Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12236. 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 28-Feb-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Exercise 1\POP\produc tMOs.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=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=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ---------- productMOs ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.26115 0.70399 -0.28519 H -1.848 1.22036 -1.04437 C -0.38152 1.41003 0.50947 H -0.26913 2.48054 0.40033 H -0.06523 1.04061 1.47999 C -1.25936 -0.70711 -0.2849 H -1.84497 -1.22532 -1.04378 C -0.37772 -1.41051 0.50994 H -0.06243 -1.03978 1.48031 H -0.26285 -2.48084 0.40151 C 1.45587 0.69246 -0.25369 H 1.98237 1.2486 0.51177 H 1.29188 1.24513 -1.17088 C 1.4571 -0.68932 -0.25441 H 1.29377 -1.24121 -1.17221 H 1.98525 -1.24534 0.51003 Add virtual bond connecting atoms C11 and C3 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3798 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4111 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0819 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0855 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.115 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.1145 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1402 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.3401 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.7161 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.9601 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.7709 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 99.9281 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.3689 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 102.0668 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 87.3648 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.3424 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 120.7115 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1417 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.763 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.9599 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 99.9244 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3653 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 87.3985 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 102.0675 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 89.603 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 90.0516 calculate D2E/DX2 analytically ! ! A21 A(3,11,14) 109.8908 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2117 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.9007 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.6546 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.8845 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 90.0954 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 89.5938 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.6468 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.9022 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2069 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.6882 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 156.9814 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -109.9518 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 170.2529 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -33.4539 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 59.6129 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -0.0061 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 169.7373 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) -169.7547 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) -0.0113 calculate D2E/DX2 analytically ! ! D11 D(1,3,11,12) -174.9444 calculate D2E/DX2 analytically ! ! D12 D(1,3,11,13) 70.8437 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,14) -52.0127 calculate D2E/DX2 analytically ! ! D14 D(4,3,11,12) 60.2021 calculate D2E/DX2 analytically ! ! D15 D(4,3,11,13) -54.0098 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,14) -176.8662 calculate D2E/DX2 analytically ! ! D17 D(5,3,11,12) -53.1388 calculate D2E/DX2 analytically ! ! D18 D(5,3,11,13) -167.3508 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,14) 69.7929 calculate D2E/DX2 analytically ! ! D20 D(1,6,8,9) 33.4658 calculate D2E/DX2 analytically ! ! D21 D(1,6,8,10) -170.2756 calculate D2E/DX2 analytically ! ! D22 D(1,6,8,14) -59.6374 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -156.9748 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -0.7161 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 109.9221 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 52.1268 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -70.7384 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 175.0548 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -69.6766 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) 167.4583 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 53.2514 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 176.9789 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) 54.1137 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -60.0931 calculate D2E/DX2 analytically ! ! D35 D(3,11,14,8) -0.0654 calculate D2E/DX2 analytically ! ! D36 D(3,11,14,15) 102.4298 calculate D2E/DX2 analytically ! ! D37 D(3,11,14,16) -102.053 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) 101.9374 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -155.5674 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.0501 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) -102.5134 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0182 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 155.499 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261148 0.703991 -0.285193 2 1 0 -1.848002 1.220364 -1.044370 3 6 0 -0.381515 1.410029 0.509472 4 1 0 -0.269126 2.480539 0.400326 5 1 0 -0.065231 1.040608 1.479986 6 6 0 -1.259361 -0.707111 -0.284901 7 1 0 -1.844969 -1.225317 -1.043779 8 6 0 -0.377722 -1.410512 0.509939 9 1 0 -0.062429 -1.039779 1.480305 10 1 0 -0.262848 -2.480843 0.401514 11 6 0 1.455873 0.692460 -0.253693 12 1 0 1.982370 1.248600 0.511773 13 1 0 1.291876 1.245130 -1.170883 14 6 0 1.457097 -0.689315 -0.254405 15 1 0 1.293770 -1.241212 -1.172205 16 1 0 1.985249 -1.245343 0.510027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089674 0.000000 3 C 1.379760 2.144990 0.000000 4 H 2.147130 2.483553 1.081913 0.000000 5 H 2.158561 3.095635 1.085544 1.811254 0.000000 6 C 1.411103 2.153706 2.425680 3.407523 2.755956 7 H 2.153724 2.445683 3.391067 4.278094 3.830310 8 C 2.425654 3.391034 2.820544 3.894109 2.654549 9 H 2.755838 3.830209 2.654410 3.688051 2.080389 10 H 3.407541 4.278110 3.894178 4.961386 3.688194 11 C 2.717228 3.437942 2.115023 2.569161 2.332511 12 H 3.384104 4.134505 2.369392 2.568916 2.274504 13 H 2.755941 3.142523 2.377188 2.536072 2.985075 14 C 3.054686 3.898025 2.893311 3.668309 2.884134 15 H 3.331398 3.993298 3.558609 4.332081 3.753359 16 H 3.869286 4.815566 3.557045 4.356195 3.220382 6 7 8 9 10 6 C 0.000000 7 H 1.089665 0.000000 8 C 1.379794 2.145029 0.000000 9 H 2.158533 3.095622 1.085570 0.000000 10 H 2.147168 2.483611 1.081924 1.811249 0.000000 11 C 3.054876 3.898418 2.892697 2.883165 3.667854 12 H 3.868891 4.815447 3.555406 3.218064 4.354527 13 H 3.332419 3.994879 3.558814 3.752832 4.332721 14 C 2.716687 3.437157 2.114452 2.332596 2.568660 15 H 2.755186 3.141405 2.377426 2.985910 2.536994 16 H 3.383652 4.133435 2.368737 2.275232 2.567523 11 12 13 14 15 11 C 0.000000 12 H 1.082788 0.000000 13 H 1.083317 1.818825 0.000000 14 C 1.381776 2.149059 2.146930 0.000000 15 H 2.146865 3.083685 2.486343 1.083339 0.000000 16 H 2.149090 2.493945 3.083615 1.082806 1.818809 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261148 -0.703991 -0.285193 2 1 0 1.848002 -1.220364 -1.044370 3 6 0 0.381515 -1.410029 0.509472 4 1 0 0.269126 -2.480539 0.400326 5 1 0 0.065231 -1.040608 1.479986 6 6 0 1.259361 0.707111 -0.284901 7 1 0 1.844969 1.225317 -1.043779 8 6 0 0.377722 1.410512 0.509939 9 1 0 0.062429 1.039779 1.480305 10 1 0 0.262848 2.480843 0.401514 11 6 0 -1.455873 -0.692460 -0.253693 12 1 0 -1.982370 -1.248600 0.511773 13 1 0 -1.291876 -1.245130 -1.170883 14 6 0 -1.457097 0.689315 -0.254405 15 1 0 -1.293770 1.241212 -1.172205 16 1 0 -1.985249 1.245343 0.510027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991451 3.8661733 2.4556153 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.383224368747 -1.330350461499 -0.538936993664 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 2.383224368747 -1.330350461499 -0.538936993664 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 2.383224368747 -1.330350461499 -0.538936993664 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.383224368747 -1.330350461499 -0.538936993664 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 3.492217614398 -2.306154121130 -1.973573610050 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 3.492217614398 -2.306154121130 -1.973573610050 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 0.720958772310 -2.664568760208 0.962762223725 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 0.720958772310 -2.664568760208 0.962762223725 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 0.720958772310 -2.664568760208 0.962762223725 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 0.720958772310 -2.664568760208 0.962762223725 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.508574146387 -4.687539462190 0.756506175226 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 0.508574146387 -4.687539462190 0.756506175226 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 0.123268699587 -1.966464184688 2.796767891857 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 0.123268699587 -1.966464184688 2.796767891857 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 2.379847685945 1.336245864394 -0.538385193633 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 16 SP 3 bf 38 - 41 2.379847685945 1.336245864394 -0.538385193633 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 17 SP 1 bf 42 - 45 2.379847685945 1.336245864394 -0.538385193633 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 2.379847685945 1.336245864394 -0.538385193633 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 3.486486521844 2.315513177826 -1.972456781905 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 3.486486521844 2.315513177826 -1.972456781905 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 0.713791556380 2.665481277061 0.963644725830 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 C8 Shell 22 SP 3 bf 55 - 58 0.713791556380 2.665481277061 0.963644725830 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 C8 Shell 23 SP 1 bf 59 - 62 0.713791556380 2.665481277061 0.963644725830 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 0.713791556380 2.665481277061 0.963644725830 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 0.117974067034 1.964897496239 2.797370714493 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 0.117974067034 1.964897496239 2.797370714493 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 0.496711352132 4.688113759585 0.758751169871 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 0.496711352132 4.688113759585 0.758751169871 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 -2.751201216446 -1.308559533082 -0.479410620478 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 30 SP 3 bf 74 - 77 -2.751201216446 -1.308559533082 -0.479410620478 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 31 SP 1 bf 78 - 81 -2.751201216446 -1.308559533082 -0.479410620478 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 -2.751201216446 -1.308559533082 -0.479410620478 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -3.746136457834 -2.359511728438 0.967110483557 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -3.746136457834 -2.359511728438 0.967110483557 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 -2.441291900800 -2.352954504905 -2.212648532300 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 -2.441291900800 -2.352954504905 -2.212648532300 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 37 S 6 bf 92 - 92 -2.753513988793 1.302616794410 -0.480756105485 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 C14 Shell 38 SP 3 bf 93 - 96 -2.753513988793 1.302616794410 -0.480756105485 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 C14 Shell 39 SP 1 bf 97 - 100 -2.753513988793 1.302616794410 -0.480756105485 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 40 D 1 bf 101 - 106 -2.753513988793 1.302616794410 -0.480756105485 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 -2.444870587859 2.345550948132 -2.215146750247 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 -2.444870587859 2.345550948132 -2.215146750247 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 -3.751576523746 2.353357533115 0.963811021729 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 -3.751576523746 2.353357533115 0.963811021729 0.1612777588D+00 0.1000000000D+01 There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2707908968 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.06D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.541363318 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.21D-01 1.54D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.03D-02 4.79D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.40D-04 1.65D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.58D-07 6.76D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.85D-10 1.92D-06. 24 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-13 4.91D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 249 with 51 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18539 -10.18537 -10.17961 -10.17900 -10.17127 Alpha occ. eigenvalues -- -10.17077 -0.80663 -0.73960 -0.71515 -0.61641 Alpha occ. eigenvalues -- -0.57973 -0.51441 -0.48706 -0.46373 -0.41960 Alpha occ. eigenvalues -- -0.40552 -0.39956 -0.36719 -0.35180 -0.33847 Alpha occ. eigenvalues -- -0.33438 -0.22601 -0.21055 Alpha virt. eigenvalues -- 0.00469 0.02597 0.09394 0.11075 0.13666 Alpha virt. eigenvalues -- 0.14145 0.14605 0.15633 0.17526 0.20467 Alpha virt. eigenvalues -- 0.20496 0.23898 0.25125 0.29661 0.32933 Alpha virt. eigenvalues -- 0.36607 0.43174 0.47492 0.50742 0.51825 Alpha virt. eigenvalues -- 0.56252 0.56580 0.57788 0.61187 0.63289 Alpha virt. eigenvalues -- 0.64117 0.65182 0.68951 0.69685 0.75892 Alpha virt. eigenvalues -- 0.76317 0.82452 0.85020 0.86558 0.86620 Alpha virt. eigenvalues -- 0.87179 0.88496 0.89808 0.93931 0.96296 Alpha virt. eigenvalues -- 0.97065 0.99164 1.02610 1.07152 1.10230 Alpha virt. eigenvalues -- 1.13225 1.18743 1.26076 1.27667 1.40302 Alpha virt. eigenvalues -- 1.45827 1.50178 1.56749 1.63705 1.64404 Alpha virt. eigenvalues -- 1.72910 1.76975 1.80389 1.93432 1.94228 Alpha virt. eigenvalues -- 1.97417 1.97567 2.02706 2.05894 2.07455 Alpha virt. eigenvalues -- 2.09480 2.15019 2.20917 2.21856 2.23710 Alpha virt. eigenvalues -- 2.28196 2.29103 2.45361 2.54457 2.57890 Alpha virt. eigenvalues -- 2.61868 2.61962 2.70346 2.71674 2.87641 Alpha virt. eigenvalues -- 3.05732 4.14061 4.23923 4.28200 4.31146 Alpha virt. eigenvalues -- 4.44565 4.54434 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18539 -10.18537 -10.17961 -10.17900 -10.17127 1 1 C 1S -0.00727 0.02002 -0.00054 -0.00027 0.70293 2 2S -0.00029 0.00056 -0.00018 -0.00019 0.03483 3 2PX -0.00001 0.00015 0.00010 0.00005 -0.00023 4 2PY -0.00010 0.00017 -0.00001 0.00002 -0.00023 5 2PZ 0.00005 -0.00024 0.00001 -0.00003 0.00001 6 3S -0.00368 0.00497 0.00021 0.00008 -0.00765 7 3PX 0.00172 -0.00184 -0.00003 0.00021 0.00079 8 3PY 0.00047 -0.00100 -0.00002 0.00025 0.00080 9 3PZ -0.00154 0.00160 -0.00011 -0.00017 -0.00040 10 4XX 0.00010 -0.00034 -0.00004 -0.00002 -0.00673 11 4YY 0.00022 -0.00036 -0.00007 -0.00008 -0.00677 12 4ZZ 0.00012 -0.00037 -0.00013 -0.00008 -0.00668 13 4XY 0.00002 -0.00010 0.00000 -0.00002 0.00003 14 4XZ -0.00006 0.00007 0.00002 0.00000 -0.00013 15 4YZ -0.00005 0.00013 -0.00005 -0.00005 0.00000 16 2 H 1S -0.00002 -0.00010 0.00003 0.00000 -0.00029 17 2S -0.00023 0.00032 -0.00017 -0.00012 0.00139 18 3 C 1S -0.35162 0.92842 -0.00065 -0.00069 -0.01554 19 2S -0.01824 0.04675 -0.00042 -0.00069 -0.00103 20 2PX 0.00019 -0.00023 -0.00002 -0.00010 -0.00023 21 2PY -0.00025 0.00013 -0.00004 -0.00002 -0.00012 22 2PZ 0.00000 -0.00012 0.00000 -0.00004 0.00014 23 3S 0.00979 -0.01670 0.00181 0.00321 0.00281 24 3PX -0.00033 0.00044 -0.00084 -0.00102 0.00104 25 3PY 0.00239 -0.00144 0.00053 0.00086 0.00073 26 3PZ -0.00055 0.00105 -0.00030 -0.00054 -0.00062 27 4XX 0.00307 -0.00863 0.00002 0.00005 -0.00001 28 4YY 0.00298 -0.00835 -0.00011 -0.00015 0.00010 29 4ZZ 0.00302 -0.00844 -0.00011 -0.00014 0.00005 30 4XY -0.00009 0.00020 -0.00008 -0.00013 -0.00002 31 4XZ 0.00004 -0.00024 0.00004 0.00006 0.00008 32 4YZ -0.00005 0.00004 -0.00005 -0.00007 0.00006 33 4 H 1S 0.00005 -0.00015 -0.00005 -0.00008 -0.00003 34 2S -0.00038 0.00235 -0.00004 -0.00022 0.00010 35 5 H 1S -0.00025 0.00002 -0.00014 -0.00018 -0.00006 36 2S -0.00181 0.00259 -0.00015 -0.00021 -0.00001 37 6 C 1S 0.01979 