Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6684. 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 03-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exe rcise 2\EX2_IRCB3_ENDO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) b3lyp/6-31g(d) geom=conn ectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=4,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=4,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=4,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; -------------- EX2_IRCB3_ENDO -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.60767 0.22124 0. H -1.55908 0.36008 -1.07895 C -2.78747 0.51043 0.66068 H -3.62056 0.95371 0.12105 C -2.78747 0.51043 2.07211 H -3.62056 0.95371 2.61173 C -1.60767 0.22124 2.73279 H -1.55908 0.36008 3.81173 C -0.61333 -0.75864 2.14522 H 0.39262 -0.55869 2.53816 H -0.87162 -1.76369 2.50627 C -0.61333 -0.75864 0.58756 H 0.39262 -0.55869 0.19463 H -0.87162 -1.76369 0.22651 C -1.52793 3.91172 1.36639 C -0.43089 2.07991 2.0581 C -0.43089 2.07991 0.67469 H -0.89715 4.81842 1.36639 H 0.37404 1.77476 2.71263 H 0.37404 1.77476 0.02015 H -2.58789 4.18072 1.36639 O -1.23789 3.12118 0.22238 O -1.23789 3.12118 2.51041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.607670 0.221239 0.000000 2 1 0 -1.559085 0.360081 -1.078946 3 6 0 -2.787471 0.510430 0.660676 4 1 0 -3.620564 0.953712 0.121054 5 6 0 -2.787471 0.510430 2.072110 6 1 0 -3.620564 0.953712 2.611732 7 6 0 -1.607670 0.221239 2.732786 8 1 0 -1.559085 0.360081 3.811732 9 6 0 -0.613330 -0.758639 2.145224 10 1 0 0.392618 -0.558692 2.538160 11 1 0 -0.871619 -1.763689 2.506272 12 6 0 -0.613330 -0.758639 0.587562 13 1 0 0.392618 -0.558692 0.194626 14 1 0 -0.871619 -1.763689 0.226514 15 6 0 -1.527935 3.911716 1.366393 16 6 0 -0.430890 2.079906 2.058095 17 6 0 -0.430890 2.079906 0.674691 18 1 0 -0.897153 4.818422 1.366393 19 1 0 0.374036 1.774761 2.712632 20 1 0 0.374036 1.774761 0.020154 21 1 0 -2.587892 4.180723 1.366393 22 8 0 -1.237893 3.121178 0.222376 23 8 0 -1.237893 3.121178 2.510410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088927 0.000000 3 C 1.382771 2.134906 0.000000 4 H 2.145440 2.458067 1.087076 0.000000 5 C 2.401916 3.385364 1.411434 2.167294 0.000000 6 H 3.377781 4.268864 2.167294 2.490678 1.087076 7 C 2.732786 3.814569 2.401916 3.377781 1.382771 8 H 3.814569 4.890678 3.385364 4.268864 2.134906 9 C 2.559465 3.541364 2.922552 4.009098 2.518486 10 H 3.324410 4.211501 3.844598 4.922946 3.387210 11 H 3.280718 4.223363 3.499762 4.542051 3.005096 12 C 1.514629 2.218837 2.518486 3.491881 2.922552 13 H 2.155765 2.505050 3.387210 4.289337 3.844598 14 H 2.129089 2.585969 3.005096 3.866793 3.499762 15 C 3.936116 4.312165 3.695026 3.831417 3.695026 16 C 3.012509 3.751220 3.157453 3.898007 2.831418 17 C 2.301013 2.702936 2.831418 3.427659 3.157453 18 H 4.848294 5.127830 4.757114 4.889153 4.757114 19 H 3.701211 4.484901 3.975447 4.831897 3.464669 20 H 2.518133 2.635583 3.464669 4.079354 3.975447 21 H 4.301788 4.651390 3.742849 3.609831 3.742849 22 O 2.931865 3.069244 3.067459 3.222623 3.555097 23 O 3.853380 4.539857 3.555097 4.010493 3.067459 6 7 8 9 10 6 H 0.000000 7 C 2.145440 0.000000 8 H 2.458067 1.088927 0.000000 9 C 3.491881 1.514629 2.218837 0.000000 10 H 4.289337 2.155765 2.505050 1.098321 0.000000 11 H 3.866793 2.129089 2.585969 1.098724 1.746806 12 C 4.009098 2.559465 3.541364 1.557662 2.203802 13 H 4.922946 3.324410 4.211501 2.203802 2.343534 14 H 4.542051 3.280718 4.223363 2.181350 2.897244 15 C 3.831417 3.936116 4.312165 4.822375 5.004609 16 C 3.427659 2.301013 2.702936 2.845736 2.805499 17 C 3.898007 3.012509 3.751220 3.202045 3.333599 18 H 4.889153 4.848294 5.127830 5.638328 5.652424 19 H 4.079354 2.518133 2.635583 2.777582 2.340040 20 H 4.831897 3.701211 4.484901 3.450932 3.433031 21 H 3.609831 4.301788 4.651390 5.376130 5.720012 22 O 4.010493 3.853380 4.539857 4.374975 4.643583 23 O 3.222623 2.931865 3.069244 3.946697 4.025019 11 12 13 14 15 11 H 0.000000 12 C 2.181350 0.000000 13 H 2.897244 1.098321 0.000000 14 H 2.279758 1.098724 1.746806 0.000000 15 C 5.825830 4.822375 5.004609 5.825830 0.000000 16 C 3.894654 3.202045 3.333599 4.280438 2.244435 17 C 4.280438 2.845736 2.805499 3.894654 2.244435 18 H 6.680132 5.638328 5.652424 6.680132 1.104537 19 H 3.756976 3.450932 3.433031 4.500341 3.161713 20 H 4.500341 2.777582 2.340040 3.756976 3.161713 21 H 6.291339 5.376130 5.720012 6.291339 1.093560 22 O 5.404837 3.946697 4.025019 4.898581 1.420510 23 O 4.898581 4.374975 4.643583 5.404837 1.420510 16 17 18 19 20 16 C 0.000000 17 C 1.383404 0.000000 18 H 2.862747 2.862747 0.000000 19 H 1.081406 2.212289 3.562605 0.000000 20 H 2.212289 1.081406 3.562605 2.692478 0.000000 21 H 3.089424 3.089424 1.807003 4.046484 4.046484 22 O 2.259506 1.392871 2.074974 3.257688 2.109988 23 O 1.392871 2.259506 2.074974 2.109988 3.257688 21 22 23 21 H 0.000000 22 O 2.062500 0.000000 23 O 2.062500 2.288034 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group CS[SG(CH2),X(C8H10O2)] Deg. of freedom 33 Full point group CS NOp 2 Rotational constants (GHZ): 1.9534909 0.9990713 0.9274372 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.038055237269 0.418081006530 0.000000000000 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 -3.038055237269 0.418081006530 0.000000000000 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 -3.038055237269 0.418081006530 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.038055237269 0.418081006530 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -2.946242893102 0.680454362272 -2.038912452172 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -2.946242893102 0.680454362272 -2.038912452172 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -5.267556018573 0.964572796625 1.248496702570 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 8 SP 3 bf 19 - 22 -5.267556018573 0.964572796625 1.248496702570 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 9 SP 1 bf 23 - 26 -5.267556018573 0.964572796625 1.248496702570 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -5.267556018573 0.964572796625 1.248496702570 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -6.841873631797 1.802254376263 0.228758907290 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -6.841873631797 1.802254376263 0.228758907290 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -5.267556018573 0.964572796625 3.915720417214 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 14 SP 3 bf 36 - 39 -5.267556018573 0.964572796625 3.915720417214 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 15 SP 1 bf 40 - 43 -5.267556018573 0.964572796625 3.915720417214 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -5.267556018573 0.964572796625 3.915720417214 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -6.841873631797 1.802254376263 4.935458212494 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -6.841873631797 1.802254376263 4.935458212494 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 -3.038055237269 0.418081006530 5.164217119784 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 C7 Shell 20 SP 3 bf 53 - 56 -3.038055237269 0.418081006530 5.164217119784 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 C7 Shell 21 SP 1 bf 57 - 60 -3.038055237269 0.418081006530 5.164217119784 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 -3.038055237269 0.418081006530 5.164217119784 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -2.946242893102 0.680454362272 7.203129571956 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -2.946242893102 0.680454362272 7.203129571956 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -1.159024954295 -1.433620057110 4.053885853693 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -1.159024954295 -1.433620057110 4.053885853693 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -1.159024954295 -1.433620057110 4.053885853693 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -1.159024954295 -1.433620057110 4.053885853693 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 0.741941269629 -1.055774986018 4.796427281445 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 0.741941269629 -1.055774986018 4.796427281445 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -1.647120427432 -3.332889306967 4.736167694520 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -1.647120427432 -3.332889306967 4.736167694520 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -1.159024954295 -1.433620057110 1.110331266091 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 -1.159024954295 -1.433620057110 1.110331266091 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 -1.159024954295 -1.433620057110 1.110331266091 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -1.159024954295 -1.433620057110 1.110331266091 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 0.741941269629 -1.055774986018 0.367789838339 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 0.741941269629 -1.055774986018 0.367789838339 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -1.647120427432 -3.332889306967 0.428049425264 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -1.647120427432 -3.332889306967 0.428049425264 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -2.887377924063 7.392071836243 2.582108559892 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 -2.887377924063 7.392071836243 2.582108559892 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 -2.887377924063 7.392071836243 2.582108559892 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -2.887377924063 7.392071836243 2.582108559892 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -0.814263318611 3.930452608762 3.889235905461 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 -0.814263318611 3.930452608762 3.889235905461 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 -0.814263318611 3.930452608762 3.889235905461 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -0.814263318611 3.930452608762 3.889235905461 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -0.814263318611 3.930452608762 1.274981214323 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 -0.814263318611 3.930452608762 1.274981214323 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 -0.814263318611 3.930452608762 1.274981214323 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -0.814263318611 3.930452608762 1.274981214323 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -1.695372694509 9.105497859288 2.582108559892 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -1.695372694509 9.105497859288 2.582108559892 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.706826378628 3.353812127943 5.126131579302 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.706826378628 3.353812127943 5.126131579302 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.706826378628 3.353812127943 0.038085540482 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.706826378628 3.353812127943 0.038085540482 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -4.890406366698 7.900421394072 2.582108559892 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -4.890406366698 7.900421394072 2.582108559892 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -2.339277977028 5.898171518604 0.420229738527 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -2.339277977028 5.898171518604 0.420229738527 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -2.339277977028 5.898171518604 0.420229738527 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -2.339277977028 5.898171518604 0.420229738527 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -2.339277977028 5.898171518604 4.743987381257 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -2.339277977028 5.898171518604 4.743987381257 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -2.339277977028 5.898171518604 4.743987381257 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -2.339277977028 5.898171518604 4.743987381257 0.8000000000D+00 0.1000000000D+01 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1503764581 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 off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. 