344 189 V 4.874519 11.552613 Total kinetic energy from orbitals= 4.958567192406D+02 1|1| IMPERIAL COLLEGE-CHWS-277|SP|RB3LYP|6-31G(d)|C9H12O2|GCF14|08-Mar -2017|0||# b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint||Title Card Required||0,1|C,0,-1.67182661,-0.07739938,0 .|C,0,-1.67193061,-1.48515338,0.000093|C,0,-2.58758461,-2.14567538,0.8 05049|C,0,-2.98919361,-1.56010238,2.143485|C,0,-2.98924361,-0.00192538 ,2.143328|C,0,-2.58739161,0.58338162,0.804852|H,0,-1.13209961,0.463023 62,-0.775264|H,0,-1.13230461,-2.02575738,-0.775115|H,0,-2.69305261,-3. 22584638,0.714601|H,0,-3.96254161,-1.96454738,2.442219|H,0,-3.96269461 ,0.40253062,2.441704|H,0,-2.69270161,1.66355262,0.714215|H,0,-2.274153 61,0.36099862,2.894649|H,0,-2.27386861,-1.92282138,2.894683|C,0,-4.540 02861,-1.47583338,-0.244212|C,0,-4.54002261,-0.08661338,-0.244341|C,0, -6.18560461,-0.78110238,1.145389|O,0,-5.59739761,-1.92907738,0.541096| H,0,-4.28776661,-2.12589838,-1.065364|H,0,-4.28772461,0.56332362,-1.06 5584|H,0,-7.26901761,-0.78111638,0.96702|O,0,-5.59739261,0.36676862,0. 540885|H,0,-5.98140861,-0.78100638,2.224916||Version=EM64W-G09RevD.01| State=1-A|HF=-500.488669|RMSD=4.649e-009|Dipole=-0.1145153,-0.0000198, -0.0985034|Quadrupole=-1.1816878,-1.3271081,2.5087959,0.0000235,-1.927 3617,0.0003846|PG=C01 [X(C9H12O2)]||@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 1 minutes 21.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 11:33:55 2017.