0.00780 -0.00054 0.00025 0.70053 38 2S 0.00061 0.00015 -0.00018 0.00019 0.03471 39 2PX 0.00012 0.00009 0.00010 -0.00005 -0.00023 40 2PY -0.00020 -0.00004 0.00001 0.00002 0.00023 41 2PZ -0.00021 -0.00012 0.00001 0.00003 0.00001 42 3S 0.00616 0.00053 0.00020 -0.00008 -0.00760 43 3PX -0.00252 0.00007 -0.00002 -0.00021 0.00078 44 3PY 0.00105 0.00031 0.00001 0.00025 -0.00081 45 3PZ 0.00222 -0.00009 -0.00012 0.00017 -0.00039 46 4XX -0.00032 -0.00014 -0.00004 0.00002 -0.00671 47 4YY -0.00042 -0.00007 -0.00007 0.00008 -0.00675 48 4ZZ -0.00036 -0.00016 -0.00013 0.00008 -0.00666 49 4XY 0.00009 0.00006 0.00000 -0.00002 -0.00003 50 4XZ 0.00010 0.00000 0.00002 0.00000 -0.00013 51 4YZ -0.00013 -0.00005 0.00006 -0.00005 0.00000 52 7 H 1S -0.00006 -0.00008 0.00003 0.00000 -0.00029 53 2S 0.00040 0.00004 -0.00018 0.00011 0.00139 54 8 C 1S 0.92851 0.35138 -0.00067 0.00067 -0.01546 55 2S 0.04711 0.01729 -0.00044 0.00067 -0.00102 56 2PX -0.00030 -0.00002 -0.00002 0.00010 -0.00023 57 2PY -0.00026 0.00010 0.00004 -0.00002 0.00012 58 2PZ -0.00009 -0.00007 0.00000 0.00004 0.00014 59 3S -0.01900 -0.00372 0.00192 -0.00314 0.00279 60 3PX 0.00054 0.00004 -0.00088 0.00099 0.00103 61 3PY 0.00266 -0.00084 -0.00057 0.00084 -0.00072 62 3PZ 0.00116 0.00028 -0.00032 0.00053 -0.00061 63 4XX -0.00850 -0.00342 0.00002 -0.00004 -0.00001 64 4YY -0.00823 -0.00329 -0.00011 0.00014 0.00010 65 4ZZ -0.00832 -0.00332 -0.00011 0.00014 0.00005 66 4XY -0.00021 -0.00007 0.00009 -0.00013 0.00002 67 4XZ -0.00020 -0.00013 0.00004 -0.00006 0.00008 68 4YZ -0.00006 0.00001 0.00005 -0.00007 -0.00006 69 9 H 1S 0.00018 -0.00018 -0.00015 0.00018 -0.00006 70 2S 0.00313 0.00036 -0.00016 0.00021 -0.00001 71 10 H 1S -0.00014 -0.00007 -0.00006 0.00008 -0.00003 72 2S 0.00201 0.00127 -0.00005 0.00022 0.00010 73 11 C 1S -0.00017 0.00063 0.68999 0.71408 0.00044 74 2S 0.00050 -0.00066 0.03428 0.03632 -0.00014 75 2PX -0.00001 0.00005 0.00021 0.00024 -0.00017 76 2PY -0.00007 0.00003 -0.00024 0.00030 -0.00005 77 2PZ -0.00001 0.00001 0.00010 0.00012 0.00005 78 3S -0.00303 0.00357 -0.00807 -0.01691 0.00028 79 3PX -0.00151 0.00143 -0.00062 -0.00145 0.00051 80 3PY 0.00007 -0.00071 0.00123 -0.00222 0.00014 81 3PZ -0.00067 0.00068 -0.00021 -0.00055 -0.00029 82 4XX -0.00003 0.00003 -0.00660 -0.00658 -0.00005 83 4YY 0.00015 -0.00018 -0.00644 -0.00594 -0.00008 84 4ZZ 0.00006 -0.00018 -0.00639 -0.00636 -0.00014 85 4XY -0.00001 -0.00009 0.00010 -0.00001 -0.00002 86 4XZ -0.00006 0.00010 -0.00011 -0.00012 -0.00002 87 4YZ -0.00001 -0.00003 0.00003 -0.00001 0.00005 88 12 H 1S 0.00018 -0.00018 -0.00016 0.00009 0.00003 89 2S 0.00024 -0.00053 0.00189 0.00192 0.00035 90 13 H 1S 0.00021 -0.00023 -0.00012 0.00012 -0.00015 91 2S 0.00007 -0.00019 0.00189 0.00192 0.00000 92 14 C 1S 0.00058 0.00029 0.71376 -0.69032 0.00044 93 2S -0.00082 -0.00006 0.03549 -0.03514 -0.00014 94 2PX 0.00004 0.00003 0.00022 -0.00024 -0.00017 95 2PY -0.00007 0.00004 0.00023 0.00030 0.00005 96 2PZ 0.00001 0.00000 0.00011 -0.00012 0.00005 97 3S 0.00468 0.00009 -0.00864 0.01663 0.00028 98 3PX 0.00207 -0.00019 -0.00067 0.00143 0.00051 99 3PY 0.00059 0.00042 -0.00115 -0.00226 -0.00014 100 3PZ 0.00096 -0.00005 -0.00023 0.00055 -0.00028 101 4XX 0.00004 0.00000 -0.00681 0.00636 -0.00005 102 4YY -0.00024 -0.00001 -0.00664 0.00572 -0.00008 103 4ZZ -0.00017 -0.00007 -0.00660 0.00614 -0.00014 104 4XY 0.00006 0.00007 -0.00010 -0.00001 0.00002 105 4XZ 0.00012 0.00002 -0.00012 0.00012 -0.00002 106 4YZ 0.00001 0.00003 -0.00003 -0.00001 -0.00005 107 15 H 1S -0.00031 0.00000 -0.00012 -0.00013 -0.00015 108 2S -0.00019 -0.00007 0.00195 -0.00185 0.00000 109 16 H 1S -0.00025 0.00001 -0.00016 -0.00009 0.00003 110 2S -0.00056 -0.00018 0.00195 -0.00185 0.00034 6 7 8 9 10 O O O O O Eigenvalues -- -10.17077 -0.80663 -0.73960 -0.71515 -0.61641 1 1 C 1S -0.70083 -0.11679 0.06713 0.07825 0.07742 2 2S -0.03545 0.22488 -0.13086 -0.15643 -0.15432 3 2PX 0.00027 -0.04210 0.00101 0.04988 -0.07568 4 2PY -0.00019 0.03356 -0.02722 0.09812 -0.11893 5 2PZ -0.00011 0.02881 -0.00671 -0.03917 0.08949 6 3S 0.01654 0.14309 -0.09325 -0.09420 -0.13640 7 3PX -0.00234 0.00047 -0.00259 -0.00652 -0.02057 8 3PY 0.00298 0.00157 -0.00361 0.03073 -0.02446 9 3PZ 0.00185 -0.00427 0.00180 0.01148 0.02808 10 4XX 0.00644 -0.00536 0.00504 0.00018 0.00682 11 4YY 0.00610 0.00404 -0.00292 0.00726 -0.00438 12 4ZZ 0.00637 -0.00523 0.00297 -0.00016 0.00527 13 4XY -0.00014 0.00036 0.00010 -0.00468 0.00434 14 4XZ 0.00015 -0.00784 0.00396 0.00811 0.00061 15 4YZ 0.00006 0.00015 -0.00074 0.00308 -0.00455 16 2 H 1S 0.00026 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0.00000 -0.00005 -0.00117 0.01688 0.00110 92 14 C 1S 0.00000 0.00001 0.00000 -0.00063 0.00000 93 2S -0.00001 -0.00011 -0.00063 0.01269 -0.00001 94 2PX -0.00002 -0.00080 0.00000 0.00001 0.01995 95 2PY -0.00003 -0.00065 -0.00300 0.04322 0.00001 96 2PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 97 3S -0.00078 -0.00286 -0.00040 0.01152 -0.00002 98 3PX -0.00067 -0.00300 0.00000 0.00001 0.02867 99 3PY 0.00021 0.00115 -0.00174 0.02192 0.00001 100 3PZ -0.00013 -0.00061 0.00000 0.00000 0.00000 101 4XX 0.00000 -0.00006 0.00000 -0.00046 0.00000 102 4YY 0.00000 0.00008 -0.00028 0.00328 0.00000 103 4ZZ 0.00000 -0.00003 0.00000 -0.00059 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00217 105 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 -0.00018 0.00000 -0.00020 -0.00001 108 2S -0.00029 -0.00107 0.00020 -0.00327 -0.00025 109 16 H 1S 0.00000 -0.00002 0.00000 -0.00021 0.00000 110 2S -0.00006 0.00047 0.00021 -0.00335 0.00005 76 77 78 79 80 76 2PY 0.40846 77 2PZ 0.00000 0.40089 78 3S 0.00000 0.00000 0.27937 79 3PX 0.00000 0.00000 0.00000 0.14992 80 3PY 0.08342 0.00000 0.00000 0.00000 0.05998 81 3PZ 0.00000 0.10069 0.00000 0.00000 0.00000 82 4XX 0.00000 0.00000 -0.00667 0.00000 0.00000 83 4YY 0.00000 0.00000 -0.00053 0.00000 0.00000 84 4ZZ 0.00000 0.00000 0.00208 0.00000 0.00000 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.02486 0.04964 0.04175 0.01401 0.01266 89 2S 0.01382 0.03030 0.02059 0.01788 0.00936 90 13 H 1S 0.02461 0.07130 0.04237 0.00078 0.01506 91 2S 0.01355 0.04429 0.02193 -0.00005 0.01164 92 14 C 1S -0.00300 0.00000 -0.00040 0.00000 -0.00174 93 2S 0.04323 0.00000 0.01152 -0.00001 0.02194 94 2PX -0.00001 0.00000 0.00002 0.02868 -0.00001 95 2PY 0.09703 0.00000 0.03247 0.00001 0.01968 96 2PZ 0.00000 0.00474 0.00000 0.00000 0.00000 97 3S 0.03250 0.00000 0.00682 -0.00003 0.01246 98 3PX -0.00001 0.00000 0.00003 0.04558 -0.00002 99 3PY 0.01968 0.00000 0.01240 0.00002 0.00352 100 3PZ 0.00000 0.00492 0.00001 0.00000 0.00000 101 4XX -0.00110 0.00000 -0.00115 0.00000 -0.00091 102 4YY 0.00164 0.00000 0.00336 0.00000 0.00039 103 4ZZ -0.00133 0.00000 -0.00154 0.00000 -0.00153 104 4XY 0.00000 0.00000 0.00000 0.00139 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00233 0.00000 0.00000 0.00000 107 15 H 1S -0.00048 -0.00013 -0.00214 0.00006 -0.00253 108 2S -0.00563 -0.00172 -0.00765 -0.00037 -0.00609 109 16 H 1S -0.00048 -0.00011 -0.00286 -0.00014 -0.00298 110 2S -0.00577 -0.00189 -0.00985 0.00030 -0.00732 81 82 83 84 85 81 3PZ 0.08590 82 4XX 0.00000 0.00100 83 4YY 0.00000 -0.00001 0.00063 84 4ZZ 0.00000 0.00003 -0.00010 0.00096 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00082 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.02587 -0.00021 -0.00073 0.00102 0.00106 89 2S 0.02317 0.00055 -0.00102 0.00084 0.00020 90 13 H 1S 0.04032 -0.00087 -0.00071 0.00337 0.00009 91 2S 0.04107 -0.00122 -0.00101 0.00295 0.00003 92 14 C 1S 0.00000 0.00000 -0.00028 0.00000 0.00000 93 2S 0.00000 -0.00046 0.00328 -0.00059 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00216 95 2PY 0.00000 -0.00110 0.00164 -0.00133 0.00000 96 2PZ 0.00492 0.00000 0.00000 0.00000 0.00000 97 3S -0.00001 -0.00115 0.00336 -0.00154 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00139 99 3PY 0.00000 -0.00090 0.00039 -0.00153 0.00000 100 3PZ 0.00592 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00000 0.00002 -0.00006 0.00001 0.00000 102 4YY 0.00000 -0.00006 0.00002 -0.00001 0.00000 103 4ZZ 0.00000 0.00001 -0.00001 0.00002 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 -0.00009 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00105 0.00000 0.00000 0.00000 0.00000 107 15 H 1S -0.00100 0.00000 0.00003 0.00000 0.00000 108 2S -0.00287 0.00018 0.00001 0.00009 0.00001 109 16 H 1S -0.00059 0.00000 0.00003 0.00000 0.00003 110 2S -0.00310 0.00012 -0.00002 0.00019 0.00014 86 87 88 89 90 86 4XZ 0.00053 87 4YZ 0.00000 0.00153 88 12 H 1S 0.00185 0.00234 0.21401 89 2S 0.00031 0.00055 0.10808 0.14267 90 13 H 1S 0.00017 0.00326 -0.00053 -0.00845 0.21360 91 2S 0.00000 0.00069 -0.00806 -0.02440 0.10440 92 14 C 1S 0.00000 0.00000 0.00000 0.00021 0.00000 93 2S 0.00000 0.00000 -0.00021 -0.00335 -0.00020 94 2PX 0.00000 0.00000 0.00000 0.00005 -0.00001 95 2PY 0.00000 0.00000 -0.00048 -0.00577 -0.00048 96 2PZ 0.00000 0.00233 -0.00011 -0.00190 -0.00013 97 3S 0.00000 0.00000 -0.00286 -0.00985 -0.00214 98 3PX 0.00000 0.00000 -0.00013 0.00030 0.00006 99 3PY 0.00000 0.00000 -0.00298 -0.00732 -0.00253 100 3PZ 0.00000 0.00105 -0.00060 -0.00312 -0.00100 101 4XX 0.00000 0.00000 0.00000 0.00012 0.00000 102 4YY 0.00000 0.00000 0.00003 -0.00002 0.00004 103 4ZZ 0.00000 0.00000 0.00000 0.00019 0.00000 104 4XY 0.00000 0.00000 0.00003 0.00014 0.00000 105 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 106 4YZ 0.00000 -0.00039 0.00006 0.00027 0.00009 107 15 H 1S 0.00000 0.00009 0.00000 0.00036 -0.00002 108 2S 0.00000 0.00039 0.00036 0.00393 -0.00116 109 16 H 1S 0.00000 0.00006 -0.00001 -0.00111 0.00000 110 2S -0.00001 0.00027 -0.00111 -0.00573 0.00036 91 92 93 94 95 91 2S 0.13248 92 14 C 1S 0.00020 2.05375 93 2S -0.00327 -0.01317 0.31578 94 2PX -0.00025 0.00000 0.00000 0.34491 95 2PY -0.00563 0.00000 0.00000 0.00000 0.40841 96 2PZ -0.00171 0.00000 0.00000 0.00000 0.00000 97 3S -0.00764 -0.03314 0.22724 0.00000 0.00000 98 3PX -0.00037 0.00000 0.00000 0.12605 0.00000 99 3PY -0.00609 0.00000 0.00000 0.00000 0.08346 100 3PZ -0.00287 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00018 -0.00098 -0.00930 0.00000 0.00000 102 4YY 0.00001 -0.00138 -0.00048 0.00000 0.00000 103 4ZZ 0.00009 -0.00150 0.00076 0.00000 0.00000 104 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00039 0.00000 0.00000 0.00000 0.00000 107 15 H 1S -0.00116 -0.00202 0.03249 0.00235 0.02454 108 2S -0.00571 -0.00117 0.01687 0.00109 0.01351 109 16 H 1S 0.00036 -0.00201 0.03176 0.02386 0.02485 110 2S 0.00393 -0.00106 0.01531 0.01694 0.01380 96 97 98 99 100 96 2PZ 0.40084 97 3S 0.00000 0.27944 98 3PX 0.00000 0.00000 0.14971 99 3PY 0.00000 0.00000 0.00000 0.06008 100 3PZ 0.10069 0.00000 0.00000 0.00000 0.08591 101 4XX 0.00000 -0.00665 0.00000 0.00000 0.00000 102 4YY 0.00000 -0.00054 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00208 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.07139 0.04237 0.00077 0.01502 0.04038 108 2S 0.04434 0.02191 -0.00005 0.01159 0.04112 109 16 H 1S 0.04951 0.04175 0.01409 0.01265 0.02580 110 2S 0.03022 0.02059 0.01796 0.00934 0.02311 101 102 103 104 105 101 4XX 0.00100 102 4YY -0.00001 0.00063 103 4ZZ 0.00003 -0.00010 0.00096 104 4XY 0.00000 0.00000 0.00000 0.00082 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00053 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S -0.00087 -0.00071 0.00338 0.00009 0.00017 108 2S -0.00122 -0.00101 0.00296 0.00003 0.00000 109 16 H 1S -0.00020 -0.00073 0.00101 0.00107 0.00186 110 2S 0.00056 -0.00102 0.00082 0.00020 0.00031 106 107 108 109 110 106 4YZ 0.00153 107 15 H 1S 0.00326 0.21360 108 2S 0.00068 0.10441 0.13251 109 16 H 1S 0.00234 -0.00053 -0.00806 0.21401 110 2S 0.00055 -0.00844 -0.02440 0.10807 0.14266 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.70646 3 2PX 0.65296 4 2PY 0.74698 5 2PZ 0.67670 6 3S 0.49019 7 3PX 0.30956 8 3PY 0.19913 9 3PZ 0.29634 10 4XX -0.01100 11 4YY 0.00146 12 4ZZ -0.00655 13 4XY 0.00876 14 4XZ 0.00547 15 4YZ 0.00981 16 2 H 1S 0.53243 17 2S 0.34861 18 3 C 1S 1.99227 19 2S 0.69868 20 2PX 0.61113 21 2PY 0.72904 22 2PZ 0.70262 23 3S 0.62745 24 3PX 0.36335 25 3PY 0.29463 26 3PZ 0.31563 27 4XX -0.01461 28 4YY 0.01049 29 4ZZ 0.00322 30 4XY 0.00420 31 4XZ 0.00507 32 4YZ 0.00510 33 4 H 1S 0.53253 34 2S 0.32461 35 5 H 1S 0.53062 36 2S 0.31031 37 6 C 1S 1.99188 38 2S 0.70646 39 2PX 0.65300 40 2PY 0.74695 41 2PZ 0.67670 42 3S 0.49022 43 3PX 0.30935 44 3PY 0.19935 45 3PZ 0.29635 46 4XX -0.01100 47 4YY 0.00147 48 4ZZ -0.00656 49 4XY 0.00876 50 4XZ 0.00546 51 4YZ 0.00981 52 7 H 1S 0.53243 53 2S 0.34861 54 8 C 1S 1.99227 55 2S 0.69867 56 2PX 0.61143 57 2PY 0.72880 58 2PZ 0.70256 59 3S 0.62747 60 3PX 0.36321 61 3PY 0.29474 62 3PZ 0.31560 63 4XX -0.01458 64 4YY 0.01046 65 4ZZ 0.00321 66 4XY 0.00421 67 4XZ 0.00507 68 4YZ 0.00510 69 9 H 1S 0.53062 70 2S 0.31032 71 10 H 1S 0.53253 72 2S 0.32460 73 11 C 1S 1.99215 74 2S 0.69516 75 2PX 0.59203 76 2PY 0.74503 77 2PZ 0.70937 78 3S 0.60388 79 3PX 0.39612 80 3PY 0.22675 81 3PZ 0.32575 82 4XX -0.01811 83 4YY 0.00274 84 4ZZ 0.00544 85 4XY 0.00670 86 4XZ 0.00343 87 4YZ 0.01233 88 12 H 1S 0.53011 89 2S 0.32177 90 13 H 1S 0.52962 91 2S 0.31422 92 14 C 1S 1.99215 93 2S 0.69516 94 2PX 0.59221 95 2PY 0.74494 96 2PZ 0.70928 97 3S 0.60391 98 3PX 0.39590 99 3PY 0.22687 100 3PZ 0.32578 101 4XX -0.01808 102 4YY 0.00272 103 4ZZ 0.00544 104 4XY 0.00672 105 4XZ 0.00344 106 4YZ 0.01232 107 15 H 1S 0.52963 108 2S 0.31424 109 16 H 1S 0.53009 110 2S 0.32173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.799415 0.370657 0.539516 -0.027000 -0.027382 0.580905 2 H 0.370657 0.616182 -0.060361 -0.006789 0.005109 -0.044173 3 C 0.539516 -0.060361 5.116593 0.362972 0.371153 -0.043763 4 H -0.027000 -0.006789 0.362972 0.573553 -0.043400 0.005481 5 H -0.027382 0.005109 0.371153 -0.043400 0.568674 -0.013858 6 C 0.580905 -0.044173 -0.043763 0.005481 -0.013858 4.799531 7 H -0.044167 -0.007815 0.006705 -0.000155 -0.000012 0.370659 8 C -0.043765 0.006704 -0.034454 0.000524 0.006185 0.539490 9 H -0.013863 -0.000012 0.006184 -0.000099 0.007284 -0.027380 10 H 0.005482 -0.000155 0.000524 -0.000010 -0.000099 -0.027001 11 C -0.027200 0.000972 0.131592 -0.008364 -0.022216 -0.032745 12 H 0.000701 -0.000087 -0.014079 0.000391 -0.004221 0.001002 13 H -0.004110 0.000815 -0.015180 -0.001548 0.001951 0.000692 14 C -0.032722 0.000006 -0.021685 0.001675 -0.009062 -0.027248 15 H 0.000691 -0.000017 0.001219 -0.000046 -0.000003 -0.004099 16 H 0.001001 0.000009 0.001328 -0.000047 0.000826 0.000699 7 8 9 10 11 12 1 C -0.044167 -0.043765 -0.013863 0.005482 -0.027200 0.000701 2 H -0.007815 0.006704 -0.000012 -0.000155 0.000972 -0.000087 3 C 0.006705 -0.034454 0.006184 0.000524 0.131592 -0.014079 4 H -0.000155 0.000524 -0.000099 -0.000010 -0.008364 0.000391 5 H -0.000012 0.006185 0.007284 -0.000099 -0.022216 -0.004221 6 C 0.370659 0.539490 -0.027380 -0.027001 -0.032745 0.001002 7 H 0.616174 -0.060364 0.005110 -0.006789 0.000006 0.000009 8 C -0.060364 5.116574 0.371149 0.362961 -0.021714 0.001323 9 H 0.005110 0.371149 0.568723 -0.043399 -0.009086 0.000832 10 H -0.006789 0.362961 -0.043399 0.573569 0.001678 -0.000047 11 C 0.000006 -0.021714 -0.009086 0.001678 5.050518 0.375260 12 H 0.000009 0.001323 0.000832 -0.000047 0.375260 0.572841 13 H -0.000017 0.001224 -0.000003 -0.000047 0.383296 -0.041432 14 C 0.000968 0.131687 -0.022242 -0.008374 0.547336 -0.037299 15 H 0.000819 -0.015199 0.001957 -0.001546 -0.033273 0.004650 16 H -0.000087 -0.014105 -0.004220 0.000387 -0.037282 -0.007967 13 14 15 16 1 C -0.004110 -0.032722 0.000691 0.001001 2 H 0.000815 0.000006 -0.000017 0.000009 3 C -0.015180 -0.021685 0.001219 0.001328 4 H -0.001548 0.001675 -0.000046 -0.000047 5 H 0.001951 -0.009062 -0.000003 0.000826 6 C 0.000692 -0.027248 -0.004099 0.000699 7 H -0.000017 0.000968 0.000819 -0.000087 8 C 0.001224 0.131687 -0.015199 -0.014105 9 H -0.000003 -0.022242 0.001957 -0.004220 10 H -0.000047 -0.008374 -0.001546 0.000387 11 C 0.383296 0.547336 -0.033273 -0.037282 12 H -0.041432 -0.037299 0.004650 -0.007967 13 H 0.554874 -0.033267 -0.008051 0.004646 14 C -0.033267 5.050442 0.383276 0.375251 15 H -0.008051 0.383276 0.554924 -0.041428 16 H 0.004646 0.375251 -0.041428 0.572806 Mulliken charges: 1 1 C -0.078159 2 H 0.118955 3 C -0.348264 4 H 0.142861 5 H 0.159070 6 C -0.078190 7 H 0.118955 8 C -0.348218 9 H 0.159063 10 H 0.142865 11 C -0.298779 12 H 0.148121 13 H 0.156155 14 C -0.298742 15 H 0.156126 16 H 0.148180 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040796 3 C -0.046333 6 C 0.040764 8 C -0.046290 11 C 0.005497 14 C 0.005565 APT charges: 1 1 C -0.509149 2 H 0.487206 3 C -0.799354 4 H 0.511247 5 H 0.332560 6 C -0.509120 7 H 0.487220 8 C -0.799373 9 H 0.332540 10 H 0.511257 11 C -0.854079 12 H 0.446153 13 H 0.385408 14 C -0.854132 15 H 0.385282 16 H 0.446333 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021942 3 C 0.044453 6 C -0.021900 8 C 0.044425 11 C -0.022518 14 C -0.022517 Electronic spatial extent (au): = 579.6459 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4830 Y= -0.0001 Z= 0.0608 Tot= 0.4868 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0599 YY= -35.5182 ZZ= -36.9783 XY= -0.0068 XZ= -2.7849 YZ= -0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2078 YY= 2.3340 ZZ= 0.8738 XY= -0.0068 XZ= -2.7849 YZ= -0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1037 YYY= -0.0039 