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) = -500.490586528 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.52D-02 3.25D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-04 1.64D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.63D-07 6.79D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.05D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.38D-13 4.25D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.39D-15 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16814 -19.16814 -10.28601 -10.23737 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52880 -0.50068 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45145 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36270 -0.35122 -0.34582 Alpha occ. eigenvalues -- -0.32847 -0.32252 -0.31725 -0.27464 -0.19648 Alpha occ. eigenvalues -- -0.19054 Alpha virt. eigenvalues -- -0.00462 0.01542 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14569 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17164 0.17520 0.18001 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21253 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32865 0.37585 0.43553 Alpha virt. eigenvalues -- 0.47079 0.48268 0.48732 0.50575 0.53041 Alpha virt. eigenvalues -- 0.53412 0.54683 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62646 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68028 0.69175 0.72548 0.73815 0.74705 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81300 0.82476 0.83567 Alpha virt. eigenvalues -- 0.84784 0.84911 0.85915 0.86661 0.88234 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95057 0.96227 0.97338 0.98558 1.01132 Alpha virt. eigenvalues -- 1.05345 1.07619 1.12038 1.12970 1.14032 Alpha virt. eigenvalues -- 1.14815 1.19961 1.20300 1.25153 1.28998 Alpha virt. eigenvalues -- 1.31428 1.32936 1.39989 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48671 1.53313 1.56400 1.58412 Alpha virt. eigenvalues -- 1.62898 1.64408 1.67975 1.73246 1.74684 Alpha virt. eigenvalues -- 1.75979 1.79221 1.85800 1.87086 1.89386 Alpha virt. eigenvalues -- 1.89862 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01324 2.01548 2.02323 2.05933 2.07783 Alpha virt. eigenvalues -- 2.09881 2.11355 2.18113 2.18362 2.23788 Alpha virt. eigenvalues -- 2.26191 2.27835 2.27967 2.31631 2.31862 Alpha virt. eigenvalues -- 2.37242 2.41460 2.44861 2.45991 2.46404 Alpha virt. eigenvalues -- 2.48233 2.51091 2.55033 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64877 2.67413 2.69190 2.70154 2.75480 Alpha virt. eigenvalues -- 2.76750 2.80348 2.88873 2.89681 2.94340 Alpha virt. eigenvalues -- 3.13277 3.13758 4.01179 4.12439 4.12774 Alpha virt. eigenvalues -- 4.22310 4.28840 4.36077 4.37993 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60327 4.87098 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16814 -19.16814 -10.28601 -10.23737 -10.23677 1 1 C 1S -0.00001 -0.00001 0.00003 -0.00009 0.00025 2 2S -0.00010 -0.00009 0.00008 -0.00040 0.00093 3 2PX -0.00002 -0.00003 -0.00002 0.00002 -0.00005 4 2PY 0.00003 0.00004 0.00004 -0.00006 0.00005 5 2PZ 0.00000 -0.00001 0.00004 -0.00007 0.00013 6 3S 0.00088 0.00056 -0.00054 0.00143 -0.00418 7 3PX 0.00015 0.00028 0.00029 0.00005 0.00027 8 3PY -0.00004 -0.00014 -0.00018 0.00077 -0.00116 9 3PZ 0.00037 0.00021 -0.00038 0.00028 -0.00133 10 4XX 0.00000 0.00000 0.00002 -0.00010 0.00022 11 4YY 0.00003 0.00002 0.00004 -0.00002 0.00012 12 4ZZ 0.00000 -0.00001 0.00003 -0.00018 0.00028 13 4XY -0.00001 0.00000 0.00002 0.00008 -0.00009 14 4XZ 0.00001 0.00002 0.00002 0.00000 -0.00001 15 4YZ -0.00001 -0.00001 -0.00002 0.00008 -0.00014 16 2 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 17 2S 0.00006 0.00004 -0.00012 -0.00010 0.00006 18 3 C 1S 0.00003 0.00001 -0.00001 -0.00016 0.00014 19 2S 0.00008 0.00001 -0.00003 -0.00021 0.00032 20 2PX 0.00002 0.00002 0.00004 -0.00014 0.00014 21 2PY 0.00005 0.00004 -0.00004 -0.00009 0.00005 22 2PZ -0.00001 -0.00001 -0.00001 -0.00005 -0.00002 23 3S -0.00096 -0.00010 0.00056 0.00021 -0.00042 24 3PX -0.00032 -0.00009 0.00013 0.00010 0.00054 25 3PY -0.00010 -0.00003 0.00004 0.00015 -0.00041 26 3PZ -0.00029 -0.00003 -0.00012 0.00018 -0.00110 27 4XX 0.00003 0.00002 0.00000 -0.00014 0.00013 28 4YY 0.00008 0.00004 -0.00003 -0.00015 0.00015 29 4ZZ 0.00004 0.00003 -0.00001 -0.00013 0.00013 30 4XY 0.00001 0.00001 -0.00002 0.00003 -0.00002 31 4XZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 32 4YZ -0.00001 0.00001 -0.00001 0.00004 -0.00008 33 4 H 1S 0.00004 0.00002 -0.00003 0.00005 0.00002 34 2S -0.00005 -0.00002 -0.00005 -0.00014 0.00013 35 5 C 1S -0.00003 0.00001 -0.00001 -0.00016 -0.00014 36 2S -0.00008 0.00001 -0.00003 -0.00021 -0.00032 37 2PX -0.00002 0.00002 0.00004 -0.00014 -0.00014 38 2PY -0.00005 0.00004 -0.00004 -0.00009 -0.00005 39 2PZ -0.00001 0.00001 0.00001 0.00005 -0.00002 40 3S 0.00096 -0.00010 0.00056 0.00021 0.00042 41 3PX 0.00032 -0.00009 0.00013 0.00010 -0.00054 42 3PY 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0.10123 116 4XX 0.01050 117 4YY 0.00760 118 4ZZ 0.00403 119 4XY 0.01635 120 4XZ 0.01270 121 4YZ 0.02514 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.64390 125 2PY 0.60645 126 2PZ 0.75457 127 3S 0.48908 128 3PX 0.24775 129 3PY 0.27378 130 3PZ 0.17607 131 4XX -0.00146 132 4YY -0.00674 133 4ZZ 0.00492 134 4XY 0.01183 135 4XZ 0.01347 136 4YZ 0.01211 137 17 C 1S 1.99220 138 2S 0.70368 139 2PX 0.64390 140 2PY 0.60645 141 2PZ 0.75457 142 3S 0.48908 143 3PX 0.24775 144 3PY 0.27378 145 3PZ 0.17607 146 4XX -0.00146 147 4YY -0.00674 148 4ZZ 0.00492 149 4XY 0.01183 150 4XZ 0.01347 151 4YZ 0.01211 152 18 H 1S 0.54065 153 2S 0.33336 154 19 H 1S 0.52886 155 2S 0.31108 156 20 H 1S 0.52886 157 2S 0.31108 158 21 H 1S 0.54104 159 2S 0.30637 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 1.04403 163 2PY 0.90458 164 2PZ 0.96627 165 3S 1.01132 166 3PX 0.60067 167 3PY 0.48629 168 3PZ 0.56110 169 4XX -0.00756 170 4YY 0.00299 171 4ZZ -0.00142 172 4XY 0.00463 173 4XZ 0.00583 174 4YZ 0.00877 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 1.04403 178 2PY 0.90458 179 2PZ 0.96627 180 3S 1.01132 181 3PX 0.60067 182 3PY 0.48629 183 3PZ 0.56110 184 4XX -0.00756 185 4YY 0.00299 186 4ZZ -0.00142 187 4XY 0.00463 188 4XZ 0.00583 189 4YZ 0.00877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996747 0.361729 0.567560 -0.049074 -0.040452 0.005863 2 H 0.361729 0.610153 -0.038390 -0.007911 0.007059 -0.000146 3 C 0.567560 -0.038390 4.863715 0.366954 0.513845 -0.050068 4 H -0.049074 -0.007911 0.366954 0.612023 -0.050068 -0.007056 5 C -0.040452 0.007059 0.513845 -0.050068 4.863715 0.366954 6 H 0.005863 -0.000146 -0.050068 -0.007056 0.366954 0.612023 7 C -0.023077 0.000197 -0.040452 0.005863 0.567560 -0.049074 8 H 0.000197 -0.000003 0.007059 -0.000146 -0.038390 -0.007911 9 C -0.035090 0.005215 -0.030116 -0.000116 -0.024795 0.005622 10 H 0.001629 -0.000165 0.000899 0.000016 0.003490 -0.000185 11 H 0.002205 -0.000109 0.001827 -0.000002 -0.005806 -0.000064 12 C 0.371242 -0.053191 -0.024795 0.005622 -0.030116 -0.000116 13 H -0.037708 -0.001211 0.003490 -0.000185 0.000899 0.000016 14 H -0.034290 -0.000542 -0.005806 -0.000064 0.001827 -0.000002 15 C 0.001062 -0.000074 0.002094 0.000109 0.002094 0.000109 16 C -0.005097 0.000944 -0.027138 0.000247 -0.014282 0.000046 17 C 0.108679 -0.008925 -0.014282 0.000046 -0.027138 0.000247 18 H -0.000105 0.000000 0.000173 0.000002 0.000173 0.000002 19 H 0.001567 -0.000045 0.001155 0.000012 -0.000241 -0.000105 20 H -0.025388 0.000007 -0.000241 -0.000105 0.001155 0.000012 21 H 0.000222 0.000003 -0.000026 0.000087 -0.000026 0.000087 22 O -0.020447 0.000694 0.001623 0.000455 0.002495 -0.000013 23 O -0.000063 -0.000014 0.002495 -0.000013 0.001623 0.000455 7 8 9 10 11 12 1 C -0.023077 0.000197 -0.035090 0.001629 0.002205 0.371242 2 H 0.000197 -0.000003 0.005215 -0.000165 -0.000109 -0.053191 3 C -0.040452 0.007059 -0.030116 0.000899 0.001827 -0.024795 4 H 0.005863 -0.000146 -0.000116 0.000016 -0.000002 0.005622 5 C 0.567560 -0.038390 -0.024795 0.003490 -0.005806 -0.030116 6 H -0.049074 -0.007911 0.005622 -0.000185 -0.000064 -0.000116 7 C 4.996747 0.361729 0.371242 -0.037708 -0.034290 -0.035090 8 H 0.361729 0.610153 -0.053191 -0.001211 -0.000542 0.005215 9 C 0.371242 -0.053191 5.075071 0.356911 0.368644 0.329148 10 H -0.037708 -0.001211 0.356911 0.625244 -0.043449 -0.028744 11 H -0.034290 -0.000542 0.368644 -0.043449 0.601471 -0.035153 12 C -0.035090 0.005215 0.329148 -0.028744 -0.035153 5.075071 13 H 0.001629 -0.000165 -0.028744 -0.011487 0.004711 0.356911 14 H 0.002205 -0.000109 -0.035153 0.004711 -0.010679 0.368644 15 C 0.001062 -0.000074 0.000003 -0.000011 0.000000 0.000003 16 C 0.108679 -0.008925 -0.016332 -0.005288 0.002106 -0.008676 17 C -0.005097 0.000944 -0.008676 0.000464 0.000388 -0.016332 18 H -0.000105 0.000000 0.000003 0.000001 0.000000 0.000003 19 H -0.025388 0.000007 -0.002066 0.007912 -0.000275 0.000177 20 H 0.001567 -0.000045 0.000177 -0.000511 0.000014 -0.002066 21 H 0.000222 0.000003 -0.000003 -0.000001 0.000000 -0.000003 22 O -0.000063 -0.000014 0.000172 -0.000004 -0.000001 0.000367 23 O -0.020447 0.000694 0.000367 0.000142 -0.000024 0.000172 13 14 15 16 17 18 1 C -0.037708 -0.034290 0.001062 -0.005097 0.108679 -0.000105 2 H -0.001211 -0.000542 -0.000074 0.000944 -0.008925 0.000000 3 C 0.003490 -0.005806 0.002094 -0.027138 -0.014282 0.000173 4 H -0.000185 -0.000064 0.000109 0.000247 0.000046 0.000002 5 C 0.000899 0.001827 0.002094 -0.014282 -0.027138 0.000173 6 H 0.000016 -0.000002 0.000109 0.000046 0.000247 0.000002 7 C 0.001629 0.002205 0.001062 0.108679 -0.005097 -0.000105 8 H -0.000165 -0.000109 -0.000074 -0.008925 0.000944 0.000000 9 C -0.028744 -0.035153 0.000003 -0.016332 -0.008676 0.000003 10 H -0.011487 0.004711 -0.000011 -0.005288 0.000464 0.000001 11 H 0.004711 -0.010679 0.000000 0.002106 0.000388 0.000000 12 C 0.356911 0.368644 0.000003 -0.008676 -0.016332 0.000003 13 H 0.625244 -0.043449 -0.000011 0.000464 -0.005288 0.000001 14 H -0.043449 0.601471 0.000000 0.000388 0.002106 0.000000 15 C -0.000011 0.000000 4.653440 -0.062523 -0.062523 0.344909 16 C 0.000464 0.000388 -0.062523 4.925902 0.511364 0.005053 17 C -0.005288 0.002106 -0.062523 0.511364 4.925902 0.005053 18 H 0.000001 0.000000 0.344909 0.005053 0.005053 0.686003 19 H -0.000511 0.000014 0.005511 0.363407 -0.045556 0.000723 20 H 0.007912 -0.000275 0.005511 -0.045556 0.363407 0.000723 21 H -0.000001 0.000000 0.370053 0.005089 0.005089 -0.067622 22 O 0.000142 -0.000024 0.265675 -0.040904 0.232635 -0.050489 23 O -0.000004 -0.000001 0.265675 0.232635 -0.040904 -0.050489 19 20 21 22 23 1 C 0.001567 -0.025388 0.000222 -0.020447 -0.000063 2 H -0.000045 0.000007 0.000003 0.000694 -0.000014 3 C 0.001155 -0.000241 -0.000026 0.001623 0.002495 4 H 0.000012 -0.000105 0.000087 0.000455 -0.000013 5 C -0.000241 0.001155 -0.000026 0.002495 0.001623 6 H -0.000105 0.000012 0.000087 -0.000013 0.000455 7 C -0.025388 0.001567 0.000222 -0.000063 -0.020447 8 H 0.000007 -0.000045 0.000003 -0.000014 0.000694 9 C -0.002066 0.000177 -0.000003 0.000172 0.000367 10 H 0.007912 -0.000511 -0.000001 -0.000004 0.000142 11 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 12 C 0.000177 -0.002066 -0.000003 0.000367 0.000172 13 H -0.000511 0.007912 -0.000001 0.000142 -0.000004 14 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 15 C 0.005511 0.005511 0.370053 0.265675 0.265675 16 C 0.363407 -0.045556 0.005089 -0.040904 0.232635 17 C -0.045556 0.363407 0.005089 0.232635 -0.040904 18 H 0.000723 0.000723 -0.067622 -0.050489 -0.050489 19 H 0.566971 -0.000241 -0.000316 0.002095 -0.034867 20 H -0.000241 0.566971 -0.000316 -0.034867 0.002095 21 H -0.000316 -0.000316 0.602992 -0.034064 -0.034064 22 O 0.002095 -0.034867 -0.034064 8.198894 -0.046036 23 O -0.034867 0.002095 -0.034064 -0.046036 8.198894 Mulliken charges: 1 1 C -0.147911 2 H 0.124727 3 C -0.101574 4 H 0.123305 5 C -0.101574 6 H 0.123305 7 C -0.147911 8 H 0.124727 9 C -0.278293 10 H 0.127346 11 H 0.149027 12 C -0.278293 13 H 0.127346 14 H 0.149027 15 C 0.207900 16 C 0.078396 17 C 0.078396 18 H 0.125990 19 H 0.160060 20 H 0.160060 21 H 0.152591 22 O -0.478323 23 O -0.478323 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023184 3 C 0.021731 5 C 0.021731 7 C -0.023184 9 C -0.001920 12 C -0.001920 15 C 0.486481 16 C 0.238456 17 C 0.238456 22 O -0.478323 23 O -0.478323 APT charges: 1 1 C -0.775530 2 H 0.309634 3 C -0.414659 4 H 0.599046 5 C -0.382273 6 H 0.797807 7 C -0.874335 8 H 0.679213 9 C -0.898776 10 H 0.332957 11 H 0.534639 12 C -0.594999 13 H 0.217111 14 H 0.424271 15 C -0.858708 16 C -0.109457 17 C -0.322225 18 H 0.599410 19 H 0.401389 20 H 0.126965 21 H 0.691608 22 O -0.316279 23 O -0.166811 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.465897 3 C 0.184387 5 C 0.415534 7 C -0.195121 9 C -0.031180 12 C 0.046383 15 C 0.432310 16 C 0.291933 17 C -0.195260 22 O -0.316279 23 O -0.166811 Electronic spatial extent (au): = 3058.4330 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0846 Y= -0.1276 Z= 0.0000 Tot= 1.0920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.0088 YY= -63.8933 ZZ= -66.3027 XY= -1.2178 XZ= 1.4819 YZ= -0.1743 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0594 YY= 1.1750 ZZ= -1.2344 XY= -1.2178 XZ= 1.4819 YZ= -0.1743 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 252.8029 YYY= -224.3567 ZZZ= -271.7865 XYY= 78.3653 XXY= -67.8254 XXZ= -88.8276 XZZ= 92.3993 YZZ= -92.1084 YYZ= -87.3033 XYZ= -1.6639 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9538 YYYY= -1557.2360 ZZZZ= -1196.2478 XXXY= 266.1982 XXXZ= 345.4281 YYYX= 263.3447 YYYZ= -306.5594 ZZZX= 373.2276 ZZZY= -376.9179 XXYY= -430.5383 XXZZ= -378.9377 YYZZ= -527.5566 XXYZ= -92.6762 YYXZ= 107.0777 ZZXY= 121.5935 N-N= 6.491503764581D+02 E-N=-2.463408714337D+03 KE= 4.958693392869D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168142 29.026201 2 O -19.168138 29.026419 3 O -10.286014 15.888299 4 O -10.237375 15.880867 5 O -10.236767 15.892191 6 O -10.185785 15.881675 7 O -10.185615 15.887769 8 O -10.184999 15.891304 9 O -10.184984 15.885114 10 O -10.169179 15.876564 11 O -10.168690 15.886139 12 O -1.102114 2.290438 13 O -1.006398 2.783778 14 O -0.830584 1.393776 15 O -0.761088 1.732927 16 O -0.735994 1.473514 17 O -0.729960 1.511909 18 O -0.641461 1.871412 19 O -0.607836 1.694767 20 O -0.606733 1.507097 21 O -0.585296 1.405903 22 O -0.528804 1.344231 23 O -0.500677 1.235778 24 O -0.494694 0.988468 25 O -0.470842 1.372483 26 O -0.453085 1.129519 27 O -0.451446 1.558112 28 O -0.439893 1.455832 29 O -0.408473 1.373778 30 O -0.397520 1.222907 31 O -0.388480 1.334798 32 O -0.379516 1.738627 33 O -0.362695 1.578499 34 O -0.351216 2.028494 35 O -0.345819 1.372065 36 O -0.328465 2.079762 37 O -0.322518 1.475682 38 O -0.317248 1.376129 39 O -0.274640 1.485892 40 O -0.196485 1.364465 41 O -0.190537 1.731085 42 V -0.004621 1.485911 43 V 0.015425 1.609467 44 V 0.081004 0.915259 45 V 0.109312 1.687683 46 V 0.112679 1.183758 47 V 0.119665 0.934120 48 V 0.130576 1.027806 49 V 0.133830 1.168307 50 V 0.145688 1.769687 51 V 0.154505 1.476369 52 V 0.169650 1.340695 53 V 0.171640 1.166442 54 V 0.175199 1.480258 55 V 0.180012 1.673569 56 V 0.197232 1.280109 57 V 0.203002 1.210245 58 V 0.212532 2.247579 59 V 0.242898 1.377413 60 V 0.243183 1.426357 61 V 0.247891 1.298409 62 V 0.305767 1.659874 63 V 0.317431 1.461589 64 V 0.328652 1.784666 65 V 0.375850 2.420418 66 V 0.435526 1.974878 67 V 0.470786 1.836139 68 V 0.482677 1.849401 69 V 0.487322 1.723446 70 V 0.505748 1.944003 71 V 0.530414 2.086884 72 V 0.534122 2.110836 73 V 0.546830 2.682807 74 V 0.570169 2.010549 75 V 0.573646 2.105198 76 V 0.582494 1.893075 77 V 0.582918 2.332999 78 V 0.605965 2.037560 79 V 0.626456 1.941504 80 V 0.646684 2.544746 81 V 0.651715 2.585721 82 V 0.680285 2.396449 83 V 0.691755 2.207283 84 V 0.725481 2.420010 85 V 0.738151 2.502924 86 V 0.747048 2.102114 87 V 0.763059 2.595587 88 V 0.804858 2.689961 89 V 0.812997 2.493183 90 V 0.824756 2.636546 91 V 0.835674 2.550332 92 V 0.847839 2.544123 93 V 0.849114 2.717480 94 V 0.859154 2.467336 95 V 0.866606 2.758934 96 V 0.882337 2.477304 97 V 0.888055 2.763382 98 V 0.891082 2.716577 99 V 0.897261 2.421030 100 V 0.904022 2.640229 101 V 0.919490 2.645991 102 V 0.950574 2.581707 103 V 0.962270 2.723210 104 V 0.973379 2.502362 105 V 0.985582 2.702635 106 V 1.011321 2.626261 107 V 1.053449 2.443981 108 V 1.076189 2.863230 109 V 1.120376 2.670622 110 V 1.129705 2.448434 111 V 1.140320 2.491301 112 V 1.148150 2.912163 113 V 1.199607 2.731486 114 V 1.202995 2.409978 115 V 1.251534 2.443023 116 V 1.289977 2.616529 117 V 1.314279 3.086837 118 V 1.329361 2.513843 119 V 1.399889 2.550911 120 V 1.415030 2.593748 121 V 1.441386 2.613922 122 V 1.462969 2.614748 123 V 1.486715 2.665873 124 V 1.533128 2.751265 125 V 1.563996 2.815369 126 V 1.584118 2.784682 127 V 1.628979 2.826423 128 V 1.644080 2.794749 129 V 1.679754 2.874856 130 V 1.732458 2.884041 131 V 1.746835 2.873338 132 V 1.759787 3.108753 133 V 1.792212 3.008106 134 V 1.857996 3.081145 135 V 1.870857 3.167704 136 V 1.893861 3.375113 137 V 1.898625 3.265852 138 V 1.944172 3.272783 139 V 1.961290 3.454009 140 V 1.963141 3.440386 141 V 1.988870 3.730955 142 V 2.013235 3.677277 143 V 2.015476 3.676751 144 V 2.023234 3.500555 145 V 2.059333 3.569059 146 V 2.077832 3.498482 147 V 2.098807 3.469634 148 V 2.113549 3.535527 149 V 2.181133 3.674632 150 V 2.183619 3.631321 151 V 2.237881 3.551312 152 V 2.261909 3.625770 153 V 2.278351 3.581324 154 V 2.279669 3.534041 155 V 2.316309 3.724617 156 V 2.318619 3.591495 157 V 2.372420 3.754147 158 V 2.414601 3.847208 159 V 2.448610 3.809488 160 V 2.459905 3.794850 161 V 2.464043 3.874300 162 V 2.482327 3.840110 163 V 2.510910 4.035233 164 V 2.550333 3.953543 165 V 2.590770 4.382709 166 V 2.633648 4.414848 167 V 2.648773 4.252943 168 V 2.674128 4.230541 169 V 2.691905 4.389524 170 V 2.701535 4.314727 171 V 2.754804 4.306990 172 V 2.767502 4.287397 173 V 2.803484 4.638665 174 V 2.888726 4.501864 175 V 2.896812 4.660205 176 V 2.943395 4.756897 177 V 3.132767 4.935405 178 V 3.137581 4.878398 179 V 4.011790 10.923708 180 V 4.124385 10.774120 181 V 4.127736 10.127309 182 V 4.223099 10.317785 183 V 4.288397 10.231923 184 V 4.360772 10.435707 185 V 4.379929 10.329983 186 V 4.448626 10.394597 187 V 4.509001 10.502691 188 V 4.603266 10.567489 189 V 4.870983 11.529786 Total kinetic energy from orbitals= 4.958693392869D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 166.124 16.890 162.473 0.000 0.000 175.996 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000225 0.000000098 -0.000000042 2 1 0.000000619 -0.000000286 0.000000008 3 6 0.000000156 -0.000001621 0.000000540 4 1 0.000000017 -0.000001159 -0.000000096 5 6 0.000000156 -0.000001621 -0.000000540 6 1 0.000000017 -0.000001159 0.000000096 7 6 0.000000225 0.000000098 0.000000042 8 1 0.000000619 -0.000000286 -0.000000008 9 6 0.000001337 0.000000428 -0.000000634 10 1 0.000000772 0.000000849 -0.000000077 11 1 0.000001552 0.000000305 0.000000004 12 6 0.000001337 0.000000428 0.000000634 13 1 0.000000772 0.000000849 0.000000077 14 1 0.000001552 0.000000305 -0.000000004 15 6 -0.000008185 -0.000001750 0.000000000 16 6 -0.000000855 -0.000003976 0.000001878 17 6 -0.000000855 -0.000003976 -0.000001878 18 1 -0.000002536 -0.000002292 0.000000000 19 1 -0.000000708 0.000001241 0.000000097 20 1 -0.000000708 0.000001241 -0.000000097 21 1 -0.000003380 -0.000000958 0.000000000 22 8 0.000003935 0.000006621 -0.000002331 23 8 0.000003935 0.000006621 0.000002331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008185 RMS 0.000002050 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2656 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286124 -1.152614 -1.371042 2 1 0 -0.232008 -1.005939 -2.448607 3 6 0 -1.453574 -0.849187 -0.709054 4 1 0 -2.282900 -0.394705 -1.245251 5 6 0 -1.453574 -0.849187 0.709054 6 1 0 -2.282900 -0.394705 1.245251 7 6 0 -0.286124 -1.152614 1.371042 8 1 0 -0.232008 -1.005939 2.448607 9 6 0 0.718607 -2.117756 0.778965 10 1 0 1.723266 -1.911660 1.172156 11 1 0 0.468809 -3.125568 1.138709 12 6 0 0.718607 -2.117756 -0.778965 13 1 0 1.723266 -1.911660 -1.172156 14 1 0 0.468809 -3.125568 -1.138709 15 6 0 -0.196535 2.553971 0.000000 16 6 0 0.913862 0.735568 0.686659 17 6 0 0.913862 0.735568 -0.686659 18 1 0 0.435710 3.459905 0.000000 19 1 0 1.696553 0.404887 1.354610 20 1 0 1.696553 0.404887 -1.354610 21 1 0 -1.256167 2.823283 0.000000 22 8 0 0.093463 1.762939 -1.144210 23 8 0 0.093463 1.762939 1.144210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088847 0.000000 3 C 1.375949 2.131394 0.000000 4 H 2.139477 2.455164 1.087126 0.000000 5 C 2.404539 3.389339 1.418108 2.171093 0.000000 6 H 3.377356 4.268999 2.171093 2.490503 1.087126 7 C 2.742084 3.822847 2.404539 3.377356 1.375949 8 H 3.822847 4.897214 3.389339 4.268999 2.131394 9 C 2.561936 3.543589 2.922642 4.009414 2.516451 10 H 3.328912 4.213472 3.841889 4.918777 3.381660 11 H 3.280445 4.225257 3.505951 4.551129 3.010328 12 C 1.513783 2.219799 2.516451 3.492187 2.922642 13 H 2.157164 2.504546 3.381660 4.284374 3.841889 14 H 2.125194 2.588397 3.010328 3.878255 3.505951 15 C 3.953044 4.320868 3.696537 3.820767 3.696537 16 C 3.039627 3.765071 3.172414 3.902446 2.848982 17 C 2.339568 2.729528 2.848982 3.436398 3.172414 18 H 4.865813 5.136661 4.758195 4.878474 4.758195 19 H 3.712950 4.491573 3.969220 4.820235 3.451484 20 H 2.521327 2.628042 3.451484 4.060462 3.969220 21 H 4.316074 4.659133 3.745498 3.600038 3.745498 22 O 2.948896 3.077998 3.066902 3.211346 3.556840 23 O 3.869242 4.547631 3.556840 4.001507 3.066902 6 7 8 9 10 6 H 0.000000 7 C 2.139477 0.000000 8 H 2.455164 1.088847 0.000000 9 C 3.492187 1.513783 2.219799 0.000000 10 H 4.284374 2.157164 2.504546 1.098369 0.000000 11 H 3.878255 2.125194 2.588397 1.098862 1.745953 12 C 4.009414 2.561936 3.543589 1.557930 2.204243 13 H 4.918777 3.328912 4.213472 2.204243 2.344311 14 H 4.551129 3.280445 4.225257 2.180723 2.896088 15 C 3.820767 3.953044 4.320868 4.823827 5.000145 16 C 3.436398 2.339568 2.729528 2.861486 2.810455 17 C 3.902446 3.039627 3.765071 3.213664 3.334388 18 H 4.878474 4.865813 5.136661 5.638894 5.646722 19 H 4.060462 2.521327 2.628042 2.766130 2.323875 20 H 4.820235 3.712950 4.491573 3.445613 3.428067 21 H 3.600038 4.316074 4.659133 5.377767 5.715825 22 O 4.001507 3.869242 4.547631 4.375980 4.639449 23 O 3.211346 2.948896 3.077998 3.947658 4.019915 11 12 13 14 15 11 H 0.000000 12 C 2.180723 0.000000 13 H 2.896088 1.098369 0.000000 14 H 2.277417 1.098862 1.745953 0.000000 15 C 5.830652 4.823827 5.000145 5.830652 0.000000 16 C 3.912900 3.213664 3.334388 4.293997 2.238542 17 C 4.293997 2.861486 2.810455 3.912900 2.238542 18 H 6.683278 5.638894 5.646722 6.683278 1.104740 19 H 3.744072 3.445613 3.428067 4.493117 3.168172 20 H 4.493117 2.766130 2.323875 3.744072 3.168172 21 H 6.297700 5.377767 5.715825 6.297700 1.093320 22 O 5.408336 3.947658 4.019915 4.902898 1.420932 23 O 4.902898 4.375980 4.639449 5.408336 1.420932 16 17 18 19 20 16 C 0.000000 17 C 1.373318 0.000000 18 H 2.849938 2.849938 0.000000 19 H 1.080793 2.211048 3.571810 0.000000 20 H 2.211048 1.080793 3.571810 2.709219 0.000000 21 H 3.088540 3.088540 1.807688 4.049958 4.049958 22 O 2.254024 1.392084 2.075101 3.264705 2.111509 23 O 1.392084 2.254024 2.075101 2.111509 3.264705 21 22 23 21 H 0.000000 22 O 2.062777 0.000000 23 O 2.062777 2.288420 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group CS[SG(CH2),X(C8H10O2)] Deg. of freedom 33 Full point group CS NOp 2 Rotational constants (GHZ): 1.9477695 0.9951760 0.9241981 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5069058154 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 off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCB3_ENDO.chk" B after Tr= 2.517786 -2.568171 -2.582109 Rot= 1.000000 0.000000 0.000000 0.000017 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. 