ZZZ= 0.4337 XYY= -1.4289 XXY= 0.0086 XXZ= -1.3522 XZZ= -0.9389 YZZ= -0.0023 YYZ= -1.2255 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -382.3403 YYYY= -308.0902 ZZZZ= -105.2987 XXXY= -0.0353 XXXZ= -16.2891 YYYX= -0.0269 YYYZ= -0.0058 ZZZX= -3.3274 ZZZY= -0.0074 XXYY= -114.3321 XXZZ= -76.9072 YYZZ= -71.4236 XXYZ= -0.0063 YYXZ= -4.6756 ZZXY= 0.0008 N-N= 2.292707908968D+02 E-N=-1.000746942360D+03 KE= 2.323018010434D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185389 15.884845 2 O -10.185367 15.882733 3 O -10.179606 15.878141 4 O -10.179001 15.889241 5 O -10.171268 15.876293 6 O -10.170775 15.885924 7 O -0.806634 1.423188 8 O -0.739604 1.533985 9 O -0.715148 1.495391 10 O -0.616409 1.375910 11 O -0.579728 1.306147 12 O -0.514407 1.307213 13 O -0.487061 0.927915 14 O -0.463729 0.955490 15 O -0.419603 1.223905 16 O -0.405519 1.251552 17 O -0.399556 1.139104 18 O -0.367191 1.132802 19 O -0.351796 1.147131 20 O -0.338474 1.083010 21 O -0.334381 1.176105 22 O -0.226012 1.163134 23 O -0.210551 1.211740 24 V 0.004686 1.408219 25 V 0.025967 1.408470 26 V 0.093943 0.949262 27 V 0.110747 0.889366 28 V 0.136665 1.450621 29 V 0.141453 0.879345 30 V 0.146052 1.247687 31 V 0.156333 1.002530 32 V 0.175262 1.053457 33 V 0.204666 0.991878 34 V 0.204964 1.213928 35 V 0.238984 1.035384 36 V 0.251250 1.190282 37 V 0.296606 1.373574 38 V 0.329334 1.288201 39 V 0.366075 1.481860 40 V 0.431740 1.405995 41 V 0.474919 1.543873 42 V 0.507423 1.617598 43 V 0.518250 1.624001 44 V 0.562521 1.878277 45 V 0.565804 1.960806 46 V 0.577879 1.759988 47 V 0.611866 1.801281 48 V 0.632892 2.465465 49 V 0.641167 2.076889 50 V 0.651818 2.149782 51 V 0.689509 2.268646 52 V 0.696851 2.023908 53 V 0.758919 2.517531 54 V 0.763166 2.744276 55 V 0.824518 2.577509 56 V 0.850195 2.765685 57 V 0.865581 2.959948 58 V 0.866203 2.540966 59 V 0.871790 2.849305 60 V 0.884957 2.880676 61 V 0.898082 2.576026 62 V 0.939313 2.767017 63 V 0.962960 2.640472 64 V 0.970648 2.594727 65 V 0.991639 2.625801 66 V 1.026104 2.279489 67 V 1.071517 2.183042 68 V 1.102299 2.463853 69 V 1.132251 2.246306 70 V 1.187434 2.437453 71 V 1.260762 2.470521 72 V 1.276672 2.246174 73 V 1.403017 2.554517 74 V 1.458268 2.595431 75 V 1.501779 2.692406 76 V 1.567493 2.669090 77 V 1.637051 2.815230 78 V 1.644045 2.792765 79 V 1.729102 2.913429 80 V 1.769746 2.940595 81 V 1.803887 2.985455 82 V 1.934322 3.121335 83 V 1.942280 3.292693 84 V 1.974171 3.353292 85 V 1.975672 3.155676 86 V 2.027058 3.365581 87 V 2.058943 3.346190 88 V 2.074547 3.287604 89 V 2.094802 3.444046 90 V 2.150185 3.581640 91 V 2.209175 3.566564 92 V 2.218561 3.512142 93 V 2.237100 3.528328 94 V 2.281956 3.529254 95 V 2.291032 3.536677 96 V 2.453608 3.733704 97 V 2.544566 4.165802 98 V 2.578896 3.994319 99 V 2.618676 4.381964 100 V 2.619623 4.006448 101 V 2.703459 4.367202 102 V 2.716743 4.396229 103 V 2.876410 4.746455 104 V 3.057319 4.778683 105 V 4.140607 10.166610 106 V 4.239231 10.369323 107 V 4.282000 10.205354 108 V 4.311460 10.355095 109 V 4.445655 10.493022 110 V 4.544343 10.285311 Total kinetic energy from orbitals= 2.323018010434D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.809 -0.005 131.417 -8.685 -0.013 74.249 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019759040 -0.023449355 -0.003238531 2 1 0.002151364 0.000287092 -0.000128916 3 6 0.022065932 0.000329594 0.001391074 4 1 -0.003405317 0.004531669 0.000292164 5 1 -0.005293871 0.000064307 0.001306653 6 6 -0.019819460 0.023394602 -0.003230682 7 1 0.002151985 -0.000282532 -0.000133263 8 6 0.022055388 -0.000279799 0.001387342 9 1 -0.005282207 -0.000083860 0.001293327 10 1 -0.003395799 -0.004533188 0.000290307 11 6 -0.009335828 0.027023932 0.003643310 12 1 0.007361492 -0.001175456 -0.000629845 13 1 0.006227117 -0.002014093 -0.002632586 14 6 -0.009288004 -0.027041019 0.003647539 15 1 0.006213388 0.002026849 -0.002621650 16 1 0.007352859 0.001201257 -0.000636242 ------------------------------------------------------------------- Cartesian Forces: Max 0.027041019 RMS 0.010087772 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021599227 RMS 0.004629378 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04369 0.00187 0.00605 0.01279 0.01466 Eigenvalues --- 0.01568 0.02004 0.02460 0.03134 0.03231 Eigenvalues --- 0.03353 0.03403 0.04208 0.04764 0.05432 Eigenvalues --- 0.05515 0.05525 0.05699 0.06180 0.06396 Eigenvalues --- 0.06627 0.07476 0.07546 0.11817 0.11997 Eigenvalues --- 0.13163 0.16788 0.17480 0.35142 0.35304 Eigenvalues --- 0.35651 0.35970 0.36380 0.36434 0.36780 Eigenvalues --- 0.36892 0.37035 0.37189 0.37533 0.47071 Eigenvalues --- 0.47155 0.51019 Eigenvectors required to have negative eigenvalues: R11 R6 D43 D39 D5 1 0.55909 0.55886 0.20527 -0.20491 0.18378 D20 D2 D23 R14 A9 1 -0.18373 0.16594 -0.16586 -0.12163 -0.11374 RFO step: Lambda0=4.165895373D-03 Lambda=-8.07729841D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.817 Iteration 1 RMS(Cart)= 0.04886604 RMS(Int)= 0.00057651 Iteration 2 RMS(Cart)= 0.00065447 RMS(Int)= 0.00028409 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00028409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 -0.00093 0.00000 -0.00111 -0.00111 2.05807 R2 2.60737 0.01685 0.00000 0.00516 0.00493 2.61229 R3 2.66660 -0.01600 0.00000 -0.00817 -0.00862 2.65798 R4 2.04452 0.00410 0.00000 0.00786 0.00786 2.05238 R5 2.05138 -0.00040 0.00000 -0.00312 -0.00312 2.04826 R6 3.99681 0.00281 0.00000 0.20227 0.20242 4.19924 R7 2.05917 -0.00093 0.00000 -0.00110 -0.00110 2.05807 R8 2.60743 0.01683 0.00000 0.00513 0.00489 2.61232 R9 2.05143 -0.00041 0.00000 -0.00316 -0.00316 2.04827 R10 2.04454 0.00409 0.00000 0.00784 0.00784 2.05238 R11 3.99574 0.00280 0.00000 0.20248 0.20263 4.19836 R12 2.04617 0.00253 0.00000 0.00477 0.00477 2.05094 R13 2.04717 0.00026 0.00000 0.00079 0.00079 2.04797 R14 2.61118 0.02160 0.00000 0.00666 0.00711 2.61829 R15 2.04721 0.00025 0.00000 0.00077 0.00077 2.04798 R16 2.04621 0.00252 0.00000 0.00474 0.00474 2.05095 A1 2.09684 -0.00059 0.00000 -0.01843 -0.01855 2.07829 A2 2.06542 0.00140 0.00000 -0.00264 -0.00290 2.06252 A3 2.10689 -0.00109 0.00000 0.01535 0.01511 2.12200 A4 2.11115 -0.00176 0.00000 -0.00893 -0.00966 2.10149 A5 2.12530 -0.00247 0.00000 -0.01385 -0.01340 2.11191 A6 1.74407 0.00802 0.00000 0.02362 0.02321 1.76728 A7 1.97866 0.00131 0.00000 0.01625 0.01639 1.99505 A8 1.78140 -0.00080 0.00000 0.02255 0.02308 1.80448 A9 1.52480 -0.00023 0.00000 -0.03150 -0.03155 1.49326 A10 2.06546 0.00140 0.00000 -0.00266 -0.00291 2.06255 A11 2.10681 -0.00109 0.00000 0.01536 0.01512 2.12193 A12 2.09687 -0.00058 0.00000 -0.01842 -0.01855 2.07832 A13 2.12517 -0.00247 0.00000 -0.01381 -0.01336 2.11181 A14 2.11115 -0.00176 0.00000 -0.00890 -0.00963 2.10152 A15 1.74401 0.00801 0.00000 0.02361 0.02319 1.76720 A16 1.97860 0.00131 0.00000 0.01626 0.01640 1.99500 A17 1.52539 -0.00024 0.00000 -0.03166 -0.03171 1.49369 A18 1.78141 -0.00080 0.00000 0.02248 0.02300 1.80441 A19 1.56387 0.00476 0.00000 0.00941 0.00930 1.57317 A20 1.57170 0.00483 0.00000 0.00816 0.00800 1.57970 A21 1.91796 -0.00363 0.00000 -0.01048 -0.01028 1.90768 A22 1.99337 0.00094 0.00000 0.01352 0.01347 2.00684 A23 2.11012 -0.00117 0.00000 -0.00651 -0.00676 2.10335 A24 2.10582 -0.00189 0.00000 -0.00833 -0.00807 2.09775 A25 1.91785 -0.00361 0.00000 -0.01038 -0.01018 1.90766 A26 1.57246 0.00480 0.00000 0.00801 0.00785 1.58031 A27 1.56371 0.00475 0.00000 0.00932 0.00920 1.57291 A28 2.10568 -0.00189 0.00000 -0.00830 -0.00804 2.09764 A29 2.11014 -0.00117 0.00000 -0.00650 -0.00676 2.10338 A30 1.99329 0.00094 0.00000 0.01354 0.01350 2.00678 D1 0.01201 0.00450 0.00000 0.06430 0.06405 0.07606 D2 2.73984 -0.00371 0.00000 0.04903 0.04908 2.78893 D3 -1.91902 0.00055 0.00000 0.02338 0.02303 -1.89599 D4 2.97147 0.00287 0.00000 0.02723 0.02675 2.99822 D5 -0.58388 -0.00534 0.00000 0.01197 0.01179 -0.57210 D6 1.04044 -0.00108 0.00000 -0.01368 -0.01426 1.02618 D7 -0.00011 0.00000 0.00000 0.00005 0.00005 -0.00006 D8 2.96247 -0.00180 0.00000 -0.03803 -0.03855 2.92392 D9 -2.96278 0.00180 0.00000 0.03812 0.03864 -2.92414 D10 -0.00020 0.00000 0.00000 0.00005 0.00005 -0.00015 D11 -3.05336 0.00172 0.00000 0.03218 0.03222 -3.02113 D12 1.23645 0.00083 0.00000 0.01874 0.01871 1.25517 D13 -0.90779 0.00166 0.00000 0.02676 0.02648 -0.88132 D14 1.05073 0.00086 0.00000 0.02467 0.02443 1.07515 D15 -0.94265 -0.00003 0.00000 0.01123 0.01091 -0.93173 D16 -3.08690 0.00080 0.00000 0.01924 0.01868 -3.06822 D17 -0.92745 -0.00039 0.00000 0.01380 0.01382 -0.91363 D18 -2.92082 -0.00129 0.00000 0.00036 0.00031 -2.92052 D19 1.21812 -0.00045 0.00000 0.00837 0.00807 1.22619 D20 0.58409 0.00534 0.00000 -0.01208 -0.01190 0.57219 D21 -2.97187 -0.00286 0.00000 -0.02707 -0.02658 -2.99845 D22 -1.04087 0.00109 0.00000 0.01376 0.01434 -1.02653 D23 -2.73973 0.00370 0.00000 -0.04915 -0.04920 -2.78892 D24 -0.01250 -0.00450 0.00000 -0.06413 -0.06388 -0.07638 D25 1.91850 -0.00055 0.00000 -0.02330 -0.02295 1.89555 D26 0.90978 -0.00166 0.00000 -0.02698 -0.02670 0.88308 D27 -1.23462 -0.00083 0.00000 -0.01894 -0.01891 -1.25353 D28 3.05528 -0.00173 0.00000 -0.03242 -0.03245 3.02283 D29 -1.21609 0.00045 0.00000 -0.00861 -0.00831 -1.22440 D30 2.92270 0.00128 0.00000 -0.00058 -0.00053 2.92217 D31 0.92941 0.00039 0.00000 -0.01405 -0.01407 0.91534 D32 3.08886 -0.00080 0.00000 -0.01946 -0.01891 3.06996 D33 0.94446 0.00003 0.00000 -0.01143 -0.01112 0.93334 D34 -1.04882 -0.00087 0.00000 -0.02490 -0.02466 -1.07349 D35 -0.00114 0.00001 0.00000 0.00017 0.00017 -0.00097 D36 1.78774 0.00266 0.00000 -0.00099 -0.00084 1.78690 D37 -1.78116 -0.00295 0.00000 -0.00125 -0.00118 -1.78234 D38 1.77914 0.00296 0.00000 0.00165 0.00157 1.78071 D39 -2.71516 0.00561 0.00000 0.00048 0.00057 -2.71460 D40 -0.00088 0.00000 0.00000 0.00022 0.00022 -0.00065 D41 -1.78920 -0.00266 0.00000 0.00121 0.00105 -1.78814 D42 -0.00032 0.00000 0.00000 0.00005 0.00005 -0.00027 D43 2.71397 -0.00562 0.00000 -0.00021 -0.00030 2.71367 Item Value Threshold Converged? Maximum Force 0.021599 0.000450 NO RMS Force 0.004629 0.000300 NO Maximum Displacement 0.154917 0.001800 NO RMS Displacement 0.049302 0.001200 NO Predicted change in Energy=-2.002144D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309850 0.701654 -0.259231 2 1 0 -1.882993 1.215005 -1.029998 3 6 0 -0.421041 1.426877 0.512136 4 1 0 -0.347735 2.504604 0.399522 5 1 0 -0.081702 1.054448 1.471807 6 6 0 -1.308097 -0.704888 -0.258964 7 1 0 -1.879996 -1.219983 -1.029489 8 6 0 -0.417319 -1.427520 0.512587 9 1 0 -0.078908 -1.053770 1.472080 10 1 0 -0.341413 -2.505136 0.400593 11 6 0 1.527069 0.694459 -0.266540 12 1 0 2.047644 1.245629 0.510066 13 1 0 1.373781 1.239753 -1.190468 14 6 0 1.528315 -0.691081 -0.267165 15 1 0 1.375749 -1.235716 -1.191612 16 1 0 2.050380 -1.242046 0.508589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089085 0.000000 3 C 1.382366 2.135503 0.000000 4 H 2.147149 2.462440 1.086071 0.000000 5 H 2.151581 3.086982 1.083892 1.823052 0.000000 6 C 1.406542 2.147321 2.434314 3.414196 2.755881 7 H 2.147336 2.434990 3.392790 4.273458 3.829280 8 C 2.434275 3.392744 2.854399 3.934364 2.681960 9 H 2.755751 3.829159 2.681819 3.726213 2.108220 10 H 3.414196 4.273466 3.934400 5.009743 3.726337 11 C 2.836937 3.533038 2.222140 2.689823 2.395743 12 H 3.487190 4.221687 2.475330 2.708334 2.344271 13 H 2.891129 3.260819 2.480980 2.662992 3.039814 14 C 3.161480 3.981470 2.982121 3.765160 2.943305 15 H 3.440229 4.080631 3.636016 4.414985 3.803000 16 H 3.957103 4.886285 3.637456 4.449746 3.278330 6 7 8 9 10 6 C 0.000000 7 H 1.089082 0.000000 8 C 1.382381 2.135531 0.000000 9 H 2.151543 3.086971 1.083899 0.000000 10 H 2.147181 2.462517 1.086075 1.823035 0.000000 11 C 3.161707 3.981867 2.981690 2.942492 3.764797 12 H 3.956883 4.886290 3.636176 3.276420 4.448350 13 H 3.441191 4.082068 3.636314 3.802592 4.415603 14 C 2.836458 3.532345 2.221677 2.395763 2.689346 15 H 2.890439 3.259817 2.481163 3.040457 2.663679 16 H 3.486696 4.220667 2.474663 2.344703 2.706979 11 12 13 14 15 11 C 0.000000 12 H 1.085313 0.000000 13 H 1.083737 1.829191 0.000000 14 C 1.385540 2.150497 2.145807 0.000000 15 H 2.145747 3.082892 2.475470 1.083746 0.000000 16 H 2.150519 2.487678 3.082841 1.085316 1.829167 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299474 -0.702653 -0.291480 2 1 0 1.855028 -1.216460 -1.074723 3 6 0 0.427408 -1.427183 0.499402 4 1 0 0.350812 -2.504857 0.388485 5 1 0 0.109674 -1.054472 1.466332 6 6 0 1.298791 0.703889 -0.291237 7 1 0 1.853884 1.218531 -1.074254 8 6 0 0.425854 1.427216 0.499809 9 1 0 0.108481 1.053748 1.466574 10 1 0 0.348303 2.504886 0.389475 11 6 0 -1.536905 -0.693312 -0.235997 12 1 0 -2.040580 -1.244068 0.551965 13 1 0 -1.404517 -1.238747 -1.163067 14 6 0 -1.537118 0.692228 -0.236655 15 1 0 -1.404639 1.236723 -1.164276 16 1 0 -2.041468 1.243610 0.550440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3576426 3.5903248 2.3236255 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7403694804 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.20D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Exercise 1\POP\productMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.000018 -0.009365 0.000379 Ang= 1.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.543479212 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005804933 -0.005306593 -0.000131749 2 1 0.000667219 0.000049860 -0.000216773 3 6 0.006434813 0.000406153 -0.000739160 4 1 -0.001312625 0.001008946 0.000342017 5 1 -0.001514184 0.000097928 0.000693850 6 6 -0.005819393 0.005294783 -0.000129029 7 1 0.000667508 -0.000048269 -0.000217688 8 6 0.006432340 -0.000395710 -0.000740132 9 1 -0.001508002 -0.000104585 0.000691602 10 1 -0.001312020 -0.001010339 0.000338183 11 6 -0.003155864 0.006827252 0.001209883 12 1 0.002420583 -0.000629326 -0.000354751 13 1 0.002265576 -0.000554192 -0.000806143 14 6 -0.003139912 -0.006831625 0.001214581 15 1 0.002262433 0.000555939 -0.000802573 16 1 0.002416461 0.000639778 -0.000352118 ------------------------------------------------------------------- Cartesian Forces: Max 0.006831625 RMS 0.002743157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005314421 RMS 0.001268317 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04162 0.00187 0.00604 0.01278 0.01466 Eigenvalues --- 0.01640 0.02003 0.02459 0.03120 0.03230 Eigenvalues --- 0.03335 0.03403 0.04147 0.04762 0.05432 Eigenvalues --- 0.05512 0.05514 0.05704 0.06144 0.06396 Eigenvalues --- 0.06475 0.07388 0.07545 0.11812 0.11980 Eigenvalues --- 0.13156 0.16672 0.17477 0.35129 0.35304 Eigenvalues --- 0.35635 0.35970 0.36380 0.36420 0.36731 Eigenvalues --- 0.36892 0.37018 0.37189 0.37431 0.47005 Eigenvalues --- 0.47147 0.50951 Eigenvectors required to have negative eigenvalues: R11 R6 D43 D39 D5 1 0.56567 0.56550 0.20133 -0.20103 0.18069 D20 D2 D23 R14 A9 1 -0.18062 0.15648 -0.15639 -0.11862 -0.11602 RFO step: Lambda0=3.319068203D-04 Lambda=-9.99930136D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02461448 RMS(Int)= 0.00013902 Iteration 2 RMS(Cart)= 0.00014150 RMS(Int)= 0.00007797 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05807 -0.00017 0.00000 -0.00004 -0.00004 2.05803 R2 2.61229 0.00447 0.00000 0.00029 0.00025 2.61254 R3 2.65798 -0.00341 0.00000 0.00138 0.00130 2.65928 R4 2.05238 0.00088 0.00000 0.00218 0.00218 2.05456 R5 2.04826 0.00011 0.00000 -0.00009 -0.00009 2.04817 R6 4.19924 0.00122 0.00000 0.08607 0.08610 4.28533 R7 2.05807 -0.00017 0.00000 -0.00004 -0.00004 2.05803 R8 2.61232 0.00447 0.00000 0.00025 0.00021 2.61253 R9 2.04827 0.00011 0.00000 -0.00010 -0.00010 2.04817 R10 2.05238 0.00088 0.00000 0.00218 0.00218 2.05456 R11 4.19836 0.00122 0.00000 0.08663 0.08666 4.28502 R12 2.05094 0.00059 0.00000 0.00169 0.00169 2.05264 R13 2.04797 0.00009 0.00000 0.00071 0.00071 2.04868 R14 2.61829 0.00531 0.00000 0.00005 0.00013 2.61842 R15 2.04798 0.00009 0.00000 0.00070 0.00070 2.04868 R16 2.05095 0.00059 0.00000 0.00168 0.00168 2.05263 A1 2.07829 -0.00006 0.00000 -0.00719 -0.00725 2.07104 A2 2.06252 0.00036 0.00000 -0.00435 -0.00445 2.05808 A3 2.12200 -0.00043 0.00000 0.00742 0.00736 2.12937 A4 2.10149 -0.00065 0.00000 -0.00600 -0.00627 2.09522 A5 2.11191 -0.00068 0.00000 -0.00542 -0.00533 2.10657 A6 1.76728 0.00240 0.00000 0.01277 0.01266 1.77994 A7 1.99505 0.00031 0.00000 0.00453 0.00456 1.99960 A8 1.80448 0.00007 0.00000 0.01669 0.01682 1.82130 A9 1.49326 -0.00011 0.00000 -0.01363 -0.01361 1.47965 A10 2.06255 0.00036 0.00000 -0.00437 -0.00446 2.05809 A11 2.12193 -0.00043 0.00000 0.00746 0.00740 2.12933 A12 2.07832 -0.00006 0.00000 -0.00720 -0.00726 2.07106 A13 2.11181 -0.00068 0.00000 -0.00536 -0.00528 2.10653 A14 2.10152 -0.00065 0.00000 -0.00599 -0.00626 2.09526 A15 1.76720 0.00240 0.00000 0.01280 0.01269 1.77989 A16 1.99500 0.00031 0.00000 0.00456 0.00459 1.99959 A17 1.49369 -0.00011 0.00000 -0.01389 -0.01387 1.47981 A18 1.80441 0.00007 0.00000 0.01667 0.01680 1.82121 A19 1.57317 0.00149 0.00000 0.00919 0.00921 1.58238 A20 1.57970 0.00150 0.00000 0.00975 0.00976 1.58946 A21 1.90768 -0.00086 0.00000 -0.00282 -0.00283 1.90485 A22 2.00684 0.00029 0.00000 0.00398 0.00388 2.01072 A23 2.10335 -0.00053 0.00000 -0.00821 -0.00829 2.09506 A24 2.09775 -0.00056 0.00000 -0.00174 -0.00170 2.09605 A25 1.90766 -0.00085 0.00000 -0.00282 -0.00283 1.90483 A26 1.58031 0.00149 0.00000 0.00943 0.00944 1.58975 A27 1.57291 0.00149 0.00000 0.00921 0.00922 1.58213 A28 2.09764 -0.00055 0.00000 -0.00166 -0.00162 2.09602 A29 2.10338 -0.00053 0.00000 -0.00821 -0.00829 2.09510 A30 2.00678 0.00029 0.00000 0.00402 0.00393 2.01071 D1 0.07606 0.00157 0.00000 0.03836 0.03828 0.11434 D2 2.78893 -0.00113 0.00000 0.02066 0.02069 2.80961 D3 -1.89599 0.00005 0.00000 0.01107 0.01101 -1.88498 D4 2.99822 0.00090 0.00000 0.01586 0.01572 3.01394 D5 -0.57210 -0.00180 0.00000 -0.00184 -0.00187 -0.57397 D6 1.02618 -0.00062 0.00000 -0.01142 -0.01155 1.01462 D7 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00002 D8 2.92392 -0.00071 0.00000 -0.02254 -0.02264 2.90129 D9 -2.92414 0.00071 0.00000 0.02270 0.02279 -2.90134 D10 -0.00015 0.00000 0.00000 0.00012 0.00012 -0.00003 D11 -3.02113 0.00064 0.00000 0.02045 0.02050 -3.00063 D12 1.25517 0.00032 0.00000 0.01630 0.01631 1.27148 D13 -0.88132 0.00049 0.00000 0.01475 0.01471 -0.86660 D14 1.07515 0.00029 0.00000 0.01468 0.01460 1.08975 D15 -0.93173 -0.00003 0.00000 0.01053 0.01041 -0.92132 D16 -3.06822 0.00015 0.00000 0.00898 0.00881 -3.05941 D17 -0.91363 -0.00001 0.00000 0.01275 0.01278 -0.90085 D18 -2.92052 -0.00032 0.00000 0.00861 0.00859 -2.91193 D19 1.22619 -0.00015 0.00000 0.00705 0.00699 1.23318 D20 0.57219 0.00180 0.00000 0.00171 0.00175 0.57393 D21 -2.99845 -0.00090 0.00000 -0.01570 -0.01555 -3.01401 D22 -1.02653 0.00062 0.00000 0.01158 0.01171 -1.01482 D23 -2.78892 0.00113 0.00000 -0.02070 -0.02073 -2.80965 D24 -0.07638 -0.00157 0.00000 -0.03811 -0.03803 -0.11441 D25 1.89555 -0.00005 0.00000 -0.01083 -0.01077 1.88478 D26 0.88308 -0.00050 0.00000 -0.01570 -0.01567 0.86742 D27 -1.25353 -0.00032 0.00000 -0.01720 -0.01722 -1.27075 D28 3.02283 -0.00064 0.00000 -0.02139 -0.02145 3.00138 D29 -1.22440 0.00014 0.00000 -0.00802 -0.00796 -1.23236 D30 2.92217 0.00032 0.00000 -0.00952 -0.00950 2.91267 D31 0.91534 0.00000 0.00000 -0.01371 -0.01374 0.90161 D32 3.06996 -0.00015 0.00000 -0.00992 -0.00976 3.06020 D33 0.93334 0.00002 0.00000 -0.01143 -0.01130 0.92204 D34 -1.07349 -0.00029 0.00000 -0.01562 -0.01554 -1.08902 D35 -0.00097 0.00000 0.00000 0.00054 0.00054 -0.00043 D36 1.78690 0.00103 0.00000 0.00967 0.00969 1.79659 D37 -1.78234 -0.00104 0.00000 -0.00514 -0.00512 -1.78746 D38 1.78071 0.00104 0.00000 0.00622 0.00618 1.78690 D39 -2.71460 0.00207 0.00000 0.01534 0.01533 -2.69927 D40 -0.00065 0.00000 0.00000 0.00053 0.00053 -0.00013 D41 -1.78814 -0.00103 0.00000 -0.00895 -0.00897 -1.79712 D42 -0.00027 0.00000 0.00000 0.00017 0.00017 -0.00010 D43 2.71367 -0.00207 0.00000 -0.01464 -0.01463 2.69905 Item Value Threshold Converged? Maximum Force 0.005314 0.000450 NO RMS Force 0.001268 0.000300 NO Maximum Displacement 0.083971 0.001800 NO RMS Displacement 0.024602 0.001200 NO Predicted change in Energy=-3.425386D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333734 0.702012 -0.244644 2 1 0 -1.901374 1.211179 -1.022198 3 6 0 -0.438243 1.435855 0.510916 4 1 0 -0.387605 2.516006 0.397902 5 1 0 -0.088069 1.065937 1.467608 6 6 0 -1.332036 -0.705217 -0.244510 7 1 0 -1.898459 -1.215917 -1.021945 8 6 0 -0.434738 -1.436701 0.511179 9 1 0 -0.085441 -1.065670 1.467761 10 1 0 -0.381476 -2.516758 0.398469 11 6 0 1.556730 0.694586 -0.272070 12 1 0 2.079794 1.238719 0.509065 13 1 0 1.417665 1.238227 -1.199656 14 6 0 1.558194 -0.691020 -0.272335 15 1 0 1.420184 -1.234568 -1.200136 16 1 0 2.082491 -1.234380 0.508508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089062 0.000000 3 C 1.382498 2.131120 0.000000 4 H 2.144434 2.451684 1.087227 0.000000 5 H 2.148472 3.083554 1.083846 1.826662 0.000000 6 C 1.407230 2.145115 2.440026 3.417736 2.759672 7 H 2.145126 2.427097 3.393198 4.269180 3.831742 8 C 2.439991 3.393160 2.872559 3.954611 2.701506 9 H 2.759577 3.831651 2.701416 3.750241 2.131608 10 H 3.417729 4.269180 3.954620 5.032768 3.750313 11 C 2.890604 3.576038 2.267700 2.747158 2.422755 12 H 3.536708 4.265587 2.525743 2.780626 2.376612 13 H 2.961379 3.323890 2.531700 2.728353 3.067770 14 C 3.210070 4.018615 3.020404 3.810560 2.970602 15 H 3.499625 4.128691 3.675950 4.459667 3.831972 16 H 3.998430 4.918842 3.672093 4.492105 3.304945 6 7 8 9 10 6 C 0.000000 7 H 1.089062 0.000000 8 C 1.382490 2.131126 0.000000 9 H 2.148440 3.083544 1.083845 0.000000 10 H 2.144450 2.451735 1.087227 1.826657 0.000000 11 C 3.210168 4.018789 3.020233 2.970225 3.810380 12 H 3.998418 4.918916 3.671614 3.304172 4.491513 13 H 3.500019 4.129296 3.676084 3.831759 4.459913 14 C 2.890398 3.575735 2.267534 2.422773 2.746929 15 H 2.961106 3.323476 2.531836 3.068079 2.728650 16 H 3.536388 4.265043 2.525348 2.376670 2.779880 11 12 13 14 15 11 C 0.000000 12 H 1.086209 0.000000 13 H 1.084113 1.832524 0.000000 14 C 1.385606 2.146286 2.145149 0.000000 15 H 2.145130 3.077922 2.472796 1.084115 0.000000 16 H 2.146307 2.473101 3.077922 1.086206 1.832516 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.318356 -0.703410 -0.291055 2 1 0 1.860920 -1.213194 -1.085914 3 6 0 0.446118 -1.436294 0.492133 4 1 0 0.390850 -2.516394 0.380823 5 1 0 0.126359 -1.065979 1.459265 6 6 0 1.318132 0.703820 -0.290957 7 1 0 1.860549 1.213903 -1.085724 8 6 0 0.445621 1.436265 0.492323 9 1 0 0.125963 1.065629 1.459364 10 1 0 0.389995 2.516373 0.381262 11 6 0 -1.571546 -0.692963 -0.228254 12 1 0 -2.070543 -1.236525 0.568861 13 1 0 -1.462067 -1.236778 -1.159694 14 6 0 -1.571571 0.692643 -0.228561 15 1 0 -1.462019 1.236018 -1.160252 16 1 0 -2.070674 1.236576 0.568230 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3391984 3.4762414 2.2652176 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2189375384 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Exercise 1\POP\productMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000014 -0.003613 0.000146 Ang= 0.41 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.543869354 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000617895 -0.000415218 -0.000201592 2 1 -0.000102121 0.000009636 0.000067311 3 6 0.000428225 0.000141893 -0.000120834 4 1 -0.000055937 0.000045962 0.000130162 5 1 -0.000136286 0.000098652 0.000171035 6 6 -0.000625716 0.000420422 -0.000202522 7 1 -0.000101824 -0.000009303 0.000067350 8 6 0.000435737 -0.000148434 -0.000121064 9 1 -0.000133835 -0.000100257 0.000172216 10 1 -0.000058728 -0.000046133 0.000129007 11 6 -0.000147088 0.000587766 0.000127593 12 1 0.000273675 -0.000043641 -0.000112192 13 1 0.000357315 -0.000048145 -0.000064761 14 6 -0.000148991 -0.000587098 0.000134317 15 1 0.000353678 0.000046190 -0.000063179 16 1 0.000279789 0.000047708 -0.000112846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625716 RMS 0.000252273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000662910 RMS 0.000182502 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03997 0.00187 0.00604 0.01263 0.01465 Eigenvalues --- 0.01779 0.02003 0.02459 0.03083 0.03229 Eigenvalues --- 0.03294 0.03402 0.04055 0.04760 0.05432 Eigenvalues --- 0.05456 0.05513 0.05719 0.06035 0.06343 Eigenvalues --- 0.06395 0.07330 0.07544 0.11804 0.11956 Eigenvalues --- 0.13144 0.16542 0.17472 0.35105 0.35303 Eigenvalues --- 0.35605 0.35970 0.36380 0.36392 0.36656 Eigenvalues --- 0.36892 0.37001 0.37189 0.37358 0.46937 Eigenvalues --- 0.47137 0.50893 Eigenvectors required to have negative eigenvalues: R6 R11 D39 D43 D5 1 0.57146 0.57143 -0.19812 0.19805 0.17741 D20 D2 D23 A9 A17 1 -0.17729 0.14540 -0.14533 -0.11777 -0.11766 RFO step: Lambda0=2.530828621D-07 Lambda=-3.00045581D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00491226 RMS(Int)= 0.00000777 Iteration 2 RMS(Cart)= 0.00000754 RMS(Int)= 0.00000350 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05803 0.00001 0.00000 0.00004 0.00004 2.05807 R2 2.61254 0.00065 0.00000 0.00096 0.00095 2.61350 R3 2.65928 -0.00019 0.00000 0.00002 0.00002 2.65930 R4 2.05456 0.00003 0.00000 0.00013 0.00013 2.05470 R5 2.04817 0.00007 0.00000 0.00030 0.00030 2.04848 R6 4.28533 0.00047 0.00000 0.00871 0.00871 4.29404 R7 2.05803 0.00001 0.00000 0.00004 0.00004 2.05807 R8 2.61253 0.00066 0.00000 0.00096 0.00096 2.61348 R9 2.04817 0.00007 0.00000 0.00030 0.00030 2.04847 R10 2.05456 0.00003 0.00000 0.00013 0.00013 2.05470 R11 4.28502 0.00046 0.00000 0.00899 0.00899 4.29401 R12 2.05264 0.00003 0.00000 0.00016 0.00016 2.05279 R13 2.04868 -0.00001 0.00000 0.00014 0.00014 2.04882 R14 2.61842 0.00057 0.00000 0.00075 0.00076 2.61917 R15 2.04868 -0.00001 0.00000 0.00014 0.00014 2.04882 R16 2.05263 0.00003 0.00000 0.00016 0.00016 2.05279 A1 2.07104 0.00008 0.00000 -0.00003 -0.00003 2.07101 A2 2.05808 0.00003 0.00000 -0.00029 -0.00029 2.05779 A3 2.12937 -0.00013 0.00000 0.00074 0.00073 2.13010 A4 2.09522 -0.00007 0.00000 -0.00051 -0.00052 2.09470 A5 2.10657 -0.00004 0.00000 -0.00067 -0.00067 2.10590 A6 1.77994 0.00044 0.00000 0.00377 0.00376 1.78370 A7 1.99960 -0.00003 0.00000 -0.00090 -0.00090 1.99870 A8 1.82130 -0.00004 0.00000 0.00251 0.00251 1.82381 A9 1.47965 -0.00012 0.00000 -0.00181 -0.00180 1.47784 A10 2.05809 0.00003 0.00000 -0.00030 -0.00030 2.05779 A11 2.12933 -0.00013 0.00000 0.00077 0.00077 2.13009 A12 2.07106 0.00009 0.00000 -0.00005 -0.00005 2.07101 A13 2.10653 -0.00004 0.00000 -0.00064 -0.00064 2.10590 A14 2.09526 -0.00007 0.00000 -0.00055 -0.00056 2.09470 A15 1.77989 0.00043 0.00000 0.00383 0.00382 1.78371 A16 1.99959 -0.00003 0.00000 -0.00089 -0.00089 1.99870 A17 1.47981 -0.00012 0.00000 -0.00194 -0.00194 1.47787 A18 1.82121 -0.00004 0.00000 0.00255 0.00255 1.82377 A19 1.58238 0.00017 0.00000 0.00233 0.00233 1.58471 A20 1.58946 0.00022 0.00000 0.00379 0.00379 1.59325 A21 1.90485 -0.00011 0.00000 -0.00028 -0.00028 1.90457 A22 2.01072 -0.00001 0.00000 -0.00052 -0.00053 2.01019 A23 2.09506 -0.00005 0.00000 -0.00148 -0.00148 2.09358 A24 2.09605 -0.00005 0.00000 -0.00043 -0.00043 2.09562 A25 1.90483 -0.00011 0.00000 -0.00026 -0.00026 1.90457 A26 1.58975 0.00022 0.00000 0.00355 0.00356 1.59331 A27 1.58213 0.00017 0.00000 0.00250 0.00250 1.58463 A28 2.09602 -0.00005 0.00000 -0.00039 -0.00039 2.09562 A29 2.09510 -0.00005 0.00000 -0.00151 -0.00152 2.09358 A30 2.01071 -0.00001 0.00000 -0.00050 -0.00051 2.01020 D1 0.11434 0.00012 0.00000 0.00036 0.00036 0.11470 D2 2.80961 -0.00023 0.00000 -0.00527 -0.00526 2.80435 D3 -1.88498 -0.00012 0.00000 -0.00530 -0.00530 -1.89028 D4 3.01394 0.00009 0.00000 0.00232 0.00232 3.01626 D5 -0.57397 -0.00025 0.00000 -0.00330 -0.00330 -0.57727 D6 1.01462 -0.00014 0.00000 -0.00334 -0.00334 1.01128 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 2.90129 -0.00002 0.00000 0.00203 0.00203 2.90331 D9 -2.90134 0.00002 0.00000 -0.00196 -0.00196 -2.90330 D10 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D11 -3.00063 0.00007 0.00000 0.00347 0.00347 -2.99716 D12 1.27148 0.00007 0.00000 0.00385 0.00385 1.27533 D13 -0.86660 0.00006 0.00000 0.00277 0.00278 -0.86383 D14 1.08975 -0.00004 0.00000 0.00117 0.00117 1.09092 D15 -0.92132 -0.00004 0.00000 0.00155 0.00154 -0.91978 D16 -3.05941 -0.00005 0.00000 0.00048 0.00047 -3.05894 D17 -0.90085 0.00001 0.00000 0.00250 0.00250 -0.89835 D18 -2.91193 0.00001 0.00000 0.00288 0.00288 -2.90905 D19 1.23318 0.00001 0.00000 0.00181 0.00180 1.23498 D20 0.57393 0.00025 0.00000 0.00333 0.00333 0.57727 D21 -3.01401 -0.00010 0.00000 -0.00225 -0.00225 -3.01625 D22 -1.01482 0.00014 0.00000 0.00349 0.00350 -1.01132 D23 -2.80965 0.00023 0.00000 0.00532 0.00532 -2.80434 D24 -0.11441 -0.00012 0.00000 -0.00026 -0.00026 -0.11467 D25 1.88478 0.00012 0.00000 0.00548 0.00548 1.89026 D26 0.86742 -0.00006 0.00000 -0.00356 -0.00356 0.86386 D27 -1.27075 -0.00007 0.00000 -0.00458 -0.00458 -1.27532 D28 3.00138 -0.00007 0.00000 -0.00421 -0.00422 2.99716 D29 -1.23236 -0.00001 0.00000 -0.00260 -0.00260 -1.23496 D30 2.91267 -0.00002 0.00000 -0.00362 -0.00362 2.90905 D31 0.90161 -0.00002 0.00000 -0.00326 -0.00326 0.89834 D32 3.06020 0.00005 0.00000 -0.00125 -0.00125 3.05895 D33 0.92204 0.00004 0.00000 -0.00227 -0.00227 0.91977 D34 -1.08902 0.00004 0.00000 -0.00191 -0.00191 -1.09093 D35 -0.00043 0.00000 0.00000 0.00042 0.00042 -0.00001 D36 1.79659 0.00017 0.00000 0.00452 0.00452 1.80110 D37 -1.78746 -0.00011 0.00000 -0.00180 -0.00180 -1.78926 D38 1.78690 0.00011 0.00000 0.00244 0.00244 1.78933 D39 -2.69927 0.00028 0.00000 0.00653 0.00653 -2.69274 D40 -0.00013 0.00000 0.00000 0.00021 0.00021 0.00009 D41 -1.79712 -0.00017 0.00000 -0.00394 -0.00394 -1.80105 D42 -0.00010 0.00000 0.00000 0.00016 0.00016 0.00006 D43 2.69905 -0.00028 0.00000 -0.00616 -0.00616 2.69288 Item Value Threshold Converged? Maximum Force 0.000663 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.019730 0.001800 NO RMS Displacement 0.004910 0.001200 NO Predicted change in Energy=-1.488731D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337823 0.702055 -0.243611 2 1 0 -1.909775 1.211020 -1.018163 3 6 0 -0.439780 1.436952 0.508813 4 1 0 -0.392022 2.517363 0.396349 5 1 0 -0.088791 1.068376 1.465908 6 6 0 -1.336167 -0.705184 -0.243571 7 1 0 -1.906919 -1.215543 -1.018093 8 6 0 -0.436410 -1.437910 0.508910 9 1 0 -0.086308 -1.068444 1.465985 10 1 0 -0.386094 -2.518212 0.396509 11 6 0 1.561026 0.694822 -0.271838 12 1 0 2.084593 1.237831 0.509858 13 1 0 1.427689 1.237884 -1.200692 14 6 0 1.562640 -0.691183 -0.271798 15 1 0 1.430625 -1.234611 -1.200627 16 1 0 2.087400 -1.232928 0.509974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089085 0.000000 3 C 1.383003 2.131570 0.000000 4 H 2.144629 2.451724 1.087298 0.000000 5 H 2.148656 3.083332 1.084007 1.826326 0.000000 6 C 1.407240 2.144961 2.440972 3.418439 2.761119 7 H 2.144965 2.426565 3.394064 4.269678 3.833032 8 C 2.440959 3.394052 2.874864 3.957124 2.705209 9 H 2.761100 3.833012 2.705205 3.754411 2.136822 10 H 3.418429 4.269668 3.957122 5.035578 3.754412 11 C 2.898995 3.587467 2.272311 2.753638 2.425118 12 H 3.545095 4.276744 2.532214 2.789929 2.380408 13 H 2.975093 3.342560 2.539582 2.738422 3.072328 14 C 3.217854 4.029032 3.024565 3.816004 2.973700 15 H 3.511532 4.143993 3.682099 4.466507 3.837028 16 H 4.005521 4.928031 3.676261 4.497235 3.308416 6 7 8 9 10 6 C 0.000000 7 H 1.089086 0.000000 8 C 1.382996 2.131568 0.000000 9 H 2.148648 3.083327 1.084006 0.000000 10 H 2.144623 2.451724 1.087298 1.826329 0.000000 11 C 3.217848 4.029024 3.024544 2.973692 3.815960 12 H 4.005567 4.928067 3.676282 3.308458 4.497221 13 H 3.511481 4.143943 3.682049 3.836992 4.466443 14 C 2.898978 3.587443 2.272291 2.425127 2.753585 15 H 2.975128 3.342587 2.539620 3.072379 2.738420 16 H 3.545018 4.276666 2.532121 2.380340 2.789803 11 12 13 14 15 11 C 0.000000 12 H 1.086291 0.000000 13 H 1.084189 1.832349 0.000000 14 C 1.386006 2.145814 2.145310 0.000000 15 H 2.145312 3.076752 2.472497 1.084189 0.000000 16 H 2.145814 2.470761 3.076769 1.086291 1.832351 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322063 -0.703584 -0.290218 2 1 0 1.868826 -1.213227 -1.082317 3 6 0 0.447254 -1.437431 0.490087 4 1 0 0.394753 -2.517790 0.379250 5 1 0 0.126918 -1.068424 1.457707 6 6 0 1.322018 0.703656 -0.290220 7 1 0 1.868747 1.213338 -1.082318 8 6 0 0.447174 1.437434 0.490098 9 1 0 0.126879 1.068398 1.457720 10 1 0 0.394588 2.517789 0.379260 11 6 0 -1.576232 -0.693036 -0.227393 12 1 0 -2.075611 -1.235422 0.570395 13 1 0 -1.472753 -1.236278 -1.159941 14 6 0 -1.576260 0.692970 -0.227394 15 1 0 -1.472860 1.236219 -1.159947 16 1 0 -2.075590 1.235339 0.570435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3388615 3.4595727 2.2561241 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9902599989 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Exercise 1\POP\productMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000167 0.000051 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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. SCF Done: E(RB3LYP) = -234.543885361 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048929 -0.000003723 -0.000013057 2 1 -0.000009646 0.000008003 0.000016621 3 6 -0.000041140 -0.000032004 -0.000014113 4 1 0.000033221 -0.000002219 0.000024295 5 1 0.000003785 0.000015736 -0.000013234 6 6 -0.000052961 0.000008173 -0.000013797 7 1 -0.000009273 -0.000007610 0.000016415 8 6 -0.000037241 0.000026549 -0.000014387 9 1 0.000004528 -0.000015603 -0.000013016 10 1 0.000032445 0.000001971 0.000025372 11 6 0.000049010 -0.000011767 0.000007105 12 1 -0.000011974 0.000025868 -0.000016025 13 1 0.000025447 -0.000010008 0.000006992 14 6 0.000047862 0.000012633 0.000011432 15 1 0.000021407 0.000009088 0.000007969 16 1 -0.000006539 -0.000025088 -0.000018573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052961 RMS 0.000022653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088933 RMS 0.000023000 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04114 0.00188 0.00604 0.01328 0.01465 Eigenvalues --- 0.01785 0.02003 0.02458 0.03093 0.03228 Eigenvalues --- 0.03263 0.03402 0.04110 0.04759 0.05261 Eigenvalues --- 0.05431 0.05513 0.05700 0.05986 0.06338 Eigenvalues --- 0.06394 0.07362 0.07544 0.11804 0.11937 Eigenvalues --- 0.13143 0.16292 0.17471 0.35096 0.35303 Eigenvalues --- 0.35588 0.35970 0.36380 0.36387 0.36632 Eigenvalues --- 0.36892 0.37001 0.37189 0.37361 0.46917 Eigenvalues --- 0.47135 0.50897 Eigenvectors required to have negative eigenvalues: R11 R6 D39 D43 D5 1 0.57615 0.57582 -0.19335 0.19334 0.17388 D20 D2 D23 A17 A9 1 -0.17374 0.14125 -0.14116 -0.12091 -0.12083 RFO step: Lambda0=5.493196947D-08 Lambda=-4.88244449D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058105 