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) = -500.490923835 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-01 1.57D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.46D-02 3.11D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-04 1.70D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.49D-07 7.27D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.74D-10 2.01D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.28D-13 4.29D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 390 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002112503 -0.003212730 -0.001098816 2 1 -0.000119929 -0.000168281 -0.000046519 3 6 0.000114046 -0.000066510 -0.000566903 4 1 0.000125704 0.000147173 0.000017818 5 6 0.000114046 -0.000066510 0.000566903 6 1 0.000125704 0.000147173 -0.000017818 7 6 -0.002112503 -0.003212730 0.001098816 8 1 -0.000119929 -0.000168281 0.000046519 9 6 -0.000166065 -0.000105537 0.000050748 10 1 -0.000059486 0.000123058 0.000004692 11 1 0.000170522 -0.000035905 -0.000029452 12 6 -0.000166065 -0.000105537 -0.000050748 13 1 -0.000059486 0.000123058 -0.000004692 14 1 0.000170522 -0.000035905 0.000029452 15 6 -0.000264314 0.000254372 0.000000000 16 6 0.002947717 0.003035621 -0.000212573 17 6 0.002947717 0.003035621 0.000212573 18 1 0.000004809 -0.000008434 0.000000000 19 1 -0.000449750 -0.000080655 -0.000127097 20 1 -0.000449750 -0.000080655 0.000127097 21 1 -0.000023181 0.000033750 0.000000000 22 8 -0.000308914 0.000223923 -0.000017179 23 8 -0.000308914 0.000223923 0.000017179 ------------------------------------------------------------------- Cartesian Forces: Max 0.003212730 RMS 0.001005673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003298 at pt 1 Maximum DWI gradient std dev = 0.053751624 at pt 21 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 0.26561 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296705 -1.167673 -1.375817 2 1 0 -0.238393 -1.015172 -2.452265 3 6 0 -1.452418 -0.849708 -0.712099 4 1 0 -2.278112 -0.385318 -1.245317 5 6 0 -1.452418 -0.849708 0.712099 6 1 0 -2.278112 -0.385318 1.245317 7 6 0 -0.296705 -1.167673 1.375817 8 1 0 -0.238393 -1.015172 2.452265 9 6 0 0.717939 -2.118245 0.779105 10 1 0 1.721153 -1.905225 1.172354 11 1 0 0.477575 -3.128874 1.137670 12 6 0 0.717939 -2.118245 -0.779105 13 1 0 1.721153 -1.905225 -1.172354 14 1 0 0.477575 -3.128874 -1.137670 15 6 0 -0.197762 2.555149 0.000000 16 6 0 0.926438 0.750351 0.682587 17 6 0 0.926438 0.750351 -0.682587 18 1 0 0.435942 3.460257 0.000000 19 1 0 1.686722 0.395193 1.362000 20 1 0 1.686722 0.395193 -1.362000 21 1 0 -1.257100 2.824756 0.000000 22 8 0 0.092383 1.763808 -1.144393 23 8 0 0.092383 1.763808 1.144393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088759 0.000000 3 C 1.370145 2.128241 0.000000 4 H 2.134265 2.452324 1.087084 0.000000 5 C 2.407524 3.393293 1.424198 2.174605 0.000000 6 H 3.377633 4.269577 2.174605 2.490634 1.087084 7 C 2.751635 3.831562 2.407524 3.377633 1.370145 8 H 3.831562 4.904529 3.393293 4.269577 2.128241 9 C 2.564523 3.545855 2.922897 4.009694 2.514781 10 H 3.333003 4.215433 3.838858 4.914201 3.376018 11 H 3.280768 4.227054 3.512993 4.560652 3.016717 12 C 1.512996 2.220542 2.514781 3.492380 2.922897 13 H 2.158038 2.504033 3.376018 4.278967 3.838858 14 H 2.121918 2.590078 3.016717 3.890052 3.512993 15 C 3.970147 4.331564 3.697878 3.811170 3.697878 16 C 3.067886 3.781693 3.188149 3.908414 2.867057 17 C 2.378122 2.757836 2.867057 3.446092 3.188149 18 H 4.883378 5.147601 4.759075 4.868814 4.759075 19 H 3.724537 4.499312 3.963063 4.809076 3.438946 20 H 2.525218 2.623714 3.438946 4.042614 3.963063 21 H 4.330672 4.668663 3.747922 3.591358 3.747922 22 O 2.966231 3.089122 3.066554 3.201277 3.558573 23 O 3.885413 4.557202 3.558573 3.993583 3.066554 6 7 8 9 10 6 H 0.000000 7 C 2.134265 0.000000 8 H 2.452324 1.088759 0.000000 9 C 3.492380 1.512996 2.220542 0.000000 10 H 4.278967 2.158038 2.504033 1.098390 0.000000 11 H 3.890052 2.121918 2.590078 1.098962 1.744995 12 C 4.009694 2.564523 3.545855 1.558209 2.204542 13 H 4.914201 3.333003 4.215433 2.204542 2.344708 14 H 4.560652 3.280768 4.227054 2.180178 2.894826 15 C 3.811170 3.970147 4.331564 4.825569 4.995155 16 C 3.446092 2.378122 2.757836 2.877782 2.814876 17 C 3.908414 3.067886 3.781693 3.226276 3.335335 18 H 4.868814 4.883378 5.147601 5.639700 5.640441 19 H 4.042614 2.525218 2.623714 2.756026 2.308478 20 H 4.809076 3.724537 4.499312 3.440965 3.422873 21 H 3.591358 4.330672 4.668663 5.379688 5.711140 22 O 3.993583 3.885413 4.557202 4.377385 4.634869 23 O 3.201277 2.966231 3.089122 3.949062 4.014408 11 12 13 14 15 11 H 0.000000 12 C 2.180178 0.000000 13 H 2.894826 1.098390 0.000000 14 H 2.275341 1.098962 1.744995 0.000000 15 C 5.835966 4.825569 4.995155 5.835966 0.000000 16 C 3.931535 3.226276 3.335335 4.308504 2.233169 17 C 4.308504 2.877782 2.814876 3.931535 2.233169 18 H 6.686755 5.639700 5.640441 6.686755 1.104899 19 H 3.732481 3.440965 3.422873 4.486584 3.173599 20 H 4.486584 2.756026 2.308478 3.732481 3.173599 21 H 6.304689 5.379688 5.711140 6.304689 1.093109 22 O 5.412442 3.949062 4.014408 4.907827 1.421281 23 O 4.907827 4.377385 4.634869 5.412442 1.421281 16 17 18 19 20 16 C 0.000000 17 C 1.365175 0.000000 18 H 2.837271 2.837271 0.000000 19 H 1.079709 2.210092 3.579681 0.000000 20 H 2.210092 1.079709 3.579681 2.723999 0.000000 21 H 3.088190 3.088190 1.808384 4.052642 4.052642 22 O 2.249578 1.391405 2.074996 3.270632 2.112434 23 O 1.391405 2.249578 2.074996 2.112434 3.270632 21 22 23 21 H 0.000000 22 O 2.063092 0.000000 23 O 2.063092 2.288786 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group CS[SG(CH2),X(C8H10O2)] Deg. of freedom 33 Full point group CS NOp 2 Rotational constants (GHZ): 1.9415632 0.9910466 0.9207634 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 647.7940212097 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 off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCB3_ENDO.chk" B after Tr= -0.000117 -0.000126 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. 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) = -500.491840758 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.32D-01 1.48D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.41D-02 3.24D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.98D-05 1.73D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.34D-07 7.66D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.54D-10 1.93D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.14D-13 4.36D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.86D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003786863 -0.005665273 -0.001854289 2 1 -0.000219407 -0.000320902 -0.000111092 3 6 0.000276425 -0.000134925 -0.000982598 4 1 0.000176180 0.000268069 0.000011941 5 6 0.000276425 -0.000134925 0.000982598 6 1 0.000176180 0.000268069 -0.000011941 7 6 -0.003786863 -0.005665273 0.001854289 8 1 -0.000219407 -0.000320902 0.000111092 9 6 -0.000298118 -0.000252608 0.000077380 10 1 -0.000094567 0.000213045 0.000004707 11 1 0.000297093 -0.000084123 -0.000044234 12 6 -0.000298118 -0.000252609 -0.000077380 13 1 -0.000094567 0.000213045 -0.000004707 14 1 0.000297093 -0.000084123 0.000044234 15 6 -0.000475325 0.000464801 0.000000000 16 6 0.004968120 0.005458611 -0.000799009 17 6 0.004968120 0.005458611 0.000799009 18 1 0.000006785 0.000000481 0.000000000 19 1 -0.000536074 -0.000190463 -0.000019766 20 1 -0.000536074 -0.000190463 0.000019766 21 1 -0.000033697 0.000053988 0.000000000 22 8 -0.000531670 0.000448935 -0.000040585 23 8 -0.000531670 0.000448935 0.000040585 ------------------------------------------------------------------- Cartesian Forces: Max 0.005665273 RMS 0.001766524 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003652 at pt 14 Maximum DWI gradient std dev = 0.033243299 at pt 24 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 0.53114 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307081 -1.182819 -1.380611 2 1 0 -0.245481 -1.025848 -2.456177 3 6 0 -1.451445 -0.850130 -0.714891 4 1 0 -2.273598 -0.376545 -1.245418 5 6 0 -1.451445 -0.850130 0.714891 6 1 0 -2.273598 -0.376545 1.245418 7 6 0 -0.307081 -1.182819 1.380611 8 1 0 -0.245481 -1.025848 2.456177 9 6 0 0.717149 -2.118986 0.779253 10 1 0 1.718785 -1.898532 1.172461 11 1 0 0.486807 -3.132453 1.136683 12 6 0 0.717149 -2.118986 -0.779253 13 1 0 1.718785 -1.898532 -1.172461 14 1 0 0.486807 -3.132453 -1.136683 15 6 0 -0.199037 2.556390 0.000000 16 6 0 0.939142 0.765252 0.679108 17 6 0 0.939142 0.765252 -0.679108 18 1 0 0.436154 3.460624 0.000000 19 1 0 1.677345 0.386609 1.368647 20 1 0 1.677345 0.386609 -1.368647 21 1 0 -1.258082 2.826326 0.000000 22 8 0 0.091322 1.764802 -1.144533 23 8 0 0.091322 1.764802 1.144533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088704 0.000000 3 C 1.365077 2.125395 0.000000 4 H 2.129682 2.449651 1.087050 0.000000 5 C 2.410680 3.397189 1.429781 2.177849 0.000000 6 H 3.378357 4.270440 2.177849 2.490836 1.087050 7 C 2.761222 3.840492 2.410680 3.378357 1.365077 8 H 3.840492 4.912354 3.397189 4.270440 2.125395 9 C 2.567191 3.548185 2.923228 4.009983 2.513353 10 H 3.336848 4.217455 3.835570 4.909348 3.370293 11 H 3.281479 4.228792 3.520532 4.570479 3.023860 12 C 1.512312 2.221190 2.513353 3.492561 2.923228 13 H 2.158634 2.503567 3.370293 4.273276 3.835570 14 H 2.119159 2.591351 3.023860 3.902139 3.520532 15 C 3.987410 4.343660 3.699185 3.802232 3.699185 16 C 3.096853 3.800182 3.204309 3.915252 2.885420 17 C 2.416642 2.787355 2.885420 3.456314 3.204309 18 H 4.901025 5.160025 4.759905 4.859803 4.759905 19 H 3.736238 4.507946 3.957269 4.798509 3.427280 20 H 2.530058 2.622025 3.427280 4.025859 3.957269 21 H 4.345542 4.679467 3.750304 3.583395 3.750304 22 O 2.983778 3.101866 3.066365 3.191926 3.560261 23 O 3.901737 4.567962 3.560261 3.986236 3.066365 6 7 8 9 10 6 H 0.000000 7 C 2.129682 0.000000 8 H 2.449651 1.088704 0.000000 9 C 3.492561 1.512312 2.221190 0.000000 10 H 4.273276 2.158634 2.503567 1.098401 0.000000 11 H 3.902139 2.119159 2.591351 1.099058 1.744022 12 C 4.009983 2.567191 3.548185 1.558507 2.204782 13 H 4.909348 3.336848 4.217455 2.204782 2.344922 14 H 4.570479 3.281479 4.228792 2.179676 2.893523 15 C 3.802232 3.987410 4.343660 4.827605 4.989892 16 C 3.456314 2.416642 2.787355 2.894502 2.819040 17 C 3.915252 3.096853 3.800182 3.239588 3.336449 18 H 4.859803 4.901025 5.160025 5.640767 5.633858 19 H 4.025859 2.530058 2.622025 2.747248 2.293921 20 H 4.798509 3.736238 4.507946 3.437072 3.417721 21 H 3.583395 4.345542 4.679467 5.381904 5.706197 22 O 3.986236 3.901737 4.567962 4.379090 4.630023 23 O 3.191926 2.983778 3.101866 3.950811 4.008669 11 12 13 14 15 11 H 0.000000 12 C 2.179676 0.000000 13 H 2.893523 1.098401 0.000000 14 H 2.273366 1.099058 1.744022 0.000000 15 C 5.841692 4.827605 4.989892 5.841692 0.000000 16 C 3.950455 3.239588 3.336449 4.323634 2.228186 17 C 4.323634 2.894502 2.819040 3.950455 2.228186 18 H 6.690537 5.640767 5.633858 6.690537 1.105038 19 H 3.722229 3.437072 3.417721 4.480833 3.178357 20 H 4.480833 2.747248 2.293921 3.722229 3.178357 21 H 6.312190 5.381904 5.706197 6.312190 1.092905 22 O 5.416961 3.950811 4.008669 4.913205 1.421575 23 O 4.913205 4.379090 4.630023 5.416961 1.421575 16 17 18 19 20 16 C 0.000000 17 C 1.358216 0.000000 18 H 2.824750 2.824750 0.000000 19 H 1.078786 2.209438 3.586547 0.000000 20 H 2.209438 1.078786 3.586547 2.737295 0.000000 21 H 3.088204 3.088204 1.809080 4.054892 4.054892 22 O 2.245788 1.390870 2.074771 3.275814 2.113081 23 O 1.390870 2.245788 2.074771 2.113081 3.275814 21 22 23 21 H 0.000000 22 O 2.063415 0.000000 23 O 2.063415 2.289066 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group CS[SG(CH2),X(C8H10O2)] Deg. of freedom 33 Full point group CS NOp 2 Rotational constants (GHZ): 1.9351311 0.9867320 0.9171910 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 647.0340816770 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 off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.06D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCB3_ENDO.chk" B after Tr= -0.000126 -0.000146 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000003 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. 