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05807 0.00000 0.00000 -0.00002 -0.00002 2.05806 R2 2.61350 0.00003 0.00000 0.00013 0.00013 2.61363 R3 2.65930 -0.00002 0.00000 -0.00006 -0.00006 2.65924 R4 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R5 2.04848 -0.00002 0.00000 -0.00003 -0.00003 2.04844 R6 4.29404 0.00006 0.00000 -0.00030 -0.00030 4.29375 R7 2.05807 0.00000 0.00000 -0.00002 -0.00002 2.05806 R8 2.61348 0.00003 0.00000 0.00014 0.00014 2.61363 R9 2.04847 -0.00002 0.00000 -0.00003 -0.00003 2.04844 R10 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R11 4.29401 0.00006 0.00000 -0.00026 -0.00026 4.29375 R12 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 R13 2.04882 -0.00001 0.00000 0.00000 0.00000 2.04882 R14 2.61917 0.00001 0.00000 0.00012 0.00012 2.61929 R15 2.04882 -0.00001 0.00000 0.00000 0.00000 2.04881 R16 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 A1 2.07101 0.00001 0.00000 0.00006 0.00006 2.07107 A2 2.05779 0.00002 0.00000 0.00021 0.00021 2.05800 A3 2.13010 -0.00003 0.00000 -0.00021 -0.00021 2.12989 A4 2.09470 0.00000 0.00000 0.00023 0.00023 2.09492 A5 2.10590 0.00001 0.00000 -0.00010 -0.00010 2.10580 A6 1.78370 0.00009 0.00000 0.00082 0.00082 1.78452 A7 1.99870 -0.00001 0.00000 -0.00033 -0.00033 1.99837 A8 1.82381 -0.00004 0.00000 -0.00019 -0.00019 1.82361 A9 1.47784 -0.00005 0.00000 -0.00029 -0.00029 1.47756 A10 2.05779 0.00002 0.00000 0.00020 0.00020 2.05800 A11 2.13009 -0.00003 0.00000 -0.00019 -0.00019 2.12990 A12 2.07101 0.00001 0.00000 0.00005 0.00005 2.07107 A13 2.10590 0.00001 0.00000 -0.00009 -0.00009 2.10580 A14 2.09470 0.00000 0.00000 0.00022 0.00022 2.09492 A15 1.78371 0.00009 0.00000 0.00082 0.00082 1.78453 A16 1.99870 -0.00001 0.00000 -0.00034 -0.00034 1.99837 A17 1.47787 -0.00005 0.00000 -0.00031 -0.00031 1.47756 A18 1.82377 -0.00004 0.00000 -0.00016 -0.00016 1.82360 A19 1.58471 -0.00001 0.00000 -0.00013 -0.00013 1.58458 A20 1.59325 0.00003 0.00000 0.00066 0.00066 1.59391 A21 1.90457 -0.00002 0.00000 -0.00010 -0.00010 1.90448 A22 2.01019 -0.00001 0.00000 -0.00024 -0.00024 2.00996 A23 2.09358 0.00001 0.00000 0.00027 0.00027 2.09384 A24 2.09562 0.00000 0.00000 -0.00023 -0.00023 2.09539 A25 1.90457 -0.00002 0.00000 -0.00009 -0.00009 1.90448 A26 1.59331 0.00002 0.00000 0.00059 0.00059 1.59390 A27 1.58463 0.00000 0.00000 -0.00004 -0.00004 1.58459 A28 2.09562 0.00000 0.00000 -0.00023 -0.00023 2.09540 A29 2.09358 0.00001 0.00000 0.00026 0.00026 2.09384 A30 2.01020 -0.00001 0.00000 -0.00024 -0.00024 2.00996 D1 0.11470 0.00000 0.00000 -0.00030 -0.00030 0.11440 D2 2.80435 -0.00002 0.00000 -0.00090 -0.00090 2.80345 D3 -1.89028 -0.00002 0.00000 -0.00077 -0.00077 -1.89106 D4 3.01626 -0.00001 0.00000 0.00004 0.00004 3.01630 D5 -0.57727 -0.00002 0.00000 -0.00057 -0.00057 -0.57784 D6 1.01128 -0.00002 0.00000 -0.00044 -0.00044 1.01084 D7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D8 2.90331 -0.00001 0.00000 0.00030 0.00030 2.90362 D9 -2.90330 0.00001 0.00000 -0.00030 -0.00030 -2.90360 D10 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D11 -2.99716 -0.00001 0.00000 -0.00003 -0.00003 -2.99719 D12 1.27533 0.00000 0.00000 0.00019 0.00019 1.27552 D13 -0.86383 0.00000 0.00000 0.00018 0.00018 -0.86365 D14 1.09092 -0.00003 0.00000 -0.00059 -0.00059 1.09033 D15 -0.91978 -0.00002 0.00000 -0.00037 -0.00037 -0.92015 D16 -3.05894 -0.00002 0.00000 -0.00038 -0.00038 -3.05931 D17 -0.89835 -0.00001 0.00000 -0.00018 -0.00018 -0.89853 D18 -2.90905 0.00001 0.00000 0.00005 0.00005 -2.90900 D19 1.23498 0.00000 0.00000 0.00003 0.00003 1.23502 D20 0.57727 0.00002 0.00000 0.00058 0.00058 0.57785 D21 -3.01625 0.00001 0.00000 -0.00003 -0.00003 -3.01628 D22 -1.01132 0.00003 0.00000 0.00048 0.00048 -1.01083 D23 -2.80434 0.00001 0.00000 0.00090 0.00090 -2.80344 D24 -0.11467 0.00000 0.00000 0.00028 0.00028 -0.11439 D25 1.89026 0.00002 0.00000 0.00080 0.00080 1.89106 D26 0.86386 0.00000 0.00000 -0.00028 -0.00028 0.86358 D27 -1.27532 -0.00001 0.00000 -0.00026 -0.00026 -1.27559 D28 2.99716 0.00001 0.00000 -0.00004 -0.00004 2.99712 D29 -1.23496 0.00000 0.00000 -0.00014 -0.00014 -1.23509 D30 2.90905 -0.00001 0.00000 -0.00012 -0.00012 2.90893 D31 0.89834 0.00001 0.00000 0.00011 0.00011 0.89845 D32 3.05895 0.00002 0.00000 0.00029 0.00029 3.05924 D33 0.91977 0.00002 0.00000 0.00030 0.00030 0.92007 D34 -1.09093 0.00003 0.00000 0.00053 0.00053 -1.09040 D35 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 D36 1.80110 0.00001 0.00000 0.00062 0.00062 1.80172 D37 -1.78926 0.00001 0.00000 0.00003 0.00003 -1.78922 D38 1.78933 -0.00001 0.00000 -0.00005 -0.00005 1.78929 D39 -2.69274 0.00000 0.00000 0.00052 0.00052 -2.69221 D40 0.00009 0.00000 0.00000 -0.00006 -0.00006 0.00003 D41 -1.80105 -0.00002 0.00000 -0.00061 -0.00061 -1.80166 D42 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D43 2.69288 0.00000 0.00000 -0.00062 -0.00062 2.69227 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002218 0.001800 NO RMS Displacement 0.000581 0.001200 YES Predicted change in Energy=-2.166546D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338359 0.702045 -0.243646 2 1 0 -1.910936 1.211211 -1.017593 3 6 0 -0.439707 1.436729 0.508387 4 1 0 -0.391680 2.517161 0.396234 5 1 0 -0.088689 1.068127 1.465440 6 6 0 -1.336714 -0.705162 -0.243607 7 1 0 -1.908093 -1.215708 -1.017530 8 6 0 -0.436354 -1.437706 0.508470 9 1 0 -0.086207 -1.068245 1.465512 10 1 0 -0.385798 -2.518027 0.396360 11 6 0 1.561264 0.694861 -0.271629 12 1 0 2.084438 1.238143 0.510131 13 1 0 1.428784 1.237684 -1.200742 14 6 0 1.562895 -0.691209 -0.271552 15 1 0 1.431716 -1.234449 -1.200606 16 1 0 2.087325 -1.233167 0.510284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089076 0.000000 3 C 1.383072 2.131662 0.000000 4 H 2.144830 2.452050 1.087298 0.000000 5 H 2.148643 3.083262 1.083989 1.826117 0.000000 6 C 1.407208 2.145058 2.440864 3.418458 2.760972 7 H 2.145057 2.426921 3.394113 4.269959 3.832920 8 C 2.440866 3.394116 2.874437 3.956712 2.704785 9 H 2.760984 3.832932 2.704801 3.753906 2.136374 10 H 3.418456 4.269956 3.956710 5.035191 3.753892 11 C 2.899767 3.588767 2.272153 2.753327 2.424682 12 H 3.545578 4.277578 2.531946 2.789269 2.379917 13 H 2.976579 3.344842 2.540078 2.738883 3.072458 14 C 3.218572 4.030295 3.024374 3.815749 2.973236 15 H 3.512705 4.145849 3.682129 4.466458 3.836834 16 H 4.006092 4.929045 3.676173 4.497048 3.308069 6 7 8 9 10 6 C 0.000000 7 H 1.089076 0.000000 8 C 1.383072 2.131660 0.000000 9 H 2.148647 3.083263 1.083989 0.000000 10 H 2.144825 2.452040 1.087298 1.826118 0.000000 11 C 3.218560 4.030271 3.024380 2.973275 3.815745 12 H 4.006100 4.929040 3.676216 3.308154 4.497090 13 H 3.512654 4.145774 3.682100 3.836850 4.466409 14 C 2.899777 3.588779 2.272155 2.424683 2.753321 15 H 2.976608 3.344875 2.540068 3.072442 2.738838 16 H 3.545587 4.277603 2.531955 2.379896 2.789298 11 12 13 14 15 11 C 0.000000 12 H 1.086285 0.000000 13 H 1.084186 1.832204 0.000000 14 C 1.386071 2.146028 2.145229 0.000000 15 H 2.145232 3.076748 2.472135 1.084186 0.000000 16 H 2.146024 2.471312 3.076751 1.086285 1.832204 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322581 -0.703602 -0.290006 2 1 0 1.870101 -1.213461 -1.081430 3 6 0 0.447014 -1.437214 0.489793 4 1 0 0.394249 -2.517593 0.379272 5 1 0 0.126502 -1.068171 1.457322 6 6 0 1.322574 0.703606 -0.290014 7 1 0 1.870084 1.213460 -1.081450 8 6 0 0.447008 1.437223 0.489779 9 1 0 0.126508 1.068203 1.457321 10 1 0 0.394229 2.517598 0.379227 11 6 0 -1.576490 -0.693043 -0.227367 12 1 0 -2.075612 -1.235688 0.570397 13 1 0 -1.473739 -1.236051 -1.160129 14 6 0 -1.576506 0.693028 -0.227338 15 1 0 -1.473791 1.236083 -1.160076 16 1 0 -2.075619 1.235624 0.570466 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3400400 3.4584462 2.2556443 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9832479174 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Exercise 1\POP\productMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000051 0.000010 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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. SCF Done: E(RB3LYP) = -234.543885616 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008952 0.000005297 0.000000207 2 1 -0.000000895 0.000000584 0.000001161 3 6 -0.000004561 -0.000009697 -0.000002759 4 1 0.000008709 -0.000000432 0.000001933 5 1 0.000004050 -0.000002576 -0.000003630 6 6 -0.000009235 -0.000005049 -0.000000036 7 1 -0.000000943 -0.000000553 0.000001179 8 6 -0.000004354 0.000008938 -0.000003353 9 1 0.000003906 0.000002986 -0.000003783 10 1 0.000008657 0.000000349 0.000002583 11 6 0.000007276 -0.000001556 0.000002124 12 1 -0.000005820 0.000004321 0.000000384 13 1 0.000000192 -0.000003427 0.000000657 14 6 0.000007606 0.000001810 0.000002890 15 1 -0.000000397 0.000003554 0.000000581 16 1 -0.000005237 -0.000004550 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009697 RMS 0.000004445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019516 RMS 0.000004812 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03981 0.00190 0.00604 0.01421 0.01465 Eigenvalues --- 0.01780 0.02004 0.02459 0.03140 0.03212 Eigenvalues --- 0.03233 0.03402 0.04144 0.04759 0.05008 Eigenvalues --- 0.05431 0.05513 0.05633 0.05949 0.06358 Eigenvalues --- 0.06394 0.07338 0.07544 0.11804 0.11925 Eigenvalues --- 0.13143 0.15884 0.17471 0.35099 0.35303 Eigenvalues --- 0.35602 0.35970 0.36380 0.36389 0.36636 Eigenvalues --- 0.36892 0.37000 0.37189 0.37361 0.46908 Eigenvalues --- 0.47135 0.50885 Eigenvectors required to have negative eigenvalues: R11 R6 D43 D39 D5 1 0.58271 0.58155 0.18470 -0.18425 0.17252 D20 D2 D23 A17 R14 1 -0.17191 0.12936 -0.12902 -0.11659 -0.11653 RFO step: Lambda0=9.133645229D-12 Lambda=-2.50444778D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013750 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R2 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R3 2.65924 0.00000 0.00000 0.00002 0.00002 2.65926 R4 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R5 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 R6 4.29375 0.00000 0.00000 -0.00008 -0.00008 4.29367 R7 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R8 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R9 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 R10 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R11 4.29375 0.00000 0.00000 -0.00004 -0.00004 4.29371 R12 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R13 2.04882 0.00000 0.00000 0.00000 0.00000 2.04881 R14 2.61929 -0.00001 0.00000 -0.00001 -0.00001 2.61928 R15 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R16 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 A1 2.07107 0.00000 0.00000 0.00004 0.00004 2.07111 A2 2.05800 0.00000 0.00000 0.00004 0.00004 2.05804 A3 2.12989 -0.00001 0.00000 -0.00007 -0.00007 2.12982 A4 2.09492 0.00000 0.00000 0.00009 0.00009 2.09501 A5 2.10580 0.00000 0.00000 -0.00003 -0.00003 2.10576 A6 1.78452 0.00002 0.00000 0.00018 0.00018 1.78470 A7 1.99837 0.00000 0.00000 -0.00004 -0.00004 1.99833 A8 1.82361 -0.00001 0.00000 -0.00012 -0.00012 1.82349 A9 1.47756 -0.00001 0.00000 -0.00013 -0.00013 1.47743 A10 2.05800 0.00000 0.00000 0.00004 0.00004 2.05804 A11 2.12990 -0.00001 0.00000 -0.00007 -0.00007 2.12983 A12 2.07107 0.00000 0.00000 0.00004 0.00004 2.07111 A13 2.10580 0.00000 0.00000 -0.00003 -0.00003 2.10577 A14 2.09492 0.00000 0.00000 0.00009 0.00009 2.09501 A15 1.78453 0.00002 0.00000 0.00017 0.00017 1.78470 A16 1.99837 0.00000 0.00000 -0.00004 -0.00004 1.99833 A17 1.47756 -0.00001 0.00000 -0.00014 -0.00014 1.47741 A18 1.82360 -0.00001 0.00000 -0.00011 -0.00011 1.82349 A19 1.58458 0.00000 0.00000 -0.00013 -0.00013 1.58446 A20 1.59391 0.00000 0.00000 0.00010 0.00010 1.59401 A21 1.90448 0.00000 0.00000 -0.00003 -0.00003 1.90445 A22 2.00996 0.00000 0.00000 -0.00001 -0.00001 2.00994 A23 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A24 2.09539 0.00000 0.00000 -0.00005 -0.00005 2.09534 A25 1.90448 0.00000 0.00000 -0.00003 -0.00003 1.90445 A26 1.59390 0.00000 0.00000 0.00008 0.00008 1.59397 A27 1.58459 0.00000 0.00000 -0.00012 -0.00012 1.58447 A28 2.09540 0.00000 0.00000 -0.00005 -0.00005 2.09535 A29 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A30 2.00996 0.00000 0.00000 -0.00001 -0.00001 2.00995 D1 0.11440 0.00000 0.00000 -0.00011 -0.00011 0.11430 D2 2.80345 0.00000 0.00000 -0.00007 -0.00007 2.80338 D3 -1.89106 0.00000 0.00000 -0.00013 -0.00013 -1.89118 D4 3.01630 0.00000 0.00000 -0.00004 -0.00004 3.01626 D5 -0.57784 0.00000 0.00000 -0.00001 -0.00001 -0.57785 D6 1.01084 0.00000 0.00000 -0.00006 -0.00006 1.01078 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.90362 0.00000 0.00000 0.00007 0.00007 2.90368 D9 -2.90360 0.00000 0.00000 -0.00007 -0.00007 -2.90367 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D11 -2.99719 0.00000 0.00000 -0.00004 -0.00004 -2.99723 D12 1.27552 0.00000 0.00000 -0.00003 -0.00003 1.27549 D13 -0.86365 0.00000 0.00000 -0.00001 -0.00001 -0.86365 D14 1.09033 0.00000 0.00000 -0.00017 -0.00017 1.09016 D15 -0.92015 0.00000 0.00000 -0.00015 -0.00015 -0.92030 D16 -3.05931 -0.00001 0.00000 -0.00013 -0.00013 -3.05945 D17 -0.89853 0.00000 0.00000 -0.00009 -0.00009 -0.89862 D18 -2.90900 0.00000 0.00000 -0.00008 -0.00008 -2.90909 D19 1.23502 0.00000 0.00000 -0.00006 -0.00006 1.23496 D20 0.57785 0.00000 0.00000 0.00000 0.00000 0.57785 D21 -3.01628 0.00000 0.00000 0.00004 0.00004 -3.01624 D22 -1.01083 0.00000 0.00000 0.00007 0.00007 -1.01076 D23 -2.80344 0.00000 0.00000 0.00007 0.00007 -2.80337 D24 -0.11439 0.00000 0.00000 0.00011 0.00011 -0.11428 D25 1.89106 0.00000 0.00000 0.00014 0.00014 1.89120 D26 0.86358 0.00000 0.00000 -0.00002 -0.00002 0.86356 D27 -1.27559 0.00000 0.00000 0.00001 0.00001 -1.27558 D28 2.99712 0.00000 0.00000 0.00002 0.00002 2.99714 D29 -1.23509 0.00000 0.00000 0.00004 0.00004 -1.23506 D30 2.90893 0.00000 0.00000 0.00007 0.00007 2.90899 D31 0.89845 0.00000 0.00000 0.00008 0.00008 0.89853 D32 3.05924 0.00001 0.00000 0.00011 0.00011 3.05935 D33 0.92007 0.00000 0.00000 0.00014 0.00014 0.92022 D34 -1.09040 0.00000 0.00000 0.00015 0.00015 -1.09025 D35 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D36 1.80172 0.00000 0.00000 0.00007 0.00007 1.80179 D37 -1.78922 0.00001 0.00000 0.00014 0.00014 -1.78908 D38 1.78929 -0.00001 0.00000 -0.00012 -0.00012 1.78917 D39 -2.69221 0.00000 0.00000 -0.00007 -0.00007 -2.69228 D40 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D41 -1.80166 0.00000 0.00000 -0.00006 -0.00006 -1.80172 D42 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D43 2.69227 0.00000 0.00000 0.00006 0.00006 2.69233 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000434 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-1.251765D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3831 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4072 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0873 -DE/DX = 0.0 ! ! R5 R(3,5) 1.084 -DE/DX = 0.0 ! ! R6 R(3,11) 2.2722 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0891 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3831 -DE/DX = 0.0 ! ! R9 R(8,9) 1.084 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0873 -DE/DX = 0.0 ! ! R11 R(8,14) 2.2722 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0863 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0842 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3861 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0842 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.6634 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.9146 -DE/DX = 0.0 ! ! A3 A(3,1,6) 122.034 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.0303 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.6533 -DE/DX = 0.0 ! ! A6 A(1,3,11) 102.2455 -DE/DX = 0.0 ! ! A7 A(4,3,5) 114.4979 -DE/DX = 0.0 ! ! A8 A(4,3,11) 104.4854 -DE/DX = 0.0 ! ! A9 A(5,3,11) 84.6578 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9145 -DE/DX = 0.0 ! ! A11 A(1,6,8) 122.0342 -DE/DX = 0.0 ! ! A12 A(7,6,8) 118.6633 -DE/DX = 0.0 ! ! A13 A(6,8,9) 120.6537 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.0299 -DE/DX = 0.0 ! ! A15 A(6,8,14) 102.246 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.498 -DE/DX = 0.0 ! ! A17 A(9,8,14) 84.6577 -DE/DX = 0.0 ! ! A18 A(10,8,14) 104.4849 -DE/DX = 0.0 ! ! A19 A(3,11,12) 90.7899 -DE/DX = 0.0 ! ! A20 A(3,11,13) 91.3242 -DE/DX = 0.0 ! ! A21 A(3,11,14) 109.1184 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.162 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.9684 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.0572 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.1186 -DE/DX = 0.0 ! ! A26 A(8,14,15) 91.3235 -DE/DX = 0.0 ! ! A27 A(8,14,16) 90.7904 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.0574 -DE/DX = 0.0 ! ! A29 A(11,14,16) 119.9681 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.162 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 6.5549 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 160.6258 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -108.3495 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 172.8212 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -33.1078 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 57.9169 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0004 