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) = -500.493188522 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.32D-01 1.40D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.35D-02 3.37D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.58D-05 1.75D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.21D-07 7.93D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.36D-10 1.82D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.00D-13 4.31D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.74D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.17D-15 Solved reduced A of dimension 390 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004911861 -0.007453717 -0.002396239 2 1 -0.000315116 -0.000482797 -0.000163553 3 6 0.000324325 -0.000144981 -0.001190128 4 1 0.000202247 0.000328916 0.000006754 5 6 0.000324325 -0.000144981 0.001190128 6 1 0.000202247 0.000328916 -0.000006754 7 6 -0.004911861 -0.007453717 0.002396239 8 1 -0.000315116 -0.000482797 0.000163553 9 6 -0.000438966 -0.000469075 0.000097000 10 1 -0.000126912 0.000286651 0.000000483 11 1 0.000405012 -0.000128219 -0.000051417 12 6 -0.000438966 -0.000469075 -0.000097000 13 1 -0.000126912 0.000286651 -0.000000483 14 1 0.000405012 -0.000128219 0.000051417 15 6 -0.000663133 0.000640393 0.000000000 16 6 0.006446577 0.007225614 -0.000987731 17 6 0.006446577 0.007225614 0.000987731 18 1 0.000002527 0.000007685 0.000000000 19 1 -0.000566460 -0.000217851 0.000032568 20 1 -0.000566460 -0.000217851 -0.000032568 21 1 -0.000046798 0.000068784 0.000000000 22 8 -0.000665144 0.000697028 -0.000038971 23 8 -0.000665144 0.000697028 0.000038971 ------------------------------------------------------------------- Cartesian Forces: Max 0.007453717 RMS 0.002313487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003328 at pt 28 Maximum DWI gradient std dev = 0.019738491 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 0.79669 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.317247 -1.198063 -1.385385 2 1 0 -0.253399 -1.038261 -2.460371 3 6 0 -1.450659 -0.850454 -0.717397 4 1 0 -2.269457 -0.368562 -1.245561 5 6 0 -1.450659 -0.850454 0.717397 6 1 0 -2.269457 -0.368562 1.245561 7 6 0 -0.317247 -1.198063 1.385385 8 1 0 -0.253399 -1.038261 2.460371 9 6 0 0.716230 -2.120053 0.779406 10 1 0 1.716139 -1.891558 1.172437 11 1 0 0.496574 -3.136361 1.135792 12 6 0 0.716230 -2.120053 -0.779406 13 1 0 1.716139 -1.891558 -1.172437 14 1 0 0.496574 -3.136361 -1.135792 15 6 0 -0.200422 2.557715 0.000000 16 6 0 0.951937 0.780266 0.676235 17 6 0 0.951937 0.780266 -0.676235 18 1 0 0.436160 3.461112 0.000000 19 1 0 1.668963 0.379677 1.374437 20 1 0 1.668963 0.379677 -1.374437 21 1 0 -1.259211 2.827881 0.000000 22 8 0 0.090322 1.765981 -1.144625 23 8 0 0.090322 1.765981 1.144625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088672 0.000000 3 C 1.360758 2.122890 0.000000 4 H 2.125734 2.447192 1.087018 0.000000 5 C 2.413948 3.401016 1.434794 2.180792 0.000000 6 H 3.379508 4.271641 2.180792 2.491122 1.087018 7 C 2.770770 3.849604 2.413948 3.379508 1.360758 8 H 3.849604 4.920741 3.401016 4.271641 2.122890 9 C 2.569914 3.550578 2.923646 4.010303 2.512197 10 H 3.340366 4.219536 3.831968 4.904202 3.364456 11 H 3.282627 4.230469 3.528654 4.580664 3.031854 12 C 1.511737 2.221733 2.512197 3.492756 2.923646 13 H 2.158920 2.503191 3.364456 4.267298 3.831968 14 H 2.116979 2.592102 3.031854 3.914548 3.528654 15 C 4.004848 4.357439 3.700455 3.794130 3.700455 16 C 3.126482 3.820755 3.220858 3.923071 2.904033 17 C 2.455098 2.818335 2.904033 3.467177 3.220858 18 H 4.918824 5.174290 4.760709 4.851617 4.760709 19 H 3.748454 4.517939 3.952345 4.789092 3.417157 20 H 2.536614 2.623981 3.417157 4.010937 3.952345 21 H 4.360597 4.691709 3.752527 3.576208 3.752527 22 O 3.001605 3.116585 3.066411 3.183554 3.561949 23 O 3.918242 4.580165 3.561949 3.979676 3.066411 6 7 8 9 10 6 H 0.000000 7 C 2.125734 0.000000 8 H 2.447192 1.088672 0.000000 9 C 3.492756 1.511737 2.221733 0.000000 10 H 4.267298 2.158920 2.503191 1.098409 0.000000 11 H 3.914548 2.116979 2.592102 1.099156 1.743048 12 C 4.010303 2.569914 3.550578 1.558811 2.204931 13 H 4.904202 3.340366 4.219536 2.204931 2.344875 14 H 4.580664 3.282627 4.230469 2.179246 2.892196 15 C 3.794130 4.004848 4.357439 4.830034 4.984359 16 C 3.467177 2.455098 2.818335 2.911709 2.822917 17 C 3.923071 3.126482 3.820755 3.253659 3.337699 18 H 4.851617 4.918824 5.174290 5.642279 5.627080 19 H 4.010937 2.536614 2.623981 2.740513 2.280688 20 H 4.789092 3.748454 4.517939 3.434441 3.412814 21 H 3.576208 4.360597 4.691709 5.384411 5.700913 22 O 3.979676 3.918242 4.580165 4.381200 4.624894 23 O 3.183554 3.001605 3.116585 3.953024 4.002704 11 12 13 14 15 11 H 0.000000 12 C 2.179246 0.000000 13 H 2.892196 1.098409 0.000000 14 H 2.271584 1.099156 1.743048 0.000000 15 C 5.847934 4.830034 4.984359 5.847934 0.000000 16 C 3.969699 3.253659 3.337699 4.339443 2.223634 17 C 4.339443 2.911709 2.822917 3.969699 2.223634 18 H 6.694799 5.642279 5.627080 6.694799 1.105153 19 H 3.714024 3.434441 3.412814 4.476413 3.182377 20 H 4.476413 2.740513 2.280688 3.714024 3.182377 21 H 6.320204 5.384411 5.700913 6.320204 1.092714 22 O 5.422020 3.953024 4.002704 4.919154 1.421809 23 O 4.919154 4.381200 4.624894 5.422020 1.421809 16 17 18 19 20 16 C 0.000000 17 C 1.352471 0.000000 18 H 2.812518 2.812518 0.000000 19 H 1.077999 2.209039 3.592230 0.000000 20 H 2.209039 1.077999 3.592230 2.748874 0.000000 21 H 3.088559 3.088559 1.809769 4.056720 4.056720 22 O 2.242665 1.390469 2.074425 3.280185 2.113470 23 O 1.390469 2.242665 2.074425 2.113470 3.280185 21 22 23 21 H 0.000000 22 O 2.063743 0.000000 23 O 2.063743 2.289250 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group CS[SG(CH2),X(C8H10O2)] Deg. of freedom 33 Full point group CS NOp 2 Rotational constants (GHZ): 1.9284882 0.9821942 0.9134594 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 646.2207970823 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 off. 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 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCB3_ENDO.chk" B after Tr= -0.000130 -0.000167 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000012 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. 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) = -500.494830957 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.32D-01 1.31D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.30D-02 3.49D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.22D-05 1.75D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.09D-07 8.10D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.21D-10 1.71D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-13 4.22D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 390 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005578165 -0.008629896 -0.002710055 2 1 -0.000401488 -0.000639421 -0.000205397 3 6 0.000309581 -0.000129031 -0.001235502 4 1 0.000204797 0.000344648 0.000001464 5 6 0.000309581 -0.000129031 0.001235502 6 1 0.000204797 0.000344648 -0.000001464 7 6 -0.005578165 -0.008629896 0.002710055 8 1 -0.000401488 -0.000639421 0.000205397 9 6 -0.000573323 -0.000735643 0.000110591 10 1 -0.000156455 0.000340266 -0.000006625 11 1 0.000488768 -0.000164686 -0.000052463 12 6 -0.000573323 -0.000735643 -0.000110591 13 1 -0.000156455 0.000340266 0.000006626 14 1 0.000488768 -0.000164686 0.000052463 15 6 -0.000826615 0.000789901 0.000000000 16 6 0.007392548 0.008404027 -0.000962733 17 6 0.007392548 0.008404027 0.000962733 18 1 -0.000009212 0.000019348 0.000000000 19 1 -0.000531455 -0.000187421 0.000056742 20 1 -0.000531455 -0.000187421 -0.000056742 21 1 -0.000060454 0.000075673 0.000000000 22 8 -0.000706668 0.000954696 -0.000013224 23 8 -0.000706668 0.000954696 0.000013224 ------------------------------------------------------------------- Cartesian Forces: Max 0.008629896 RMS 0.002666122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002828 at pt 28 Maximum DWI gradient std dev = 0.014067815 at pt 24 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 1.06224 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.327206 -1.213384 -1.390076 2 1 0 -0.262198 -1.052528 -2.464823 3 6 0 -1.450041 -0.850701 -0.719612 4 1 0 -2.265745 -0.361457 -1.245743 5 6 0 -1.450041 -0.850701 0.719612 6 1 0 -2.265745 -0.361457 1.245743 7 6 0 -0.327206 -1.213384 1.390076 8 1 0 -0.262198 -1.052528 2.464823 9 6 0 0.715174 -2.121493 0.779557 10 1 0 1.713195 -1.884342 1.172273 11 1 0 0.506840 -3.140605 1.135034 12 6 0 0.715174 -2.121493 -0.779557 13 1 0 1.713195 -1.884342 -1.172273 14 1 0 0.506840 -3.140605 -1.135034 15 6 0 -0.201934 2.559150 0.000000 16 6 0 0.964765 0.795376 0.673915 17 6 0 0.964765 0.795376 -0.673915 18 1 0 0.435847 3.461818 0.000000 19 1 0 1.661945 0.374669 1.379349 20 1 0 1.661945 0.374669 -1.379349 21 1 0 -1.260527 2.829352 0.000000 22 8 0 0.089419 1.767377 -1.144660 23 8 0 0.089419 1.767377 1.144660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088661 0.000000 3 C 1.357136 2.120723 0.000000 4 H 2.122391 2.444982 1.086990 0.000000 5 C 2.417246 3.404751 1.439224 2.183427 0.000000 6 H 3.381014 4.273181 2.183427 2.491486 1.086990 7 C 2.780152 3.858801 2.417246 3.381014 1.357136 8 H 3.858801 4.929647 3.404751 4.273181 2.120723 9 C 2.572649 3.553019 2.924136 4.010666 2.511306 10 H 3.343510 4.221678 3.828016 4.898770 3.358478 11 H 3.284204 4.232075 3.537337 4.591186 3.040661 12 C 1.511275 2.222176 2.511306 3.492983 2.924136 13 H 2.158903 2.502954 3.358478 4.261050 3.828016 14 H 2.115386 2.592263 3.040661 3.927231 3.537337 15 C 4.022439 4.373008 3.701715 3.786970 3.701715 16 C 3.156639 3.843419 3.237711 3.931863 2.922831 17 C 2.493430 2.850884 2.922831 3.478713 3.237711 18 H 4.936808 5.190562 4.761537 4.844369 4.761537 19 H 3.761429 4.529556 3.948623 4.781186 3.408994 20 H 2.545339 2.630109 3.408994 3.998310 3.948623 21 H 4.375741 4.705423 3.754536 3.569818 3.754536 22 O 3.019725 3.133421 3.066746 3.176311 3.563675 23 O 3.934895 4.593895 3.563675 3.974011 3.066746 6 7 8 9 10 6 H 0.000000 7 C 2.122391 0.000000 8 H 2.444982 1.088661 0.000000 9 C 3.492983 1.511275 2.222176 0.000000 10 H 4.261050 2.158903 2.502954 1.098414 0.000000 11 H 3.927231 2.115386 2.592263 1.099252 1.742089 12 C 4.010666 2.572649 3.553019 1.559114 2.204978 13 H 4.898770 3.343510 4.221678 2.204978 2.344546 14 H 4.591186 3.284204 4.232075 2.178911 2.890875 15 C 3.786970 4.022439 4.373008 4.832930 4.978611 16 C 3.478713 2.493430 2.850884 2.929434 2.826552 17 C 3.931863 3.156639 3.843419 3.268486 3.339079 18 H 4.844369 4.936808 5.190562 5.644386 5.620255 19 H 3.998310 2.545339 2.630109 2.736229 2.269061 20 H 4.781186 3.761429 4.529556 3.433376 3.408303 21 H 3.569818 4.375741 4.705423 5.387204 5.695275 22 O 3.974011 3.934895 4.593895 4.383776 4.619511 23 O 3.176311 3.019725 3.133421 3.955778 3.996557 11 12 13 14 15 11 H 0.000000 12 C 2.178911 0.000000 13 H 2.890875 1.098414 0.000000 14 H 2.270069 1.099252 1.742089 0.000000 15 C 5.854730 4.832930 4.978611 5.854730 0.000000 16 C 3.989269 3.268486 3.339079 4.355909 2.219515 17 C 4.355909 2.929434 2.826552 3.989269 2.219515 18 H 6.699651 5.644386 5.620255 6.699651 1.105249 19 H 3.708248 3.433376 3.408303 4.473649 3.185688 20 H 4.473649 2.736229 2.269061 3.708248 3.185688 21 H 6.328686 5.387204 5.695275 6.328686 1.092533 22 O 5.427663 3.955778 3.996557 4.925710 1.421984 23 O 4.925710 4.383776 4.619511 5.427663 1.421984 16 17 18 19 20 16 C 0.000000 17 C 1.347831 0.000000 18 H 2.800683 2.800683 0.000000 19 H 1.077354 2.208834 3.596722 0.000000 20 H 2.208834 1.077354 3.596722 2.758698 0.000000 21 H 3.089198 3.089198 1.810442 4.058191 4.058191 22 O 2.240142 1.390186 2.073979 3.283763 2.113659 23 O 1.390186 2.240142 2.073979 2.113659 3.283763 21 22 23 21 H 0.000000 22 O 2.064072 0.000000 23 O 2.064072 2.289321 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group CS[SG(CH2),X(C8H10O2)] Deg. of freedom 33 Full point group CS NOp 2 Rotational constants (GHZ): 1.9217065 0.9774198 0.9095651 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 645.3561385806 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 off. 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 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCB3_ENDO.chk" B after Tr= -0.000131 -0.000186 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000023 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. 