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 166.3649 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -166.3641 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 0.0004 -DE/DX = 0.0 ! ! D11 D(1,3,11,12) -171.7263 -DE/DX = 0.0 ! ! D12 D(1,3,11,13) 73.0818 -DE/DX = 0.0 ! ! D13 D(1,3,11,14) -49.4833 -DE/DX = 0.0 ! ! D14 D(4,3,11,12) 62.4711 -DE/DX = 0.0 ! ! D15 D(4,3,11,13) -52.7208 -DE/DX = 0.0 ! ! D16 D(4,3,11,14) -175.2858 -DE/DX = 0.0 ! ! D17 D(5,3,11,12) -51.4817 -DE/DX = 0.0 ! ! D18 D(5,3,11,13) -166.6736 -DE/DX = 0.0 ! ! D19 D(5,3,11,14) 70.7613 -DE/DX = 0.0 ! ! D20 D(1,6,8,9) 33.1083 -DE/DX = 0.0 ! ! D21 D(1,6,8,10) -172.8204 -DE/DX = 0.0 ! ! D22 D(1,6,8,14) -57.9166 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -160.6253 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -6.554 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 108.3498 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 49.4794 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -73.0857 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 171.7224 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -70.7656 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 166.6693 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 51.4774 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 175.2815 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 52.7164 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -62.4755 -DE/DX = 0.0 ! ! D35 D(3,11,14,8) 0.0021 -DE/DX = 0.0 ! ! D36 D(3,11,14,15) 103.2311 -DE/DX = 0.0 ! ! D37 D(3,11,14,16) -102.515 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) 102.5187 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -154.2524 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0016 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -103.2275 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0015 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 154.2554 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338359 0.702045 -0.243646 2 1 0 -1.910936 1.211211 -1.017593 3 6 0 -0.439707 1.436729 0.508387 4 1 0 -0.391680 2.517161 0.396234 5 1 0 -0.088689 1.068127 1.465440 6 6 0 -1.336714 -0.705162 -0.243607 7 1 0 -1.908093 -1.215708 -1.017530 8 6 0 -0.436354 -1.437706 0.508470 9 1 0 -0.086207 -1.068245 1.465512 10 1 0 -0.385798 -2.518027 0.396360 11 6 0 1.561264 0.694861 -0.271629 12 1 0 2.084438 1.238143 0.510131 13 1 0 1.428784 1.237684 -1.200742 14 6 0 1.562895 -0.691209 -0.271552 15 1 0 1.431716 -1.234449 -1.200606 16 1 0 2.087325 -1.233167 0.510284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089076 0.000000 3 C 1.383072 2.131662 0.000000 4 H 2.144830 2.452050 1.087298 0.000000 5 H 2.148643 3.083262 1.083989 1.826117 0.000000 6 C 1.407208 2.145058 2.440864 3.418458 2.760972 7 H 2.145057 2.426921 3.394113 4.269959 3.832920 8 C 2.440866 3.394116 2.874437 3.956712 2.704785 9 H 2.760984 3.832932 2.704801 3.753906 2.136374 10 H 3.418456 4.269956 3.956710 5.035191 3.753892 11 C 2.899767 3.588767 2.272153 2.753327 2.424682 12 H 3.545578 4.277578 2.531946 2.789269 2.379917 13 H 2.976579 3.344842 2.540078 2.738883 3.072458 14 C 3.218572 4.030295 3.024374 3.815749 2.973236 15 H 3.512705 4.145849 3.682129 4.466458 3.836834 16 H 4.006092 4.929045 3.676173 4.497048 3.308069 6 7 8 9 10 6 C 0.000000 7 H 1.089076 0.000000 8 C 1.383072 2.131660 0.000000 9 H 2.148647 3.083263 1.083989 0.000000 10 H 2.144825 2.452040 1.087298 1.826118 0.000000 11 C 3.218560 4.030271 3.024380 2.973275 3.815745 12 H 4.006100 4.929040 3.676216 3.308154 4.497090 13 H 3.512654 4.145774 3.682100 3.836850 4.466409 14 C 2.899777 3.588779 2.272155 2.424683 2.753321 15 H 2.976608 3.344875 2.540068 3.072442 2.738838 16 H 3.545587 4.277603 2.531955 2.379896 2.789298 11 12 13 14 15 11 C 0.000000 12 H 1.086285 0.000000 13 H 1.084186 1.832204 0.000000 14 C 1.386071 2.146028 2.145229 0.000000 15 H 2.145232 3.076748 2.472135 1.084186 0.000000 16 H 2.146024 2.471312 3.076751 1.086285 1.832204 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322581 -0.703602 -0.290006 2 1 0 1.870101 -1.213461 -1.081430 3 6 0 0.447014 -1.437214 0.489793 4 1 0 0.394249 -2.517593 0.379272 5 1 0 0.126502 -1.068171 1.457322 6 6 0 1.322574 0.703606 -0.290014 7 1 0 1.870084 1.213460 -1.081450 8 6 0 0.447008 1.437223 0.489779 9 1 0 0.126508 1.068203 1.457321 10 1 0 0.394229 2.517598 0.379227 11 6 0 -1.576490 -0.693043 -0.227367 12 1 0 -2.075612 -1.235688 0.570397 13 1 0 -1.473739 -1.236051 -1.160129 14 6 0 -1.576506 0.693028 -0.227338 15 1 0 -1.473791 1.236083 -1.160076 16 1 0 -2.075619 1.235624 0.570466 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3400400 3.4584462 2.2556443 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18531 -10.18529 -10.18097 -10.18038 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73931 -0.71080 -0.61714 Alpha occ. eigenvalues -- -0.57581 -0.51485 -0.48499 -0.45841 -0.42155 Alpha occ. eigenvalues -- -0.40123 -0.39990 -0.36125 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33509 -0.22110 -0.21892 Alpha virt. eigenvalues -- -0.00860 0.01958 0.09611 0.10981 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14674 0.15217 0.17259 0.20353 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25002 0.29347 0.32424 Alpha virt. eigenvalues -- 0.36490 0.43182 0.46604 0.50501 0.52390 Alpha virt. eigenvalues -- 0.55561 0.57712 0.58426 0.61581 0.62705 Alpha virt. eigenvalues -- 0.64308 0.65793 0.67246 0.67542 0.73026 Alpha virt. eigenvalues -- 0.74528 0.82101 0.85457 0.86438 0.86460 Alpha virt. eigenvalues -- 0.86721 0.88481 0.89386 0.93857 0.95406 Alpha virt. eigenvalues -- 0.96127 0.98968 1.00751 1.05971 1.07044 Alpha virt. eigenvalues -- 1.11173 1.16085 1.23220 1.28852 1.38670 Alpha virt. eigenvalues -- 1.39796 1.49552 1.52971 1.60928 1.61228 Alpha virt. eigenvalues -- 1.73961 1.76501 1.82972 1.92168 1.93227 Alpha virt. eigenvalues -- 1.96108 1.97577 1.99286 2.03561 2.05345 Alpha virt. eigenvalues -- 2.09033 2.13053 2.19524 2.19777 2.25200 Alpha virt. eigenvalues -- 2.27781 2.27832 2.43192 2.52853 2.57660 Alpha virt. eigenvalues -- 2.60457 2.60923 2.67120 2.70070 2.87021 Alpha virt. eigenvalues -- 3.05002 4.12015 4.22897 4.27925 4.28743 Alpha virt. eigenvalues -- 4.43253 4.53693 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18531 -10.18529 -10.18097 -10.18038 -10.17570 1 1 C 1S -0.02104 0.02202 -0.00074 0.00027 0.70164 2 2S -0.00076 0.00071 -0.00011 0.00006 0.03471 3 2PX -0.00009 0.00015 0.00010 -0.00006 -0.00018 4 2PY -0.00017 0.00011 0.00000 -0.00001 -0.00020 5 2PZ 0.00015 -0.00019 0.00003 0.00001 -0.00003 6 3S -0.00523 0.00292 0.00008 0.00085 -0.00758 7 3PX 0.00220 -0.00097 0.00010 -0.00054 0.00072 8 3PY 0.00066 -0.00067 -0.00010 0.00013 0.00085 9 3PZ -0.00202 0.00085 -0.00019 0.00043 -0.00032 10 4XX 0.00031 -0.00034 -0.00007 0.00004 -0.00675 11 4YY 0.00042 -0.00032 -0.00005 0.00006 -0.00677 12 4ZZ 0.00033 -0.00037 -0.00009 0.00004 -0.00670 13 4XY 0.00007 -0.00009 0.00001 0.00001 0.00004 14 4XZ -0.00008 0.00004 0.00002 0.00000 -0.00011 15 4YZ -0.00009 0.00008 -0.00005 0.00005 -0.00001 16 2 H 1S 0.00002 -0.00009 0.00002 0.00001 -0.00028 17 2S -0.00038 0.00023 -0.00022 0.00024 0.00143 18 3 C 1S -0.70173 0.70187 -0.00015 0.00018 -0.02228 19 2S -0.03552 0.03497 -0.00042 0.00065 -0.00140 20 2PX 0.00024 -0.00010 0.00003 0.00000 -0.00021 21 2PY -0.00024 0.00000 -0.00007 0.00006 -0.00012 22 2PZ 0.00001 -0.00006 0.00002 0.00002 0.00014 23 3S 0.01448 -0.01070 0.00173 -0.00309 0.00303 24 3PX -0.00018 0.00004 -0.00078 0.00083 0.00093 25 3PY 0.00250 -0.00038 0.00063 -0.00113 0.00076 26 3PZ -0.00058 0.00053 -0.00021 0.00040 -0.00067 27 4XX 0.00638 -0.00661 0.00001 -0.00001 0.00005 28 4YY 0.00619 -0.00641 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-0.00001 109 16 H 1S -0.00029 -0.00077 0.00124 0.00090 0.00182 110 2S 0.00051 -0.00108 0.00099 0.00017 0.00031 106 107 108 109 110 106 4YZ 0.00153 107 15 H 1S 0.00326 0.21341 108 2S 0.00069 0.10436 0.13119 109 16 H 1S 0.00240 -0.00052 -0.00814 0.21374 110 2S 0.00057 -0.00845 -0.02525 0.10797 0.14098 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.70935 3 2PX 0.64241 4 2PY 0.75039 5 2PZ 0.67937 6 3S 0.49130 7 3PX 0.32132 8 3PY 0.19553 9 3PZ 0.29024 10 4XX -0.01238 11 4YY 0.00187 12 4ZZ -0.00540 13 4XY 0.00867 14 4XZ 0.00528 15 4YZ 0.00989 16 2 H 1S 0.53357 17 2S 0.34595 18 3 C 1S 1.99218 19 2S 0.70172 20 2PX 0.60046 21 2PY 0.73022 22 2PZ 0.69996 23 3S 0.62304 24 3PX 0.37682 25 3PY 0.28780 26 3PZ 0.31367 27 4XX -0.01613 28 4YY 0.01096 29 4ZZ 0.00287 30 4XY 0.00384 31 4XZ 0.00452 32 4YZ 0.00496 33 4 H 1S 0.53023 34 2S 0.32949 35 5 H 1S 0.53077 36 2S 0.31341 37 6 C 1S 1.99185 38 2S 0.70935 39 2PX 0.64241 40 2PY 0.75039 41 2PZ 0.67937 42 3S 0.49130 43 3PX 0.32132 44 3PY 0.19553 45 3PZ 0.29023 46 4XX -0.01238 47 4YY 0.00187 48 4ZZ -0.00540 49 4XY 0.00867 50 4XZ 0.00528 51 4YZ 0.00989 52 7 H 1S 0.53357 53 2S 0.34595 54 8 C 1S 1.99218 55 2S 0.70172 56 2PX 0.60046 57 2PY 0.73022 58 2PZ 0.69996 59 3S 0.62304 60 3PX 0.37682 61 3PY 0.28780 62 3PZ 0.31366 63 4XX -0.01613 64 4YY 0.01096 65 4ZZ 0.00287 66 4XY 0.00384 67 4XZ 0.00452 68 4YZ 0.00496 69 9 H 1S 0.53077 70 2S 0.31341 71 10 H 1S 0.53023 72 2S 0.32949 73 11 C 1S 1.99209 74 2S 0.69808 75 2PX 0.57339 76 2PY 0.74476 77 2PZ 0.71319 78 3S 0.60741 79 3PX 0.41474 80 3PY 0.22770 81 3PZ 0.31604 82 4XX -0.02015 83 4YY 0.00176 84 4ZZ 0.00727 85 4XY 0.00611 86 4XZ 0.00290 87 4YZ 0.01224 88 12 H 1S 0.52921 89 2S 0.32549 90 13 H 1S 0.52903 91 2S 0.31873 92 14 C 1S 1.99209 93 2S 0.69808 94 2PX 0.57339 95 2PY 0.74476 96 2PZ 0.71319 97 3S 0.60741 98 3PX 0.41474 99 3PY 0.22770 100 3PZ 0.31604 101 4XX -0.02015 102 4YY 0.00176 103 4ZZ 0.00727 104 4XY 0.00611 105 4XZ 0.00290 106 4YZ 0.01224 107 15 H 1S 0.52903 108 2S 0.31873 109 16 H 1S 0.52921 110 2S 0.32549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789080 0.369500 0.564508 -0.026899 -0.029618 0.546476 2 H 0.369500 0.617449 -0.059617 -0.007310 0.005452 -0.045290 3 C 0.564508 -0.059617 5.097540 0.362287 0.370661 -0.043039 4 H -0.026899 -0.007310 0.362287 0.573309 -0.043161 0.005466 5 H -0.029618 0.005452 0.370661 -0.043161 0.564549 -0.013396 6 C 0.546476 -0.045290 -0.043039 0.005466 -0.013396 4.789081 7 H -0.045290 -0.008003 0.006653 -0.000159 -0.000012 0.369500 8 C -0.043039 0.006653 -0.030612 0.000390 0.005838 0.564508 9 H -0.013395 -0.000012 0.005838 -0.000092 0.005138 -0.029618 10 H 0.005466 -0.000159 0.000390 -0.000007 -0.000092 -0.026899 11 C -0.013624 0.000600 0.090642 -0.004596 -0.013431 -0.022235 12 H 0.000309 -0.000044 -0.008624 0.000387 -0.002766 0.000524 13 H -0.002515 0.000400 -0.007011 -0.000779 0.000918 0.000448 14 C -0.022234 -0.000100 -0.014198 0.000937 -0.006334 -0.013624 15 H 0.000448 -0.000006 0.000601 -0.000023 -0.000001 -0.002515 16 H 0.000524 0.000006 0.000868 -0.000025 0.000433 0.000309 7 8 9 10 11 12 1 C -0.045290 -0.043039 -0.013395 0.005466 -0.013624 0.000309 2 H -0.008003 0.006653 -0.000012 -0.000159 0.000600 -0.000044 3 C 0.006653 -0.030612 0.005838 0.000390 0.090642 -0.008624 4 H -0.000159 0.000390 -0.000092 -0.000007 -0.004596 0.000387 5 H -0.000012 0.005838 0.005138 -0.000092 -0.013431 -0.002766 6 C 0.369500 0.564508 -0.029618 -0.026899 -0.022235 0.000524 7 H 0.617449 -0.059617 0.005452 -0.007310 -0.000100 0.000006 8 C -0.059617 5.097541 0.370661 0.362287 -0.014198 0.000868 9 H 0.005452 0.370661 0.564548 -0.043161 -0.006334 0.000433 10 H -0.007310 0.362287 -0.043161 0.573309 0.000937 -0.000025 11 C -0.000100 -0.014198 -0.006334 0.000937 5.023115 0.376815 12 H 0.000006 0.000868 0.000433 -0.000025 0.376815 0.570650 13 H -0.000006 0.000601 -0.000001 -0.000023 0.382184 -0.042359 14 C 0.000600 0.090641 -0.013430 -0.004596 0.570246 -0.038184 15 H 0.000400 -0.007011 0.000917 -0.000779 -0.034304 0.004827 16 H -0.000044 -0.008624 -0.002766 0.000387 -0.038185 -0.008125 13 14 15 16 1 C -0.002515 -0.022234 0.000448 0.000524 2 H 0.000400 -0.000100 -0.000006 0.000006 3 C -0.007011 -0.014198 0.000601 0.000868 4 H -0.000779 0.000937 -0.000023 -0.000025 5 H 0.000918 -0.006334 -0.000001 0.000433 6 C 0.000448 -0.013624 -0.002515 0.000309 7 H -0.000006 0.000600 0.000400 -0.000044 8 C 0.000601 0.090641 -0.007011 -0.008624 9 H -0.000001 -0.013430 0.000917 -0.002766 10 H -0.000023 -0.004596 -0.000779 0.000387 11 C 0.382184 0.570246 -0.034304 -0.038185 12 H -0.042359 -0.038184 0.004827 -0.008125 13 H 0.553319 -0.034304 -0.007933 0.004828 14 C -0.034304 5.023116 0.382185 0.376815 15 H -0.007933 0.382185 0.553318 -0.042359 16 H 0.004828 0.376815 -0.042359 0.570652 Mulliken charges: 1 1 C -0.079697 2 H 0.120480 3 C -0.336886 4 H 0.140275 5 H 0.155821 6 C -0.079696 7 H 0.120480 8 C -0.336887 9 H 0.155821 10 H 0.140275 11 C -0.297534 12 H 0.145309 13 H 0.152234 14 C -0.297535 15 H 0.152235 16 H 0.145307 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040784 3 C -0.040791 6 C 0.040784 8 C -0.040791 11 C 0.000008 14 C 0.000006 Electronic spatial extent (au): = 615.1457 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3943 Y= 0.0000 Z= 0.0066 Tot= 0.3944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6397 YY= -35.6271 ZZ= -36.6987 XY= 0.0000 XZ= -2.5886 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9845 YY= 2.0281 ZZ= 0.9564 XY= 0.0000 XZ= -2.5886 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6318 YYY= -0.0001 ZZZ= 0.1695 XYY= -1.1116 XXY= -0.0001 XXZ= -1.8787 XZZ= -1.1864 YZZ= 0.0001 YYZ= -1.1639 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1261 YYYY= -313.5801 ZZZZ= -102.6196 XXXY= 0.0000 XXXZ= -16.8038 YYYX= -0.0002 YYYZ= -0.0006 ZZZX= -2.7291 ZZZY= 0.0002 XXYY= -122.2787 XXZZ= -82.8068 YYZZ= -71.9662 XXYZ= -0.0001 YYXZ= -4.1389 ZZXY= -0.0001 N-N= 2.239832479174D+02 E-N=-9.900908096478D+02 KE= 2.321593952983D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185307 15.884895 2 O -10.185294 15.882251 3 O -10.180973 15.878643 4 O -10.180382 15.889376 5 O -10.175700 15.876229 6 O -10.175197 15.885938 7 O -0.800264 1.459453 8 O -0.739312 1.504168 9 O -0.710801 1.510877 10 O -0.617144 1.380732 11 O -0.575811 1.289971 12 O -0.514845 1.306495 13 O -0.484993 0.939420 14 O -0.458414 0.945739 15 O -0.421554 1.228832 16 O -0.401228 1.247941 17 O -0.399904 1.130149 18 O -0.361254 1.135903 19 O -0.350040 1.226348 20 O -0.337462 1.174032 21 O -0.335089 0.968367 22 O -0.221105 1.137819 23 O -0.218921 1.196120 24 V -0.008602 1.398182 25 V 0.019584 1.404218 26 V 0.096113 0.931843 27 V 0.109806 0.882093 28 V 0.125102 1.613570 29 V 0.143897 0.879597 30 V 0.146745 1.063226 31 V 0.152167 0.997871 32 V 0.172589 1.036924 33 V 0.203534 1.222061 34 V 0.205530 0.992448 35 V 0.239714 1.091913 36 V 0.250016 1.128418 37 V 0.293467 1.369465 38 V 0.324236 1.238538 39 V 0.364901 1.499045 40 V 0.431819 1.411322 41 V 0.466038 1.532489 42 V 0.505008 1.574751 43 V 0.523900 1.618743 44 V 0.555611 1.879862 45 V 0.577123 1.939557 46 V 0.584256 1.751120 47 V 0.615809 1.783522 48 V 0.627046 2.388069 49 V 0.643079 2.068222 50 V 0.657927 2.211942 51 V 0.672460 1.947962 52 V 0.675424 2.385038 53 V 0.730264 2.462843 54 V 0.745279 2.539882 55 V 0.821012 2.570331 56 V 0.854567 2.813898 57 V 0.864381 2.532458 58 V 0.864605 2.888849 59 V 0.867206 2.865641 60 V 0.884810 2.849890 61 V 0.893858 2.572627 62 V 0.938568 2.742363 63 V 0.954065 2.625988 64 V 0.961269 2.620716 65 V 0.989676 2.655349 66 V 1.007515 2.267280 67 V 1.059711 2.315859 68 V 1.070440 2.305362 69 V 1.111728 2.483517 70 V 1.160853 2.262659 71 V 1.232201 2.332393 72 V 1.288517 2.253039 73 V 1.386703 2.461813 74 V 1.397956 2.553845 75 V 1.495522 2.678766 76 V 1.529708 2.643649 77 V 1.609278 2.800346 78 V 1.612277 2.739859 79 V 1.739608 2.933865 80 V 1.765007 2.937619 81 V 1.829716 3.011940 82 V 1.921685 3.075446 83 V 1.932273 3.255102 84 V 1.961078 3.111340 85 V 1.975767 3.274096 86 V 1.992857 3.313085 87 V 2.035614 3.415016 88 V 2.053451 3.288610 89 V 2.090326 3.447419 90 V 2.130531 3.536844 91 V 2.195238 3.547523 92 V 2.197774 3.484849 93 V 2.252003 3.599257 94 V 2.277814 3.511746 95 V 2.278320 3.519844 96 V 2.431923 3.691525 97 V 2.528527 4.114955 98 V 2.576604 4.024253 99 V 2.604569 4.395005 100 V 2.609234 3.964822 101 V 2.671198 4.158392 102 V 2.700699 4.543460 103 V 2.870209 4.727181 104 V 3.050020 4.809411 105 V 4.120154 10.153626 106 V 4.228970 10.370549 107 V 4.279249 10.129170 108 V 4.287425 10.294642 109 V 4.432526 10.396476 110 V 4.536930 10.242776 Total kinetic energy from orbitals= 2.321593952983D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FTS|RB3LYP|6-31G(d)|C6H10|DZ1814|28-Feb -2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivi ty integral=grid=ultrafine pop=full gfprint||productMOs||0,1|C,-1.3383 589792,0.7020450992,-0.2436460631|H,-1.9109355992,1.211211325,-1.01759 25238|C,-0.4397072007,1.4367293856,0.5083865313|H,-0.3916798129,2.5171 611038,0.3962341094|H,-0.088689014,1.0681273703,1.4654401347|C,-1.3367 138502,-0.7051622797,-0.2436070934|H,-1.9080931211,-1.215707611,-1.017 5300421|C,-0.4363543294,-1.4377059504,0.5084703817|H,-0.0862073009,-1. 0682454401,1.4655120605|H,-0.3857984677,-2.5180266755,0.3963600369|C,1 .5612641818,0.6948608817,-0.2716285392|H,2.0844382092,1.2381428798,0.5 101308412|H,1.4287836714,1.2376840807,-1.2007422283|C,1.5628945006,-0. 