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) = -500.496651795 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.33D-01 1.23D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.25D-02 3.59D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 8.90D-05 1.75D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.00D-07 8.18D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.10D-10 1.63D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-13 4.15D-08. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 390 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005884898 -0.009288271 -0.002820512 2 1 -0.000474614 -0.000780005 -0.000233859 3 6 0.000264122 -0.000107383 -0.001171491 4 1 0.000190421 0.000326684 -0.000003318 5 6 0.000264122 -0.000107383 0.001171491 6 1 0.000190421 0.000326684 0.000003318 7 6 -0.005884898 -0.009288271 0.002820512 8 1 -0.000474614 -0.000780005 0.000233859 9 6 -0.000693547 -0.001027923 0.000116711 10 1 -0.000182086 0.000373628 -0.000015227 11 1 0.000546383 -0.000192594 -0.000048133 12 6 -0.000693547 -0.001027923 -0.000116711 13 1 -0.000182086 0.000373628 0.000015227 14 1 0.000546383 -0.000192594 0.000048133 15 6 -0.000966867 0.000918589 0.000000000 16 6 0.007879265 0.009082819 -0.000823852 17 6 0.007879265 0.009082819 0.000823852 18 1 -0.000028920 0.000036292 0.000000000 19 1 -0.000446666 -0.000114255 0.000059885 20 1 -0.000446666 -0.000114255 -0.000059885 21 1 -0.000074789 0.000074065 0.000000000 22 8 -0.000663091 0.001212828 0.000028826 23 8 -0.000663091 0.001212828 -0.000028826 ------------------------------------------------------------------- Cartesian Forces: Max 0.009288271 RMS 0.002857430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002278 at pt 28 Maximum DWI gradient std dev = 0.010709552 at pt 25 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 1.32780 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.336966 -1.228756 -1.394616 2 1 0 -0.271893 -1.068683 -2.469483 3 6 0 -1.449565 -0.850897 -0.721544 4 1 0 -2.262503 -0.355302 -1.245963 5 6 0 -1.449565 -0.850897 0.721544 6 1 0 -2.262503 -0.355302 1.245963 7 6 0 -0.336966 -1.228756 1.394616 8 1 0 -0.271893 -1.068683 2.469483 9 6 0 0.713977 -2.123348 0.779702 10 1 0 1.709941 -1.876955 1.171964 11 1 0 0.517525 -3.145174 1.134446 12 6 0 0.713977 -2.123348 -0.779702 13 1 0 1.709941 -1.876955 -1.171964 14 1 0 0.517525 -3.145174 -1.134446 15 6 0 -0.203594 2.560719 0.000000 16 6 0 0.977562 0.810566 0.672077 17 6 0 0.977562 0.810566 -0.672077 18 1 0 0.435090 3.462847 0.000000 19 1 0 1.656605 0.371792 1.383395 20 1 0 1.656605 0.371792 -1.383395 21 1 0 -1.262081 2.830654 0.000000 22 8 0 0.088651 1.769024 -1.144635 23 8 0 0.088651 1.769024 1.144635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088667 0.000000 3 C 1.354134 2.118875 0.000000 4 H 2.119602 2.443040 1.086967 0.000000 5 C 2.420493 3.408371 1.443089 2.185765 0.000000 6 H 3.382791 4.275042 2.185765 2.491926 1.086967 7 C 2.789232 3.867960 2.420493 3.382791 1.354134 8 H 3.867960 4.938965 3.408371 4.275042 2.118875 9 C 2.575351 3.555483 2.924685 4.011077 2.510662 10 H 3.346240 4.223873 3.823695 4.893068 3.352335 11 H 3.286178 4.233591 3.546526 4.601987 3.050186 12 C 1.510925 2.222524 2.510662 3.493253 2.924685 13 H 2.158603 2.502903 3.352335 4.254553 3.823695 14 H 2.114355 2.591778 3.050186 3.940098 3.546526 15 C 4.040157 4.390395 3.702998 3.780835 3.702998 16 C 3.187168 3.868088 3.254778 3.941592 2.941742 17 C 2.531577 2.885027 2.941742 3.490933 3.254778 18 H 4.955014 5.208928 4.762451 4.838151 4.762451 19 H 3.775371 4.542988 3.946394 4.775102 3.403131 20 H 2.556600 2.640768 3.403131 3.988353 3.946394 21 H 4.390855 4.720556 3.756274 3.564209 3.756274 22 O 3.038145 3.152427 3.067426 3.170325 3.565490 23 O 3.951662 4.609167 3.565490 3.969339 3.067426 6 7 8 9 10 6 H 0.000000 7 C 2.119602 0.000000 8 H 2.443040 1.088667 0.000000 9 C 3.493253 1.510925 2.222524 0.000000 10 H 4.254553 2.158603 2.502903 1.098419 0.000000 11 H 3.940098 2.114355 2.591778 1.099347 1.741162 12 C 4.011077 2.575351 3.555483 1.559404 2.204916 13 H 4.893068 3.346240 4.223873 2.204916 2.343928 14 H 4.601987 3.286178 4.233591 2.178689 2.889596 15 C 3.780835 4.040157 4.390395 4.836358 4.972732 16 C 3.490933 2.531577 2.885027 2.947696 2.830024 17 C 3.941592 3.187168 3.868088 3.284051 3.340603 18 H 4.838151 4.955014 5.208928 5.647237 5.613575 19 H 3.988353 2.556600 2.640768 2.734724 2.259294 20 H 4.775102 3.775371 4.542988 3.434132 3.404345 21 H 3.564209 4.390855 4.720556 5.390257 5.689288 22 O 3.969339 3.951662 4.609167 4.386874 4.613932 23 O 3.170325 3.038145 3.152427 3.959137 3.990299 11 12 13 14 15 11 H 0.000000 12 C 2.178689 0.000000 13 H 2.889596 1.098419 0.000000 14 H 2.268892 1.099347 1.741162 0.000000 15 C 5.862098 4.836358 4.972732 5.862098 0.000000 16 C 4.009151 3.284051 3.340603 4.372989 2.215819 17 C 4.372989 2.947696 2.830024 4.009151 2.215819 18 H 6.705199 5.647237 5.613575 6.705199 1.105329 19 H 3.705203 3.434132 3.404345 4.472815 3.188342 20 H 4.472815 2.734724 2.259294 3.705203 3.188342 21 H 6.337546 5.390257 5.689288 6.337546 1.092364 22 O 5.433920 3.959137 3.990299 4.932887 1.422103 23 O 4.932887 4.386874 4.613932 5.433920 1.422103 16 17 18 19 20 16 C 0.000000 17 C 1.344154 0.000000 18 H 2.789365 2.789365 0.000000 19 H 1.076845 2.208752 3.600069 0.000000 20 H 2.208752 1.076845 3.600069 2.766791 0.000000 21 H 3.090055 3.090055 1.811093 4.059373 4.059373 22 O 2.238134 1.390005 2.073462 3.286590 2.113703 23 O 1.390005 2.238134 2.073462 2.113703 3.286590 21 22 23 21 H 0.000000 22 O 2.064395 0.000000 23 O 2.064395 2.289270 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group CS[SG(CH2),X(C8H10O2)] Deg. of freedom 33 Full point group CS NOp 2 Rotational constants (GHZ): 1.9148668 0.9724019 0.9055082 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 644.4441789757 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 off. 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 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCB3_ENDO.chk" B after Tr= -0.000131 -0.000205 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000034 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. 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) = -500.498558190 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.33D-01 1.23D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-02 3.69D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 8.63D-05 1.74D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.92D-07 8.18D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.03D-10 1.67D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-13 4.10D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005926353 -0.009533837 -0.002764461 2 1 -0.000531613 -0.000895986 -0.000247704 3 6 0.000211194 -0.000095933 -0.001046544 4 1 0.000165370 0.000286480 -0.000007480 5 6 0.000211194 -0.000095933 0.001046544 6 1 0.000165370 0.000286480 0.000007480 7 6 -0.005926353 -0.009533837 0.002764461 8 1 -0.000531613 -0.000895986 0.000247704 9 6 -0.000794937 -0.001321378 0.000115216 10 1 -0.000203149 0.000387794 -0.000024110 11 1 0.000577904 -0.000211591 -0.000039729 12 6 -0.000794937 -0.001321378 -0.000115216 13 1 -0.000203149 0.000387794 0.000024110 14 1 0.000577904 -0.000211591 0.000039729 15 6 -0.001086115 0.001027813 0.000000000 16 6 0.007994470 0.009363236 -0.000648278 17 6 0.007994470 0.009363236 0.000648278 18 1 -0.000056034 0.000058251 0.000000000 19 1 -0.000329224 -0.000016766 0.000051930 20 1 -0.000329224 -0.000016766 -0.000051930 21 1 -0.000089725 0.000064115 0.000000000 22 8 -0.000547725 0.001462893 0.000076507 23 8 -0.000547725 0.001462893 -0.000076507 ------------------------------------------------------------------- Cartesian Forces: Max 0.009533837 RMS 0.002922743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001754 at pt 33 Maximum DWI gradient std dev = 0.008380647 at pt 24 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 1.59335 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.346531 -1.244150 -1.398939 2 1 0 -0.282453 -1.086678 -2.474269 3 6 0 -1.449205 -0.851078 -0.723211 4 1 0 -2.259752 -0.350146 -1.246223 5 6 0 -1.449205 -0.851078 0.723211 6 1 0 -2.259752 -0.350146 1.246223 7 6 0 -0.346531 -1.244150 1.398939 8 1 0 -0.282453 -1.086678 2.474269 9 6 0 0.712634 -2.125649 0.779835 10 1 0 1.706370 -1.869488 1.171510 11 1 0 0.528510 -3.150046 1.134059 12 6 0 0.712634 -2.125649 -0.779835 13 1 0 1.706370 -1.869488 -1.171510 14 1 0 0.528510 -3.150046 -1.134059 15 6 0 -0.205423 2.562440 0.000000 16 6 0 0.990261 0.825814 0.670642 17 6 0 0.990261 0.825814 -0.670642 18 1 0 0.433751 3.464307 0.000000 19 1 0 1.653169 0.371177 1.386626 20 1 0 1.653169 0.371177 -1.386626 21 1 0 -1.263922 2.831689 0.000000 22 8 0 0.088064 1.770955 -1.144550 23 8 0 0.088064 1.770955 1.144550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088686 0.000000 3 C 1.351667 2.117314 0.000000 4 H 2.117305 2.441370 1.086950 0.000000 5 C 2.423616 3.411846 1.446422 2.187828 0.000000 6 H 3.384751 4.277177 2.187828 2.492446 1.086950 7 C 2.797878 3.876937 2.423616 3.384751 1.351667 8 H 3.876937 4.948537 3.411846 4.277177 2.117314 9 C 2.577970 3.557928 2.925274 4.011534 2.510236 10 H 3.348531 4.226099 3.819002 4.887122 3.346010 11 H 3.288497 4.234994 3.556130 4.612980 3.060295 12 C 1.510682 2.222783 2.510236 3.493567 2.925274 13 H 2.158048 2.503076 3.346010 4.247835 3.819002 14 H 2.113834 2.590620 3.060295 3.953027 3.556130 15 C 4.057964 4.409535 3.704340 3.775778 3.704340 16 C 3.217907 3.894597 3.271969 3.952194 2.960696 17 C 2.569470 2.920701 2.960696 3.503821 3.271969 18 H 4.973473 5.229380 4.763517 4.833020 4.763517 19 H 3.790443 4.558342 3.945889 4.771075 3.399816 20 H 2.570648 2.656114 3.399816 3.981328 3.945889 21 H 4.405803 4.736970 3.757677 3.559329 3.757677 22 O 3.056868 3.173563 3.068514 3.165699 3.567462 23 O 3.968510 4.625927 3.567462 3.965742 3.068514 6 7 8 9 10 6 H 0.000000 7 C 2.117305 0.000000 8 H 2.441370 1.088686 0.000000 9 C 3.493567 1.510682 2.222783 0.000000 10 H 4.247835 2.158048 2.503076 1.098425 0.000000 11 H 3.953027 2.113834 2.590620 1.099439 1.740283 12 C 4.011534 2.577970 3.557928 1.559670 2.204740 13 H 4.887122 3.348531 4.226099 2.204740 2.343021 14 H 4.612980 3.288497 4.234994 2.178596 2.888396 15 C 3.775778 4.057964 4.409535 4.840367 4.966828 16 C 3.503821 2.569470 2.920701 2.966501 2.833431 17 C 3.952194 3.217907 3.894597 3.300317 3.342303 18 H 4.833020 4.973473 5.229380 5.650975 5.607259 19 H 3.981328 2.570648 2.656114 2.736227 2.251596 20 H 4.771075 3.790443 4.558342 3.436903 3.401099 21 H 3.559329 4.405803 4.736970 5.393525 5.682969 22 O 3.965742 3.968510 4.625927 4.390543 4.608240 23 O 3.165699 3.056868 3.173563 3.963159 3.984026 11 12 13 14 15 11 H 0.000000 12 C 2.178596 0.000000 13 H 2.888396 1.098425 0.000000 14 H 2.268118 1.099439 1.740283 0.000000 15 C 5.870029 4.840367 4.966828 5.870029 0.000000 16 C 4.029321 3.300317 3.342303 4.390628 2.212531 17 C 4.390628 2.966501 2.833431 4.029321 2.212531 18 H 6.711537 5.650975 5.607259 6.711537 1.105399 19 H 3.705086 3.436903 3.401099 4.474117 3.190413 20 H 4.474117 2.736227 2.251596 3.705086 3.190413 21 H 6.346657 5.393525 5.682969 6.346657 1.092206 22 O 5.440800 3.963159 3.984026 4.940683 1.422174 23 O 4.940683 4.390543 4.608240 5.440800 1.422174 16 17 18 19 20 16 C 0.000000 17 C 1.341284 0.000000 18 H 2.778688 2.778688 0.000000 19 H 1.076464 2.208731 3.602383 0.000000 20 H 2.208731 1.076464 3.602383 2.773253 0.000000 21 H 3.091058 3.091058 1.811712 4.060329 4.060329 22 O 2.236554 1.389907 2.072905 3.288736 2.113654 23 O 1.389907 2.236554 2.072905 2.113654 3.288736 21 22 23 21 H 0.000000 22 O 2.064708 0.000000 23 O 2.064708 2.289101 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group CS[SG(CH2),X(C8H10O2)] Deg. of freedom 33 Full point group CS NOp 2 Rotational constants (GHZ): 1.9080516 0.9671401 0.9012910 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 643.4904019525 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 off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCB3_ENDO.chk" B after Tr= -0.000130 -0.000221 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000045 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. 