691208831,-0.2715521099|H,1.4317157898,-1.2344488708,-1.2006064819|H,2 .0873253225,-1.2331674675,0.5102839861||Version=EM64W-G09RevD.01|State =1-A|HF=-234.5438856|RMSD=3.050e-009|RMSF=4.445e-006|Dipole=0.1551464, 0.0001828,-0.0022537|Quadrupole=-2.0958229,1.5078082,0.5880148,-0.0041 521,2.0123331,0.0023434|PG=C01 [X(C6H10)]||@ YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859 Job cpu time: 0 days 0 hours 4 minutes 43.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 28 15:32:23 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Exercise 1\POP\productMOs.chk" ---------- productMOs ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3383589792,0.7020450992,-0.2436460631 H,0,-1.9109355992,1.211211325,-1.0175925238 C,0,-0.4397072007,1.4367293856,0.5083865313 H,0,-0.3916798129,2.5171611038,0.3962341094 H,0,-0.088689014,1.0681273703,1.4654401347 C,0,-1.3367138502,-0.7051622797,-0.2436070934 H,0,-1.9080931211,-1.215707611,-1.0175300421 C,0,-0.4363543294,-1.4377059504,0.5084703817 H,0,-0.0862073009,-1.0682454401,1.4655120605 H,0,-0.3857984677,-2.5180266755,0.3963600369 C,0,1.5612641818,0.6948608817,-0.2716285392 H,0,2.0844382092,1.2381428798,0.5101308412 H,0,1.4287836714,1.2376840807,-1.2007422283 C,0,1.5628945006,-0.691208831,-0.2715521099 H,0,1.4317157898,-1.2344488708,-1.2006064819 H,0,2.0873253225,-1.2331674675,0.5102839861 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3831 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4072 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0873 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.084 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.2722 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3831 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.084 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0873 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.2722 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0863 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0842 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3861 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0842 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0863 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.6634 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.9146 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 122.034 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.0303 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.6533 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 102.2455 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 114.4979 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 104.4854 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 84.6578 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 117.9145 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 122.0342 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 118.6633 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 120.6537 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.0299 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 102.246 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 114.498 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 84.6577 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 104.4849 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 90.7899 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 91.3242 calculate D2E/DX2 analytically ! ! A21 A(3,11,14) 109.1184 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.162 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 119.9684 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.0572 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.1186 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 91.3235 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 90.7904 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.0574 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 119.9681 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.162 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 6.5549 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 160.6258 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -108.3495 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 172.8212 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -33.1078 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 57.9169 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.0004 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 166.3649 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) -166.3641 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) 0.0004 calculate D2E/DX2 analytically ! ! D11 D(1,3,11,12) -171.7263 calculate D2E/DX2 analytically ! ! D12 D(1,3,11,13) 73.0818 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,14) -49.4833 calculate D2E/DX2 analytically ! ! D14 D(4,3,11,12) 62.4711 calculate D2E/DX2 analytically ! ! D15 D(4,3,11,13) -52.7208 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,14) -175.2858 calculate D2E/DX2 analytically ! ! D17 D(5,3,11,12) -51.4817 calculate D2E/DX2 analytically ! ! D18 D(5,3,11,13) -166.6736 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,14) 70.7613 calculate D2E/DX2 analytically ! ! D20 D(1,6,8,9) 33.1083 calculate D2E/DX2 analytically ! ! D21 D(1,6,8,10) -172.8204 calculate D2E/DX2 analytically ! ! D22 D(1,6,8,14) -57.9166 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -160.6253 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -6.554 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 108.3498 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 49.4794 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -73.0857 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 171.7224 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -70.7656 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) 166.6693 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 51.4774 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 175.2815 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) 52.7164 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -62.4755 calculate D2E/DX2 analytically ! ! D35 D(3,11,14,8) 0.0021 calculate D2E/DX2 analytically ! ! D36 D(3,11,14,15) 103.2311 calculate D2E/DX2 analytically ! ! D37 D(3,11,14,16) -102.515 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) 102.5187 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -154.2524 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0016 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) -103.2275 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0015 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 154.2554 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338359 0.702045 -0.243646 2 1 0 -1.910936 1.211211 -1.017593 3 6 0 -0.439707 1.436729 0.508387 4 1 0 -0.391680 2.517161 0.396234 5 1 0 -0.088689 1.068127 1.465440 6 6 0 -1.336714 -0.705162 -0.243607 7 1 0 -1.908093 -1.215708 -1.017530 8 6 0 -0.436354 -1.437706 0.508470 9 1 0 -0.086207 -1.068245 1.465512 10 1 0 -0.385798 -2.518027 0.396360 11 6 0 1.561264 0.694861 -0.271629 12 1 0 2.084438 1.238143 0.510131 13 1 0 1.428784 1.237684 -1.200742 14 6 0 1.562895 -0.691209 -0.271552 15 1 0 1.431716 -1.234449 -1.200606 16 1 0 2.087325 -1.233167 0.510284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089076 0.000000 3 C 1.383072 2.131662 0.000000 4 H 2.144830 2.452050 1.087298 0.000000 5 H 2.148643 3.083262 1.083989 1.826117 0.000000 6 C 1.407208 2.145058 2.440864 3.418458 2.760972 7 H 2.145057 2.426921 3.394113 4.269959 3.832920 8 C 2.440866 3.394116 2.874437 3.956712 2.704785 9 H 2.760984 3.832932 2.704801 3.753906 2.136374 10 H 3.418456 4.269956 3.956710 5.035191 3.753892 11 C 2.899767 3.588767 2.272153 2.753327 2.424682 12 H 3.545578 4.277578 2.531946 2.789269 2.379917 13 H 2.976579 3.344842 2.540078 2.738883 3.072458 14 C 3.218572 4.030295 3.024374 3.815749 2.973236 15 H 3.512705 4.145849 3.682129 4.466458 3.836834 16 H 4.006092 4.929045 3.676173 4.497048 3.308069 6 7 8 9 10 6 C 0.000000 7 H 1.089076 0.000000 8 C 1.383072 2.131660 0.000000 9 H 2.148647 3.083263 1.083989 0.000000 10 H 2.144825 2.452040 1.087298 1.826118 0.000000 11 C 3.218560 4.030271 3.024380 2.973275 3.815745 12 H 4.006100 4.929040 3.676216 3.308154 4.497090 13 H 3.512654 4.145774 3.682100 3.836850 4.466409 14 C 2.899777 3.588779 2.272155 2.424683 2.753321 15 H 2.976608 3.344875 2.540068 3.072442 2.738838 16 H 3.545587 4.277603 2.531955 2.379896 2.789298 11 12 13 14 15 11 C 0.000000 12 H 1.086285 0.000000 13 H 1.084186 1.832204 0.000000 14 C 1.386071 2.146028 2.145229 0.000000 15 H 2.145232 3.076748 2.472135 1.084186 0.000000 16 H 2.146024 2.471312 3.076751 1.086285 1.832204 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322581 -0.703602 -0.290006 2 1 0 1.870101 -1.213461 -1.081430 3 6 0 0.447014 -1.437214 0.489793 4 1 0 0.394249 -2.517593 0.379272 5 1 0 0.126502 -1.068171 1.457322 6 6 0 1.322574 0.703606 -0.290014 7 1 0 1.870084 1.213460 -1.081450 8 6 0 0.447008 1.437223 0.489779 9 1 0 0.126508 1.068203 1.457321 10 1 0 0.394229 2.517598 0.379227 11 6 0 -1.576490 -0.693043 -0.227367 12 1 0 -2.075612 -1.235688 0.570397 13 1 0 -1.473739 -1.236051 -1.160129 14 6 0 -1.576506 0.693028 -0.227338 15 1 0 -1.473791 1.236083 -1.160076 16 1 0 -2.075619 1.235624 0.570466 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3400400 3.4584462 2.2556443 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.499315970692 -1.329615115552 -0.548031096937 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 2.499315970692 -1.329615115552 -0.548031096937 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 2.499315970692 -1.329615115552 -0.548031096937 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.499315970692 -1.329615115552 -0.548031096937 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 3.533979292063 -2.293108764629 -2.043606795945 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 3.533979292063 -2.293108764629 -2.043606795945 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 0.844734214682 -2.715940639617 0.925573867382 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 0.844734214682 -2.715940639617 0.925573867382 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 0.844734214682 -2.715940639617 0.925573867382 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 0.844734214682 -2.715940639617 0.925573867382 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.745023417533 -4.757560841761 0.716719727997 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 0.745023417533 -4.757560841761 0.716719727997 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 0.239054604335 -2.018550394958 2.753938557663 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 0.239054604335 -2.018550394958 2.753938557663 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 2.499302870849 1.329623260865 -0.548047502928 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 16 SP 3 bf 38 - 41 2.499302870849 1.329623260865 -0.548047502928 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 17 SP 1 bf 42 - 45 2.499302870849 1.329623260865 -0.548047502928 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 2.499302870849 1.329623260865 -0.548047502928 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 3.533946540008 2.293106517943 -2.043643709270 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 3.533946540008 2.293106517943 -2.043643709270 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 0.844721977651 2.715958629691 0.925547934685 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 C8 Shell 22 SP 3 bf 55 - 58 0.844721977651 2.715958629691 0.925547934685 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 C8 Shell 23 SP 1 bf 59 - 62 0.844721977651 2.715958629691 0.925547934685 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 0.844721977651 2.715958629691 0.925547934685 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 0.239065434292 2.018611860545 2.753936821347 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 0.239065434292 2.018611860545 2.753936821347 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 0.744985493082 4.757571582315 0.716635199619 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 0.744985493082 4.757571582315 0.716635199619 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 -2.979134714005 -1.309660715933 -0.429661995086 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 30 SP 3 bf 74 - 77 -2.979134714005 -1.309660715933 -0.429661995086 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 31 SP 1 bf 78 - 81 -2.979134714005 -1.309660715933 -0.429661995086 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 -2.979134714005 -1.309660715933 -0.429661995086 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -3.922337406486 -2.335112827476 1.077893512110 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -3.922337406486 -2.335112827476 1.077893512110 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 -2.784962446416 -2.335798419244 -2.192325808870 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 -2.784962446416 -2.335798419244 -2.192325808870 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 37 S 6 bf 92 - 92 -2.979164072000 1.309633257343 -0.429605710473 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 C14 Shell 38 SP 3 bf 93 - 96 -2.979164072000 1.309633257343 -0.429605710473 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 C14 Shell 39 SP 1 bf 97 - 100 -2.979164072000 1.309633257343 -0.429605710473 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 40 D 1 bf 101 - 106 -2.979164072000 1.309633257343 -0.429605710473 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 -2.785060840657 2.335859114007 -2.192225059845 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 -2.785060840657 2.335859114007 -2.192225059845 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 -3.922351574974 2.334990112478 1.078024575339 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 -3.922351574974 2.334990112478 1.078024575339 0.1612777588D+00 0.1000000000D+01 There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9832479174 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Exercise 1\POP\productMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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. SCF Done: E(RB3LYP) = -234.543885616 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.05D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.86D-02 6.86D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.91D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.43D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.84D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 260 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 Bohr**3. 