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) = -500.500480212 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.34D-01 1.26D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.18D-02 3.77D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 8.39D-05 1.73D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.86D-07 8.12D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.98D-10 1.70D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.67D-13 4.05D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005782817 -0.009469536 -0.002585394 2 1 -0.000570957 -0.000981786 -0.000247197 3 6 0.000163116 -0.000104539 -0.000897213 4 1 0.000135231 0.000234256 -0.000010967 5 6 0.000163116 -0.000104539 0.000897213 6 1 0.000135231 0.000234256 0.000010967 7 6 -0.005782817 -0.009469536 0.002585394 8 1 -0.000570957 -0.000981786 0.000247197 9 6 -0.000875789 -0.001595290 0.000107072 10 1 -0.000219384 0.000385010 -0.000032292 11 1 0.000585377 -0.000222333 -0.000028910 12 6 -0.000875789 -0.001595290 -0.000107072 13 1 -0.000219384 0.000385010 0.000032292 14 1 0.000585377 -0.000222333 0.000028910 15 6 -0.001187409 0.001116986 0.000000000 16 6 0.007831263 0.009343444 -0.000481463 17 6 0.007831263 0.009343444 0.000481463 18 1 -0.000089210 0.000083858 0.000000000 19 1 -0.000197473 0.000088707 0.000040058 20 1 -0.000197473 0.000088707 -0.000040058 21 1 -0.000104961 0.000046629 0.000000000 22 8 -0.000377777 0.001698330 0.000119609 23 8 -0.000377777 0.001698330 -0.000119609 ------------------------------------------------------------------- Cartesian Forces: Max 0.009469536 RMS 0.002895629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001326 at pt 33 Maximum DWI gradient std dev = 0.006791191 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 1.85890 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355902 -1.259534 -1.402984 2 1 0 -0.293811 -1.106376 -2.479081 3 6 0 -1.448936 -0.851286 -0.724636 4 1 0 -2.257493 -0.346008 -1.246523 5 6 0 -1.448936 -0.851286 0.724636 6 1 0 -2.257493 -0.346008 1.246523 7 6 0 -0.355902 -1.259534 1.402984 8 1 0 -0.293811 -1.106376 2.479081 9 6 0 0.711144 -2.128416 0.779950 10 1 0 1.702481 -1.862052 1.170921 11 1 0 0.539651 -3.155192 1.133892 12 6 0 0.711144 -2.128416 -0.779950 13 1 0 1.702481 -1.862052 -1.170921 14 1 0 0.539651 -3.155192 -1.133892 15 6 0 -0.207444 2.564327 0.000000 16 6 0 1.002802 0.841097 0.669535 17 6 0 1.002802 0.841097 -0.669535 18 1 0 0.431688 3.466298 0.000000 19 1 0 1.651763 0.372866 1.389125 20 1 0 1.651763 0.372866 -1.389125 21 1 0 -1.266105 2.832346 0.000000 22 8 0 0.087699 1.773202 -1.144415 23 8 0 0.087699 1.773202 1.144415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088714 0.000000 3 C 1.349646 2.116001 0.000000 4 H 2.115433 2.439960 1.086939 0.000000 5 C 2.426552 3.415141 1.449272 2.189643 0.000000 6 H 3.386807 4.279524 2.189643 2.493046 1.086939 7 C 2.805968 3.885581 2.426552 3.386807 1.349646 8 H 3.885581 4.958162 3.415141 4.279524 2.116001 9 C 2.580454 3.560307 2.925882 4.012029 2.509993 10 H 3.350366 4.228326 3.813950 4.880964 3.339498 11 H 3.291090 4.236258 3.566032 4.624057 3.070822 12 C 1.510534 2.222959 2.509993 3.493919 2.925882 13 H 2.157272 2.503499 3.339498 4.240931 3.813950 14 H 2.113751 2.588791 3.070822 3.965880 3.566032 15 C 4.075821 4.430278 3.705781 3.771813 3.705781 16 C 3.248702 3.922708 3.289209 3.963587 2.979634 17 C 2.607044 2.957755 2.979634 3.517336 3.289209 18 H 4.992209 5.251813 4.764806 4.828995 4.764806 19 H 3.806747 4.575635 3.947261 4.769245 3.399181 20 H 2.587594 2.676083 3.399181 3.977361 3.947261 21 H 4.420443 4.754443 3.758679 3.555081 3.758679 22 O 3.075895 3.196694 3.070082 3.162499 3.569669 23 O 3.985412 4.644054 3.569669 3.963276 3.070082 6 7 8 9 10 6 H 0.000000 7 C 2.115433 0.000000 8 H 2.439960 1.088714 0.000000 9 C 3.493919 1.510534 2.222959 0.000000 10 H 4.240931 2.157272 2.503499 1.098433 0.000000 11 H 3.965880 2.113751 2.588791 1.099525 1.739470 12 C 4.012029 2.580454 3.560307 1.559900 2.204449 13 H 4.880964 3.350366 4.228326 2.204449 2.341842 14 H 4.624057 3.291090 4.236258 2.178640 2.887308 15 C 3.771813 4.075821 4.430278 4.844993 4.961017 16 C 3.517336 2.607044 2.957755 2.985844 2.836891 17 C 3.963587 3.248702 3.922708 3.317240 3.344225 18 H 4.828995 4.992209 5.251813 5.655726 5.601543 19 H 3.977361 2.587594 2.676083 2.740852 2.246117 20 H 4.769245 3.806747 4.575635 3.441811 3.398715 21 H 3.555081 4.420443 4.754443 5.396943 5.676348 22 O 3.963276 3.985412 4.644054 4.394825 4.602540 23 O 3.162499 3.075895 3.196694 3.967889 3.977851 11 12 13 14 15 11 H 0.000000 12 C 2.178640 0.000000 13 H 2.887308 1.098433 0.000000 14 H 2.267784 1.099525 1.739470 0.000000 15 C 5.878499 4.844993 4.961017 5.878499 0.000000 16 C 4.049749 3.317240 3.344225 4.408762 2.209636 17 C 4.408762 2.985844 2.836891 4.049749 2.209636 18 H 6.718742 5.655726 5.601543 6.718742 1.105460 19 H 3.707982 3.441811 3.398715 4.477678 3.191993 20 H 4.477678 2.740852 2.246117 3.707982 3.191993 21 H 6.355869 5.396943 5.676348 6.355869 1.092062 22 O 5.448303 3.967889 3.977851 4.949085 1.422207 23 O 4.949085 4.394825 4.602540 5.448303 1.422207 16 17 18 19 20 16 C 0.000000 17 C 1.339070 0.000000 18 H 2.768777 2.768777 0.000000 19 H 1.076198 2.208726 3.603828 0.000000 20 H 2.208726 1.076198 3.603828 2.778250 0.000000 21 H 3.092133 3.092133 1.812291 4.061116 4.061116 22 O 2.235318 1.389872 2.072339 3.290298 2.113557 23 O 1.389872 2.235318 2.072339 2.113557 3.290298 21 22 23 21 H 0.000000 22 O 2.065007 0.000000 23 O 2.065007 2.288829 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group CS[SG(CH2),X(C8H10O2)] Deg. of freedom 33 Full point group CS NOp 2 Rotational constants (GHZ): 1.9013374 0.9616392 0.8969172 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 642.5009399446 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 off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCB3_ENDO.chk" B after Tr= -0.000130 -0.000237 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000056 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. 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) = -500.502368246 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.34D-01 1.28D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.15D-02 3.85D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 8.28D-05 1.73D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.82D-07 8.02D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.97D-10 1.72D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.64D-13 4.01D-08. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005517988 -0.009186521 -0.002327280 2 1 -0.000592495 -0.001035072 -0.000234035 3 6 0.000123526 -0.000137359 -0.000747376 4 1 0.000104489 0.000178264 -0.000013636 5 6 0.000123526 -0.000137359 0.000747376 6 1 0.000104489 0.000178264 0.000013636 7 6 -0.005517988 -0.009186521 0.002327280 8 1 -0.000592495 -0.001035072 0.000234035 9 6 -0.000936812 -0.001835217 0.000094171 10 1 -0.000230795 0.000368338 -0.000039069 11 1 0.000572464 -0.000226235 -0.000017384 12 6 -0.000936812 -0.001835217 -0.000094171 13 1 -0.000230795 0.000368338 0.000039069 14 1 0.000572464 -0.000226235 0.000017384 15 6 -0.001273765 0.001184407 0.000000000 16 6 0.007477146 0.009110685 -0.000343801 17 6 0.007477146 0.009110685 0.000343801 18 1 -0.000126553 0.000111375 0.000000000 19 1 -0.000067646 0.000189399 0.000028620 20 1 -0.000067646 0.000189399 -0.000028620 21 1 -0.000120055 0.000023082 0.000000000 22 8 -0.000171703 0.001914284 0.000150151 23 8 -0.000171703 0.001914284 -0.000150151 ------------------------------------------------------------------- Cartesian Forces: Max 0.009186521 RMS 0.002805358 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000959 at pt 33 Maximum DWI gradient std dev = 0.005555145 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 2.12445 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.365079 -1.274879 -1.406703 2 1 0 -0.305857 -1.127565 -2.483809 3 6 0 -1.448741 -0.851571 -0.725846 4 1 0 -2.255705 -0.342875 -1.246861 5 6 0 -1.448741 -0.851571 0.725846 6 1 0 -2.255705 -0.342875 1.246861 7 6 0 -0.365079 -1.274879 1.406703 8 1 0 -0.305857 -1.127565 2.483809 9 6 0 0.709504 -2.131660 0.780042 10 1 0 1.698281 -1.854766 1.170209 11 1 0 0.550790 -3.160585 1.133951 12 6 0 0.709504 -2.131660 -0.780042 13 1 0 1.698281 -1.854766 -1.170209 14 1 0 0.550790 -3.160585 -1.133951 15 6 0 -0.209679 2.566382 0.000000 16 6 0 1.015133 0.856396 0.668686 17 6 0 1.015133 0.856396 -0.668686 18 1 0 0.428762 3.468911 0.000000 19 1 0 1.652399 0.376809 1.390996 20 1 0 1.652399 0.376809 -1.390996 21 1 0 -1.268683 2.832508 0.000000 22 8 0 0.087598 1.775796 -1.144242 23 8 0 0.087598 1.775796 1.144242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088746 0.000000 3 C 1.347991 2.114897 0.000000 4 H 2.113918 2.438787 1.086931 0.000000 5 C 2.429254 3.418222 1.451692 2.191241 0.000000 6 H 3.388879 4.282003 2.191241 2.493723 1.086931 7 C 2.813405 3.893750 2.429254 3.388879 1.347991 8 H 3.893750 4.967618 3.418222 4.282003 2.114897 9 C 2.582761 3.562568 2.926491 4.012549 2.509898 10 H 3.351745 4.230513 3.808565 4.874633 3.332807 11 H 3.293876 4.237358 3.576103 4.635102 3.081593 12 C 1.510465 2.223058 2.509898 3.494300 2.926491 13 H 2.156305 2.504184 3.332807 4.233874 3.808565 14 H 2.114023 2.586335 3.081593 3.978523 3.576103 15 C 4.093684 4.452393 3.707362 3.768907 3.707362 16 C 3.279414 3.952131 3.306440 3.975670 2.998515 17 C 2.644236 2.995962 2.998515 3.531418 3.306440 18 H 5.011241 5.276036 4.766385 4.826047 4.766385 19 H 3.824318 4.594782 3.950571 4.769645 3.401237 20 H 2.607400 2.700398 3.401237 3.976430 3.950571 21 H 4.434630 4.772685 3.759217 3.551328 3.759217 22 O 3.095225 3.221607 3.072206 3.160753 3.572201 23 O 4.002355 4.663375 3.572201 3.961970 3.072206 6 7 8 9 10 6 H 0.000000 7 C 2.113918 0.000000 8 H 2.438787 1.088746 0.000000 9 C 3.494300 1.510465 2.223058 0.000000 10 H 4.233874 2.156305 2.504184 1.098444 0.000000 11 H 3.978523 2.114023 2.586335 1.099603 1.738739 12 C 4.012549 2.582761 3.562568 1.560084 2.204049 13 H 4.874633 3.351745 4.230513 2.204049 2.340418 14 H 4.635102 3.293876 4.237358 2.178817 2.886356 15 C 3.768907 4.093684 4.452393 4.850254 4.955426 16 C 3.531418 2.644236 2.995962 3.005709 2.840531 17 C 3.975670 3.279414 3.952131 3.334772 3.346435 18 H 4.826047 5.011241 5.276036 5.661597 5.596660 19 H 3.976430 2.607400 2.700398 2.748588 2.242940 20 H 4.769645 3.824318 4.594782 3.448895 3.397323 21 H 3.551328 4.434630 4.772685 5.400432 5.669463 22 O 3.961970 4.002355 4.663375 4.399756 4.596951 23 O 3.160753 3.095225 3.221607 3.973364 3.971895 11 12 13 14 15 11 H 0.000000 12 C 2.178817 0.000000 13 H 2.886356 1.098444 0.000000 14 H 2.267902 1.099603 1.738739 0.000000 15 C 5.887470 4.850254 4.955426 5.887470 0.000000 16 C 4.070407 3.334772 3.346435 4.427329 2.207115 17 C 4.427329 3.005709 2.840531 4.070407 2.207115 18 H 6.726882 5.661597 5.596660 6.726882 1.105515 19 H 3.713862 3.448895 3.397323 4.483531 3.193186 20 H 4.483531 2.748588 2.242940 3.713862 3.193186 21 H 6.365021 5.400432 5.669463 6.365021 1.091931 22 O 5.456424 3.973364 3.971895 4.958075 1.422213 23 O 4.958075 4.399756 4.596951 5.456424 1.422213 16 17 18 19 20 16 C 0.000000 17 C 1.337372 0.000000 18 H 2.759747 2.759747 0.000000 19 H 1.076032 2.208711 3.604615 0.000000 20 H 2.208711 1.076032 3.604615 2.781992 0.000000 21 H 3.093215 3.093215 1.812823 4.061780 4.061780 22 O 2.234351 1.389882 2.071791 3.291382 2.113446 23 O 1.389882 2.234351 2.071791 2.113446 3.291382 21 22 23 21 H 0.000000 22 O 2.065291 0.000000 23 O 2.065291 2.288483 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group CS[SG(CH2),X(C8H10O2)] Deg. of freedom 33 Full point group CS NOp 2 Rotational constants (GHZ): 1.8947888 0.9559085 0.8923914 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 641.4818684166 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 off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.03D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCB3_ENDO.chk" B after Tr= -0.000133 -0.000250 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000067 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. 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) = -500.504189238 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.35D-01 1.30D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.12D-02 3.93D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 8.18D-05 1.72D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-07 7.88D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.96D-10 1.72D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.63D-13 4.04D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005179632 -0.008758556 -0.002029048 2 1 -0.000597254 -0.001056392 -0.000211148 3 6 0.000091200 -0.000194165 -0.000610496 4 1 0.000076223 0.000124508 -0.000015362 5 6 0.000091200 -0.000194165 0.000610496 6 1 0.000076223 0.000124508 0.000015362 7 6 -0.005179632 -0.008758556 0.002029048 8 1 -0.000597254 -0.001056392 0.000211148 9 6 -0.000980204 -0.002033155 0.000078925 10 1 -0.000237605 0.000341122 -0.000044053 11 1 0.000543694 -0.000225086 -0.000006542 12 6 -0.000980204 -0.002033155 -0.000078925 13 1 -0.000237605 0.000341122 0.000044053 14 1 0.000543694 -0.000225086 0.000006542 15 6 -0.001347576 0.001228980 0.000000000 16 6 0.007006725 0.008736049 -0.000239813 17 6 0.007006725 0.008736049 0.000239813 18 1 -0.000165983 0.000138743 0.000000000 19 1 0.000048051 0.000276872 0.000019467 20 1 0.000048051 0.000276872 -0.000019467 21 1 -0.000134391 -0.000004777 0.000000000 22 8 0.000052778 0.002107329 0.000163951 23 8 0.000052778 0.002107329 -0.000163951 ------------------------------------------------------------------- Cartesian Forces: Max 0.008758556 RMS 0.002675455 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000668 at pt 33 Maximum DWI gradient std dev = 0.004616957 at pt 47 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 2.39000 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.374056 -1.290152 -1.410063 2 1 0 -0.318453 -1.149968 -2.488346 3 6 0 -1.448608 -0.851984 -0.726868 4 1 0 -2.254350 -0.340699 -1.247231 5 6 0 -1.448608 -0.851984 0.726868 6 1 0 -2.254350 -0.340699 1.247231 7 6 0 -0.374056 -1.290152 1.410063 8 1 0 -0.318453 -1.149968 2.488346 9 6 0 0.707710 -2.135386 0.780110 10 1 0 1.693782 -1.847753 1.169391 11 1 0 0.561773 -3.166202 1.134227 12 6 0 0.707710 -2.135386 -0.780110 13 1 0 1.693782 -1.847753 -1.169391 14 1 0 0.561773 -3.166202 -1.134227 15 6 0 -0.212153 2.568604 0.000000 16 6 0 1.027216 0.871692 0.668036 17 6 0 1.027216 0.871692 -0.668036 18 1 0 0.424841 3.472216 0.000000 19 1 0 1.654983 0.382877 1.392354 20 1 0 1.654983 0.382877 -1.392354 21 1 0 -1.271705 2.832063 0.000000 22 8 0 0.087797 1.778764 -1.144050 23 8 0 0.087797 1.778764 1.144050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088778 0.000000 3 C 1.346629 2.113965 0.000000 4 H 2.112696 2.437823 1.086927 0.000000 5 C 2.431692 3.421059 1.453736 2.192647 0.000000 6 H 3.390897 4.284525 2.192647 2.494463 1.086927 7 C 2.820125 3.901324 2.431692 3.390897 1.346629 8 H 3.901324 4.976692 3.421059 4.284525 2.113965 9 C 2.584858 3.564668 2.927082 4.013081 2.509913 10 H 3.352679 4.232615 3.802890 4.868165 3.325958 11 H 3.296778 4.238281 3.586211 4.646005 3.092438 12 C 1.510456 2.223090 2.509913 3.494697 2.927082 13 H 2.155178 2.505122 3.325958 4.226703 3.802890 14 H 2.114573 2.583337 3.092438 3.990838 3.586211 15 C 4.111507 4.475595 3.709122 3.766989 3.709122 16 C 3.309928 3.982546 3.323630 3.988335 3.017320 17 C 2.680995 3.035039 3.017320 3.545988 3.323630 18 H 5.030573 5.301786 4.768317 4.824103 4.768317 19 H 3.843119 4.615614 3.955788 4.772196 3.405882 20 H 2.629893 2.728601 3.405882 3.978380 3.955788 21 H 4.448226 4.791360 3.759234 3.547900 3.759234 22 O 3.114855 3.248022 3.074967 3.160447 3.575152 23 O 4.019334 4.683675 3.575152 3.961819 3.074967 6 7 8 9 10 6 H 0.000000 7 C 2.112696 0.000000 8 H 2.437823 1.088778 0.000000 9 C 3.494697 1.510456 2.223090 0.000000 10 H 4.226703 2.155178 2.505122 1.098459 0.000000 11 H 3.990838 2.114573 2.583337 1.099672 1.738100 12 C 4.013081 2.584858 3.564668 1.560219 2.203548 13 H 4.868165 3.352679 4.232615 2.203548 2.338782 14 H 4.646005 3.296778 4.238281 2.179120 2.885552 15 C 3.766989 4.111507 4.475595 4.856155 4.950179 16 C 3.545988 2.680995 3.035039 3.026080 2.844476 17 C 3.988335 3.309928 3.982546 3.352868 3.349004 18 H 4.824103 5.030573 5.301786 5.668667 5.592830 19 H 3.978380 2.629893 2.728601 2.759315 2.242081 20 H 4.772196 3.843119 4.615614 3.458117 3.397021 21 H 3.547900 4.448226 4.791360 5.403907 5.662356 22 O 3.961819 4.019334 4.683675 4.405367 4.591603 23 O 3.160447 3.114855 3.248022 3.979613 3.966290 11 12 13 14 15 11 H 0.000000 12 C 2.179120 0.000000 13 H 2.885552 1.098459 0.000000 14 H 2.268454 1.099672 1.738100 0.000000 15 C 5.896900 4.856155 4.950179 5.896900 0.000000 16 C 4.091278 3.352868 3.349004 4.446276 2.204953 17 C 4.446276 3.026080 2.844476 4.091278 2.204953 18 H 6.736008 5.668667 5.592830 6.736008 1.105565 19 H 3.722593 3.458117 3.397021 4.491623 3.194096 20 H 4.491623 2.759315 2.242081 3.722593 3.194096 21 H 6.373955 5.403907 5.662356 6.373955 1.091816 22 O 5.465152 3.979613 3.966290 4.967639 1.422205 23 O 4.967639 4.405367 4.591603 5.465152 1.422205 16 17 18 19 20 16 C 0.000000 17 C 1.336071 0.000000 18 H 2.751700 2.751700 0.000000 19 H 1.075950 2.208673 3.604984 0.000000 20 H 2.208673 1.075950 3.604984 2.784708 0.000000 21 H 3.094247 3.094247 1.813302 4.062347 4.062347 22 O 2.233594 1.389920 2.071286 3.292099 2.113345 23 O 1.389920 2.233594 2.071286 2.113345 3.292099 21 22 23 21 H 0.000000 22 O 2.065560 0.000000 23 O 2.065560 2.288100 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group CS[SG(CH2),X(C8H10O2)] Deg. of freedom 33 Full point group CS NOp 2 Rotational constants (GHZ): 1.8884539 0.9499602 0.8877183 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 640.4386372380 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 off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.03D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCB3_ENDO.chk" B after Tr= -0.000139 -0.000262 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000076 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. 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) = -500.505922604 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.35D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-02 4.00D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 8.11D-05 1.72D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.75D-07 7.72D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.97D-10 1.71D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.63D-13 4.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004801512 -0.008241080 -0.001721469 2 1 -0.000587099 -0.001048535 -0.000182062 3 6 0.000062918 -0.000271564 -0.000492342 4 1 0.000052129 0.000076690 -0.000016075 5 6 0.000062918 -0.000271564 0.000492342 6 1 0.000052129 0.000076690 0.000016075 7 6 -0.004801512 -0.008241080 0.001721469 8 1 -0.000587099 -0.001048535 0.000182062 9 6 -0.001008839 -0.002186555 0.000063658 10 1 -0.000240130 0.000306554 -0.000047124 11 1 0.000503663 -0.000220560 0.000002699 12 6 -0.001008839 -0.002186555 -0.000063659 13 1 -0.000240130 0.000306554 0.000047124 14 1 0.000503663 -0.000220560 -0.000002699 15 6 -0.001410019 0.001250688 0.000000000 16 6 0.006477472 0.008273704 -0.000165192 17 6 0.006477472 0.008273704 0.000165192 18 1 -0.000205476 0.000164116 0.000000000 19 1 0.000142493 0.000346688 0.000012884 20 1 0.000142493 0.000346688 -0.000012884 21 1 -0.000147296 -0.000035070 0.000000000 22 8 0.000280300 0.002274790 0.000160557 23 8 0.000280300 0.002274790 -0.000160557 ------------------------------------------------------------------- Cartesian Forces: Max 0.008273704 RMS 0.002523396 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000450 at pt 33 Maximum DWI gradient std dev = 0.003980809 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 2.65555 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382826 -1.305324 -1.413049 2 1 0 -0.331439 -1.173271 -2.492597 3 6 0 -1.448534 -0.852579 -0.727729 4 1 0 -2.253380 -0.339409 -1.247623 5 6 0 -1.448534 -0.852579 0.727729 6 1 0 -2.253380 -0.339409 1.247623 7 6 0 -0.382826 -1.305324 1.413049 8 1 0 -0.331439 -1.173271 2.492597 9 6 0 0.705759 -2.139591 0.780153 10 1 0 1.689003 -1.841132 1.168488 11 1 0 0.572452 -3.172030 1.134700 12 6 0 0.705759 -2.139591 -0.780153 13 1 0 1.689003 -1.841132 -1.168488 14 1 0 0.572452 -3.172030 -1.134700 15 6 0 -0.214888 2.570985 0.000000 16 6 0 1.039028 0.886971 0.667535 17 6 0 1.039028 0.886971 -0.667535 18 1 0 0.419809 3.476264 0.000000 19 1 0 1.659340 0.390883 1.393310 20 1 0 1.659340 0.390883 -1.393310 21 1 0 -1.275212 2.830906 0.000000 22 8 0 0.088330 1.782133 -1.143859 23 8 0 0.088330 1.782133 1.143859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088808 0.000000 3 C 1.345502 2.113174 0.000000 4 H 2.111713 2.437036 1.086927 0.000000 5 C 2.433854 3.423630 1.455458 2.193886 0.000000 6 H 3.392807 4.287007 2.193886 2.495245 1.086927 7 C 2.826098 3.908216 2.433854 3.392807 1.345502 8 H 3.908216 4.985194 3.423630 4.287007 2.113174 9 C 2.586726 3.566573 2.927642 4.013606 2.510006 10 H 3.353192 4.234591 3.796974 4.861599 3.318983 11 H 3.299723 4.239026 3.596231 4.656665 3.103202 12 C 1.510489 2.223065 2.510006 3.495095 2.927642 13 H 2.153921 2.506290 3.318983 4.219457 3.796974 14 H 2.115331 2.579911 3.103202 4.002727 3.596231 15 C 4.129246 4.499564 3.711099 3.765953 3.711099 16 C 3.340158 4.013628 3.340773 4.001474 3.036054 17 C 2.717281 3.074675 3.036054 3.560963 3.340773 18 H 5.050199 5.328751 4.770659 4.823056 4.770659 19 H 3.863056 4.637892 3.962813 4.776738 3.412928 20 H 2.654796 2.760110 3.412928 3.982955 3.962813 21 H 4.461105 4.810112 3.758682 3.544612 3.758682 22 O 3.134779 3.275624 3.078445 3.161537 3.578617 23 O 4.036354 4.704724 3.578617 3.962793 3.078445 6 7 8 9 10 6 H 0.000000 7 C 2.111713 0.000000 8 H 2.437036 1.088808 0.000000 9 C 3.495095 1.510489 2.223065 0.000000 10 H 4.219457 2.153921 2.506290 1.098477 0.000000 11 H 4.002727 2.115331 2.579911 1.099730 1.737562 12 C 4.013606 2.586726 3.566573 1.560306 2.202963 13 H 4.861599 3.353192 4.234591 2.202963 2.336975 14 H 4.656665 3.299723 4.239026 2.179533 2.884900 15 C 3.765953 4.129246 4.499564 4.862690 4.945395 16 C 3.560963 2.717281 3.074675 3.046938 2.848853 17 C 4.001474 3.340158 4.013628 3.371490 3.352013 18 H 4.823056 5.050199 5.328751 5.676992 5.590252 19 H 3.982955 2.654796 2.760110 2.772828 2.243504 20 H 4.776738 3.863056 4.637892 3.469374 3.397878 21 H 3.544612 4.461105 4.810112 5.407285 5.655075 22 O 3.962793 4.036354 4.704724 4.411685 4.586627 23 O 3.161537 3.134779 3.275624 3.986655 3.961163 11 12 13 14 15 11 H 0.000000 12 C 2.179533 0.000000 13 H 2.884900 1.098477 0.000000 14 H 2.269399 1.099730 1.737562 0.000000 15 C 5.906748 4.862690 4.945395 5.906748 0.000000 16 C 4.112351 3.371490 3.352013 4.465561 2.203137 17 C 4.465561 3.046938 2.848853 4.112351 2.203137 18 H 6.746159 5.676992 5.590252 6.746159 1.105610 19 H 3.733973 3.469374 3.397878 4.501834 3.194822 20 H 4.501834 2.772828 2.243504 3.733973 3.194822 21 H 6.382527 5.407285 5.655075 6.382527 1.091717 22 O 5.474481 3.986655 3.961163 4.977770 1.422196 23 O 4.977770 4.411685 4.586627 5.474481 1.422196 16 17 18 19 20 16 C 0.000000 17 C 1.335071 0.000000 18 H 2.744718 2.744718 0.000000 19 H 1.075936 2.208613 3.605181 0.000000 20 H 2.208613 1.075936 3.605181 2.786620 0.000000 21 H 3.095189 3.095189 1.813721 4.062834 4.062834 22 O 2.233001 1.389974 2.070839 3.292548 2.113262 23 O 1.389974 2.233001 2.070839 2.113262 3.292548 21 22 23 21 H 0.000000 22 O 2.065813 0.000000 23 O 2.065813 2.287718 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group CS[SG(CH2),X(C8H10O2)] Deg. of freedom 33 Full point group CS NOp 2 Rotational constants (GHZ): 1.8823637 0.9438082 0.8829018 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 639.3757034479 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 off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.02D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_IRCB3_ENDO.chk" B after Tr= -0.000149 -0.000272 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000084 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. 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) = -500.507556651 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00