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18531 -10.18529 -10.18097 -10.18038 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73931 -0.71080 -0.61714 Alpha occ. eigenvalues -- -0.57581 -0.51485 -0.48499 -0.45841 -0.42155 Alpha occ. eigenvalues -- -0.40123 -0.39990 -0.36125 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33509 -0.22110 -0.21892 Alpha virt. eigenvalues -- -0.00860 0.01958 0.09611 0.10981 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14674 0.15217 0.17259 0.20353 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25002 0.29347 0.32424 Alpha virt. eigenvalues -- 0.36490 0.43182 0.46604 0.50501 0.52390 Alpha virt. eigenvalues -- 0.55561 0.57712 0.58426 0.61581 0.62705 Alpha virt. eigenvalues -- 0.64308 0.65793 0.67246 0.67542 0.73026 Alpha virt. eigenvalues -- 0.74528 0.82101 0.85457 0.86438 0.86460 Alpha virt. eigenvalues -- 0.86721 0.88481 0.89386 0.93857 0.95406 Alpha virt. eigenvalues -- 0.96127 0.98968 1.00751 1.05971 1.07044 Alpha virt. eigenvalues -- 1.11173 1.16085 1.23220 1.28852 1.38670 Alpha virt. eigenvalues -- 1.39796 1.49552 1.52971 1.60928 1.61228 Alpha virt. eigenvalues -- 1.73961 1.76501 1.82972 1.92168 1.93227 Alpha virt. eigenvalues -- 1.96108 1.97577 1.99286 2.03561 2.05345 Alpha virt. eigenvalues -- 2.09033 2.13053 2.19524 2.19777 2.25200 Alpha virt. eigenvalues -- 2.27781 2.27832 2.43192 2.52853 2.57660 Alpha virt. eigenvalues -- 2.60457 2.60923 2.67120 2.70070 2.87021 Alpha virt. eigenvalues -- 3.05002 4.12015 4.22897 4.27925 4.28743 Alpha virt. eigenvalues -- 4.43253 4.53693 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18531 -10.18529 -10.18097 -10.18038 -10.17570 1 1 C 1S 0.02114 0.02193 -0.00074 0.00027 0.70167 2 2S 0.00076 0.00071 -0.00011 0.00006 0.03471 3 2PX 0.00009 0.00015 0.00010 -0.00006 -0.00018 4 2PY 0.00017 0.00010 0.00000 -0.00001 -0.00020 5 2PZ -0.00015 -0.00019 0.00003 0.00001 -0.00003 6 3S 0.00524 0.00289 0.00008 0.00085 -0.00758 7 3PX -0.00220 -0.00096 0.00010 -0.00054 0.00072 8 3PY -0.00067 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-0.00001 109 16 H 1S -0.00029 -0.00077 0.00124 0.00090 0.00182 110 2S 0.00051 -0.00108 0.00099 0.00017 0.00031 106 107 108 109 110 106 4YZ 0.00153 107 15 H 1S 0.00326 0.21341 108 2S 0.00069 0.10436 0.13119 109 16 H 1S 0.00240 -0.00052 -0.00814 0.21374 110 2S 0.00057 -0.00845 -0.02525 0.10797 0.14098 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.70935 3 2PX 0.64241 4 2PY 0.75039 5 2PZ 0.67937 6 3S 0.49130 7 3PX 0.32132 8 3PY 0.19553 9 3PZ 0.29024 10 4XX -0.01238 11 4YY 0.00187 12 4ZZ -0.00540 13 4XY 0.00867 14 4XZ 0.00528 15 4YZ 0.00989 16 2 H 1S 0.53357 17 2S 0.34595 18 3 C 1S 1.99218 19 2S 0.70172 20 2PX 0.60046 21 2PY 0.73022 22 2PZ 0.69996 23 3S 0.62304 24 3PX 0.37682 25 3PY 0.28780 26 3PZ 0.31367 27 4XX -0.01613 28 4YY 0.01096 29 4ZZ 0.00287 30 4XY 0.00384 31 4XZ 0.00452 32 4YZ 0.00496 33 4 H 1S 0.53023 34 2S 0.32949 35 5 H 1S 0.53077 36 2S 0.31341 37 6 C 1S 1.99185 38 2S 0.70935 39 2PX 0.64241 40 2PY 0.75039 41 2PZ 0.67937 42 3S 0.49130 43 3PX 0.32132 44 3PY 0.19553 45 3PZ 0.29023 46 4XX -0.01238 47 4YY 0.00187 48 4ZZ -0.00540 49 4XY 0.00867 50 4XZ 0.00528 51 4YZ 0.00989 52 7 H 1S 0.53357 53 2S 0.34595 54 8 C 1S 1.99218 55 2S 0.70172 56 2PX 0.60046 57 2PY 0.73022 58 2PZ 0.69996 59 3S 0.62304 60 3PX 0.37682 61 3PY 0.28780 62 3PZ 0.31366 63 4XX -0.01613 64 4YY 0.01096 65 4ZZ 0.00287 66 4XY 0.00384 67 4XZ 0.00452 68 4YZ 0.00496 69 9 H 1S 0.53077 70 2S 0.31341 71 10 H 1S 0.53023 72 2S 0.32949 73 11 C 1S 1.99209 74 2S 0.69808 75 2PX 0.57339 76 2PY 0.74476 77 2PZ 0.71319 78 3S 0.60741 79 3PX 0.41474 80 3PY 0.22770 81 3PZ 0.31604 82 4XX -0.02015 83 4YY 0.00176 84 4ZZ 0.00727 85 4XY 0.00611 86 4XZ 0.00290 87 4YZ 0.01224 88 12 H 1S 0.52921 89 2S 0.32549 90 13 H 1S 0.52903 91 2S 0.31873 92 14 C 1S 1.99209 93 2S 0.69808 94 2PX 0.57339 95 2PY 0.74476 96 2PZ 0.71319 97 3S 0.60741 98 3PX 0.41474 99 3PY 0.22770 100 3PZ 0.31604 101 4XX -0.02015 102 4YY 0.00176 103 4ZZ 0.00727 104 4XY 0.00611 105 4XZ 0.00290 106 4YZ 0.01224 107 15 H 1S 0.52903 108 2S 0.31873 109 16 H 1S 0.52921 110 2S 0.32549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789080 0.369500 0.564508 -0.026899 -0.029618 0.546476 2 H 0.369500 0.617449 -0.059617 -0.007310 0.005452 -0.045290 3 C 0.564508 -0.059617 5.097541 0.362287 0.370661 -0.043039 4 H -0.026899 -0.007310 0.362287 0.573309 -0.043161 0.005466 5 H -0.029618 0.005452 0.370661 -0.043161 0.564549 -0.013396 6 C 0.546476 -0.045290 -0.043039 0.005466 -0.013396 4.789081 7 H -0.045290 -0.008003 0.006653 -0.000159 -0.000012 0.369500 8 C -0.043039 0.006653 -0.030612 0.000390 0.005838 0.564508 9 H -0.013395 -0.000012 0.005838 -0.000092 0.005138 -0.029618 10 H 0.005466 -0.000159 0.000390 -0.000007 -0.000092 -0.026899 11 C -0.013624 0.000600 0.090642 -0.004596 -0.013431 -0.022235 12 H 0.000309 -0.000044 -0.008624 0.000387 -0.002766 0.000524 13 H -0.002515 0.000400 -0.007011 -0.000779 0.000918 0.000448 14 C -0.022234 -0.000100 -0.014198 0.000937 -0.006334 -0.013624 15 H 0.000448 -0.000006 0.000601 -0.000023 -0.000001 -0.002515 16 H 0.000524 0.000006 0.000868 -0.000025 0.000433 0.000309 7 8 9 10 11 12 1 C -0.045290 -0.043039 -0.013395 0.005466 -0.013624 0.000309 2 H -0.008003 0.006653 -0.000012 -0.000159 0.000600 -0.000044 3 C 0.006653 -0.030612 0.005838 0.000390 0.090642 -0.008624 4 H -0.000159 0.000390 -0.000092 -0.000007 -0.004596 0.000387 5 H -0.000012 0.005838 0.005138 -0.000092 -0.013431 -0.002766 6 C 0.369500 0.564508 -0.029618 -0.026899 -0.022235 0.000524 7 H 0.617450 -0.059617 0.005452 -0.007310 -0.000100 0.000006 8 C -0.059617 5.097541 0.370661 0.362287 -0.014198 0.000868 9 H 0.005452 0.370661 0.564548 -0.043161 -0.006334 0.000433 10 H -0.007310 0.362287 -0.043161 0.573309 0.000937 -0.000025 11 C -0.000100 -0.014198 -0.006334 0.000937 5.023115 0.376815 12 H 0.000006 0.000868 0.000433 -0.000025 0.376815 0.570650 13 H -0.000006 0.000601 -0.000001 -0.000023 0.382184 -0.042359 14 C 0.000600 0.090641 -0.013430 -0.004596 0.570246 -0.038184 15 H 0.000400 -0.007011 0.000917 -0.000779 -0.034304 0.004827 16 H -0.000044 -0.008624 -0.002766 0.000387 -0.038185 -0.008125 13 14 15 16 1 C -0.002515 -0.022234 0.000448 0.000524 2 H 0.000400 -0.000100 -0.000006 0.000006 3 C -0.007011 -0.014198 0.000601 0.000868 4 H -0.000779 0.000937 -0.000023 -0.000025 5 H 0.000918 -0.006334 -0.000001 0.000433 6 C 0.000448 -0.013624 -0.002515 0.000309 7 H -0.000006 0.000600 0.000400 -0.000044 8 C 0.000601 0.090641 -0.007011 -0.008624 9 H -0.000001 -0.013430 0.000917 -0.002766 10 H -0.000023 -0.004596 -0.000779 0.000387 11 C 0.382184 0.570246 -0.034304 -0.038185 12 H -0.042359 -0.038184 0.004827 -0.008125 13 H 0.553319 -0.034304 -0.007933 0.004828 14 C -0.034304 5.023116 0.382185 0.376815 15 H -0.007933 0.382185 0.553318 -0.042359 16 H 0.004828 0.376815 -0.042359 0.570652 Mulliken charges: 1 1 C -0.079697 2 H 0.120480 3 C -0.336887 4 H 0.140275 5 H 0.155821 6 C -0.079696 7 H 0.120480 8 C -0.336887 9 H 0.155821 10 H 0.140275 11 C -0.297534 12 H 0.145309 13 H 0.152234 14 C -0.297535 15 H 0.152235 16 H 0.145307 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040784 3 C -0.040791 6 C 0.040784 8 C -0.040791 11 C 0.000008 14 C 0.000006 APT charges: 1 1 C -0.060650 2 H 0.005096 3 C 0.067092 4 H 0.002112 5 H -0.004470 6 C -0.060652 7 H 0.005095 8 C 0.067093 9 H -0.004468 10 H 0.002111 11 C -0.008310 12 H 0.004296 13 H -0.005165 14 C -0.008313 15 H -0.005162 16 H 0.004293 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055554 3 C 0.064735 6 C -0.055556 8 C 0.064737 11 C -0.009179 14 C -0.009182 Electronic spatial extent (au): = 615.1457 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3943 Y= 0.0000 Z= 0.0066 Tot= 0.3944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6397 YY= -35.6271 ZZ= -36.6987 XY= 0.0000 XZ= -2.5886 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9845 YY= 2.0281 ZZ= 0.9564 XY= 0.0000 XZ= -2.5886 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6318 YYY= -0.0001 ZZZ= 0.1695 XYY= -1.1116 XXY= -0.0001 XXZ= -1.8787 XZZ= -1.1864 YZZ= 0.0001 YYZ= -1.1639 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1261 YYYY= -313.5801 ZZZZ= -102.6196 XXXY= 0.0000 XXXZ= -16.8038 YYYX= -0.0002 YYYZ= -0.0006 ZZZX= -2.7291 ZZZY= 0.0002 XXYY= -122.2787 XXZZ= -82.8068 YYZZ= -71.9662 XXYZ= -0.0001 YYXZ= -4.1389 ZZXY= -0.0001 N-N= 2.239832479174D+02 E-N=-9.900908093326D+02 KE= 2.321593952391D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185307 15.884895 2 O -10.185294 15.882251 3 O -10.180973 15.878643 4 O -10.180382 15.889376 5 O -10.175700 15.876229 6 O -10.175197 15.885938 7 O -0.800264 1.459453 8 O -0.739312 1.504168 9 O -0.710801 1.510877 10 O -0.617144 1.380732 11 O -0.575811 1.289971 12 O -0.514845 1.306495 13 O -0.484993 0.939420 14 O -0.458414 0.945739 15 O -0.421554 1.228832 16 O -0.401228 1.247941 17 O -0.399904 1.130149 18 O -0.361254 1.135903 19 O -0.350040 1.226348 20 O -0.337462 1.174032 21 O -0.335089 0.968367 22 O -0.221105 1.137819 23 O -0.218921 1.196120 24 V -0.008602 1.398182 25 V 0.019584 1.404218 26 V 0.096113 0.931843 27 V 0.109806 0.882093 28 V 0.125102 1.613570 29 V 0.143897 0.879597 30 V 0.146745 1.063226 31 V 0.152167 0.997871 32 V 0.172589 1.036924 33 V 0.203534 1.222061 34 V 0.205530 0.992448 35 V 0.239714 1.091913 36 V 0.250016 1.128419 37 V 0.293467 1.369465 38 V 0.324236 1.238538 39 V 0.364901 1.499045 40 V 0.431819 1.411322 41 V 0.466038 1.532489 42 V 0.505008 1.574751 43 V 0.523900 1.618743 44 V 0.555611 1.879862 45 V 0.577123 1.939557 46 V 0.584256 1.751120 47 V 0.615809 1.783522 48 V 0.627046 2.388069 49 V 0.643079 2.068222 50 V 0.657927 2.211942 51 V 0.672460 1.947962 52 V 0.675424 2.385038 53 V 0.730264 2.462843 54 V 0.745279 2.539882 55 V 0.821012 2.570331 56 V 0.854567 2.813899 57 V 0.864381 2.532458 58 V 0.864605 2.888849 59 V 0.867206 2.865641 60 V 0.884810 2.849890 61 V 0.893858 2.572627 62 V 0.938567 2.742364 63 V 0.954065 2.625988 64 V 0.961269 2.620716 65 V 0.989676 2.655349 66 V 1.007515 2.267280 67 V 1.059711 2.315859 68 V 1.070440 2.305362 69 V 1.111728 2.483517 70 V 1.160853 2.262659 71 V 1.232201 2.332393 72 V 1.288517 2.253039 73 V 1.386703 2.461813 74 V 1.397956 2.553845 75 V 1.495522 2.678766 76 V 1.529708 2.643649 77 V 1.609279 2.800346 78 V 1.612277 2.739859 79 V 1.739608 2.933865 80 V 1.765007 2.937619 81 V 1.829716 3.011940 82 V 1.921685 3.075446 83 V 1.932273 3.255102 84 V 1.961078 3.111340 85 V 1.975767 3.274096 86 V 1.992857 3.313085 87 V 2.035614 3.415016 88 V 2.053451 3.288610 89 V 2.090326 3.447419 90 V 2.130531 3.536844 91 V 2.195238 3.547523 92 V 2.197774 3.484849 93 V 2.252003 3.599257 94 V 2.277814 3.511745 95 V 2.278320 3.519844 96 V 2.431923 3.691525 97 V 2.528527 4.114955 98 V 2.576604 4.024253 99 V 2.604569 4.395005 100 V 2.609234 3.964822 101 V 2.671198 4.158392 102 V 2.700699 4.543460 103 V 2.870209 4.727181 104 V 3.050020 4.809411 105 V 4.120154 10.153626 106 V 4.228970 10.370549 107 V 4.279249 10.129170 108 V 4.287425 10.294642 109 V 4.432526 10.396476 110 V 4.536930 10.242776 Total kinetic energy from orbitals= 2.321593952391D+02 Exact polarizability: 76.071 0.000 80.746 -6.782 0.000 50.533 Approx polarizability: 130.576 0.000 137.842 -12.364 0.000 74.236 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -526.6979 -9.8745 -2.0102 0.0008 0.0009 0.0010 Low frequencies --- 8.0615 136.1620 201.4824 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9334531 3.1379102 0.8390813 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -526.6979 136.1612 201.4812 Red. masses -- 8.2207 2.2123 3.8182 Frc consts -- 1.3436 0.0242 0.0913 IR Inten -- 5.8023 0.7841 0.9354 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.02 0.03 0.02 -0.04 0.09 -0.05 0.06 2 1 -0.09 0.01 -0.09 0.04 0.09 -0.08 0.20 -0.04 0.13 3 6 0.36 -0.12 0.11 0.10 -0.07 -0.05 0.21 -0.11 0.11 4 1 0.24 -0.10 0.06 0.11 -0.06 -0.13 0.30 -0.12 0.16 5 1 -0.18 0.04 -0.14 0.10 -0.13 -0.02 -0.01 -0.05 0.01 6 6 0.01 0.07 0.02 -0.03 0.02 0.04 -0.09 -0.05 -0.06 7 1 -0.09 -0.01 -0.09 -0.04 0.09 0.08 -0.20 -0.04 -0.13 8 6 0.36 0.12 0.11 -0.10 -0.07 0.05 -0.21 -0.11 -0.11 9 1 -0.18 -0.04 -0.14 -0.10 -0.13 0.02 0.01 -0.05 -0.01 10 1 0.24 0.10 0.06 -0.11 -0.06 0.13 -0.30 -0.12 -0.16 11 6 -0.38 0.10 -0.12 -0.09 0.05 0.16 -0.06 0.16 -0.13 12 1 0.09 -0.05 0.06 -0.06 0.30 0.34 -0.04 0.01 -0.22 13 1 0.12 -0.04 0.02 -0.20 -0.19 0.29 0.09 0.29 -0.19 14 6 -0.38 -0.10 -0.12 0.09 0.05 -0.16 0.06 0.16 0.13 15 1 0.12 0.04 0.02 0.20 -0.19 -0.29 -0.09 0.29 0.19 16 1 0.09 0.05 0.06 0.06 0.30 -0.34 0.04 0.01 0.22 4 5 6 A A A Frequencies -- 283.8357 374.9147 405.1782 Red. masses -- 2.7341 2.5519 2.9189 Frc consts -- 0.1298 0.2113 0.2823 IR Inten -- 0.3243 0.1106 2.3227 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.09 0.10 0.00 -0.05 0.02 0.06 0.05 2 1 0.37 0.03 0.22 0.15 -0.12 0.06 0.14 0.02 0.16 3 6 -0.05 -0.04 -0.16 -0.02 0.22 0.03 -0.04 0.04 -0.03 4 1 -0.04 -0.03 -0.27 -0.06 0.20 0.33 0.12 0.03 0.07 5 1 -0.14 -0.14 -0.15 0.00 0.47 -0.06 -0.29 0.09 -0.13 6 6 0.16 0.00 0.09 0.10 0.00 -0.05 -0.02 0.06 -0.05 7 1 0.37 -0.03 0.22 0.15 0.12 0.06 -0.14 0.02 -0.16 8 6 -0.05 0.04 -0.16 -0.02 -0.22 0.03 0.04 0.04 0.03 9 1 -0.14 0.14 -0.15 0.00 -0.47 -0.06 0.29 0.09 0.13 10 1 -0.04 0.03 -0.27 -0.06 -0.20 0.33 -0.12 0.03 -0.07 11 6 -0.10 0.00 0.07 -0.08 0.00 -0.01 -0.25 -0.10 -0.07 12 1 0.01 0.00 0.14 -0.04 -0.01 0.01 -0.31 -0.04 -0.06 13 1 -0.27 0.00 0.05 -0.10 -0.01 -0.01 -0.35 -0.09 -0.09 14 6 -0.10 0.00 0.07 -0.08 0.00 -0.01 0.25 -0.10 0.07 15 1 -0.27 0.00 0.05 -0.10 0.01 -0.01 0.35 -0.09 0.09 16 1 0.01 0.00 0.14 -0.04 0.01 0.01 0.31 -0.04 0.06 7 8 9 A A A Frequencies -- 490.9788 590.0437 626.7061 Red. masses -- 2.5057 1.9946 1.0930 Frc consts -- 0.3559 0.4091 0.2529 IR Inten -- 0.6437 0.0112 1.6405 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.14 -0.10 0.11 0.11 -0.02 0.00 0.01 2 1 0.40 -0.04 0.34 -0.21 0.02 0.10 -0.04 0.01 0.00 3 6 -0.08 -0.02 -0.09 -0.03 -0.07 0.06 0.00 0.00 0.02 4 1 0.06 -0.03 -0.09 0.13 -0.04 -0.33 0.02 -0.01 0.06 5 1 -0.31 -0.09 -0.14 -0.07 -0.48 0.21 -0.02 0.03 0.00 6 6 -0.14 0.00 -0.14 0.10 0.11 -0.11 -0.02 0.00 0.01 7 1 -0.40 -0.04 -0.34 0.21 0.02 -0.10 -0.04 -0.01 0.00 8 6 0.08 -0.02 0.09 0.03 -0.07 -0.06 0.00 0.00 0.02 9 1 0.31 -0.09 0.14 0.07 -0.48 -0.21 -0.02 -0.03 0.00 10 1 -0.06 -0.03 0.09 -0.13 -0.04 0.33 0.02 0.01 0.06 11 6 0.09 0.03 0.05 0.00 0.00 0.00 0.03 0.00 -0.05 12 1 0.08 0.06 0.07 -0.03 -0.01 -0.02 0.45 0.06 0.25 13 1 0.03 0.00 0.06 0.03 0.00 0.00 -0.47 -0.06 -0.07 14 6 -0.09 0.03 -0.05 0.00 0.00 0.00 0.03 0.00 -0.05 15 1 -0.03 0.00 -0.06 -0.03 0.00 0.00 -0.47 0.06 -0.07 16 1 -0.08 0.06 -0.07 0.03 -0.01 0.02 0.45 -0.06 0.25 10 11 12 A A A Frequencies -- 695.9494 782.2978 814.9240 Red. masses -- 1.2105 1.5037 1.1189 Frc consts -- 0.3454 0.5422 0.4378 IR Inten -- 24.0285 0.4998 0.1771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.04 0.12 -0.03 0.06 -0.02 -0.03 0.01 2 1 0.37 -0.05 0.29 -0.12 0.02 -0.14 -0.03 -0.02 0.00 3 6 0.00 -0.04 -0.01 0.01 0.04 0.02 0.00 0.01 -0.03 4 1 0.32 -0.09 0.28 -0.43 0.10 -0.31 -0.28 0.03 -0.06 5 1 -0.19 0.11 -0.14 0.30 -0.13 0.18 -0.31 0.15 -0.19 6 6 -0.07 0.00 -0.04 -0.12 -0.03 -0.06 -0.02 0.03 0.01 7 1 0.37 0.05 0.29 0.12 0.02 0.14 -0.03 0.02 0.00 8 6 0.00 0.04 -0.01 -0.01 0.04 -0.02 0.00 -0.01 -0.03 9 1 -0.19 -0.11 -0.14 -0.30 -0.13 -0.18 -0.31 -0.15 -0.19 10 1 0.32 0.09 0.28 0.43 0.10 0.31 -0.28 -0.03 -0.06 11 6 0.02 0.00 0.02 -0.04 -0.01 -0.01 0.02 0.04 0.02 12 1 -0.02 0.01 0.00 -0.10 -0.01 -0.05 0.33 -0.13 0.09 13 1 0.02 0.00 0.01 -0.02 0.01 -0.03 0.34 0.05 0.06 14 6 0.02 0.00 0.02 0.04 -0.01 0.01 0.02 -0.04 0.02 15 1 0.02 0.00 0.01 0.02 0.02 0.03 0.34 -0.05 0.06 16 1 -0.02 -0.01 0.00 0.10 -0.01 0.05 0.33 0.13 0.09 13 14 15 A A A Frequencies -- 856.6083 911.2837 949.9900 Red. masses -- 1.0294 1.1525 1.3726 Frc consts -- 0.4450 0.5639 0.7299 IR Inten -- 0.2567 14.1656 17.3484 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.00 0.01 -0.06 0.06 -0.03 2 1 0.00 -0.01 0.00 -0.03 0.03 -0.05 0.23 -0.10 0.27 3 6 0.00 0.00 0.00 -0.03 0.00 -0.01 0.03 0.09 0.03 4 1 -0.08 0.01 -0.03 0.27 -0.04 0.16 0.07 0.13 -0.42 5 1 -0.07 0.02 -0.04 0.26 -0.05 0.12 0.04 -0.28 0.18 6 6 0.00 0.01 0.00 -0.02 0.00 -0.01 -0.06 -0.06 -0.03 7 1 0.00 0.01 0.00 0.03 0.03 0.05 0.23 0.10 0.27 8 6 0.00 0.00 0.00 0.03 0.00 0.01 0.03 -0.09 0.03 9 1 -0.07 -0.02 -0.04 -0.26 -0.05 -0.12 0.04 0.28 0.18 10 1 -0.08 -0.01 -0.03 -0.27 -0.04 -0.16 0.07 -0.13 -0.42 11 6 0.01 0.01 -0.03 0.07 -0.01 0.02 -0.02 0.01 -0.01 12 1 -0.13 0.43 0.18 -0.35 0.11 -0.14 0.14 -0.04 0.05 13 1 0.08 -0.43 0.24 -0.35 0.12 -0.11 0.10 -0.04 0.03 14 6 0.01 -0.01 -0.03 -0.07 -0.01 -0.02 -0.02 -0.01 -0.01 15 1 0.08 0.43 0.24 0.35 0.12 0.11 0.10 0.04 0.03 16 1 -0.13 -0.43 0.18 0.35 0.11 0.14 0.14 0.04 0.05 16 17 18 A A A Frequencies -- 971.3255 984.0055 994.3652 Red. masses -- 1.2903 1.3081 1.1405 Frc consts -- 0.7172 0.7462 0.6644 IR Inten -- 0.1098 2.7730 1.9509 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.06 -0.04 0.01 -0.05 0.00 0.01 0.01 2 1 -0.30 0.07 -0.16 0.26 -0.04 0.19 -0.11 -0.01 -0.06 3 6 -0.01 0.07 -0.05 0.06 0.00 0.04 0.04 -0.01 0.02 4 1 0.55 0.03 0.01 -0.32 0.04 -0.19 -0.15 0.01 -0.06 5 1 -0.19 -0.07 -0.07 -0.20 0.02 -0.07 -0.19 0.05 -0.08 6 6 0.00 -0.05 0.06 0.04 0.01 0.05 0.00 0.01 -0.01 7 1 -0.30 -0.07 -0.16 -0.26 -0.04 -0.19 0.11 -0.01 0.06 8 6 -0.01 -0.07 -0.05 -0.06 0.00 -0.04 -0.04 -0.01 -0.02 9 1 -0.19 0.07 -0.07 0.20 0.02 0.07 0.19 0.05 0.08 10 1 0.55 -0.03 0.01 0.32 0.04 0.19 0.15 0.01 0.06 11 6 0.00 0.00 0.01 0.05 -0.02 0.04 0.05 -0.01 -0.04 12 1 0.06 -0.01 0.03 -0.39 0.06 -0.17 0.27 0.06 0.15 13 1 0.11 -0.04 0.05 -0.03 0.07 -0.03 -0.54 0.01 -0.12 14 6 0.00 0.00 0.01 -0.05 -0.02 -0.04 -0.05 -0.01 0.04 15 1 0.11 0.04 0.05 0.04 0.07 0.03 0.54 0.01 0.12 16 1 0.06 0.01 0.03 0.40 0.06 0.17 -0.27 0.06 -0.15 19 20 21 A A A Frequencies -- 1012.2271 1016.8737 1110.0351 Red. masses -- 1.1873 1.1259 1.6474 Frc consts -- 0.7167 0.6860 1.1960 IR Inten -- 27.5871 5.1413 1.5841 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.04 -0.01 -0.04 -0.08 0.10 0.07 2 1 0.08 0.06 0.01 0.39 -0.08 0.30 0.16 0.55 -0.04 3 6 -0.06 -0.02 -0.03 -0.02 0.02 0.00 0.07 0.03 -0.05 4 1 0.08 -0.06 0.19 0.00 0.03 -0.08 -0.15 0.05 -0.02 5 1 0.45 0.01 0.14 0.34 -0.11 0.18 0.19 0.25 -0.10 6 6 0.01 0.01 0.01 0.04 -0.01 0.04 -0.08 -0.10 0.07 7 1 0.08 -0.06 0.01 -0.39 -0.08 -0.30 0.16 -0.55 -0.04 8 6 -0.06 0.02 -0.03 0.02 0.02 0.00 0.07 -0.03 -0.05 9 1 0.45 -0.01 0.14 -0.34 -0.11 -0.18 0.19 -0.25 -0.10 10 1 0.08 0.06 0.19 0.00 0.03 0.08 -0.15 -0.05 -0.02 11 6 -0.05 0.00 -0.02 -0.02 0.00 -0.03 0.01 0.01 0.00 12 1 0.28 -0.09 0.11 0.22 -0.02 0.10 -0.07 0.03 -0.03 13 1 0.30 -0.13 0.09 -0.13 -0.02 -0.03 -0.05 0.03 -0.02 14 6 -0.05 0.00 -0.02 0.02 0.00 0.03 0.01 -0.01 0.00 15 1 0.30 0.13 0.09 0.13 -0.02 0.03 -0.05 -0.03 -0.02 16 1 0.28 0.09 0.11 -0.22 -0.02 -0.10 -0.07 -0.03 -0.03 22 23 24 A A A Frequencies -- 1114.4278 1255.9609 1260.3066 Red. masses -- 1.5290 1.4096 1.7984 Frc consts -- 1.1188 1.3101 1.6830 IR Inten -- 0.4869 0.0462 0.1203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.05 -0.01 0.00 0.02 -0.04 -0.04 0.04 2 1 0.13 0.32 -0.01 -0.06 -0.10 0.06 -0.09 -0.26 0.15 3 6 -0.03 -0.12 0.00 0.02 0.00 -0.02 0.00 0.02 -0.05 4 1 -0.38 -0.13 0.31 -0.01 0.00 -0.01 0.07 0.02 -0.02 5 1 0.23 0.21 -0.03 0.04 0.07 -0.04 0.27 0.08 0.01 6 6 0.02 0.08 -0.05 0.01 0.00 -0.02 -0.04 0.04 0.04 7 1 -0.13 0.32 0.01 0.06 -0.10 -0.06 -0.09 0.26 0.15 8 6 0.03 -0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 -0.05 9 1 -0.23 0.21 0.03 -0.04 0.07 0.04 0.27 -0.08 0.01 10 1 0.38 -0.13 -0.31 0.01 0.00 0.01 0.07 -0.02 -0.02 11 6 0.00 0.00 0.00 -0.04 0.00 0.12 0.02 0.17 0.00 12 1 0.01 -0.01 0.00 0.14 -0.45 -0.08 -0.07 0.36 0.06 13 1 0.01 0.00 0.00 -0.09 0.44 -0.15 0.00 0.37 -0.10 14 6 0.00 0.00 0.00 0.04 0.00 -0.12 0.02 -0.17 0.00 15 1 -0.01 0.00 0.00 0.09 0.44 0.15 0.00 -0.37 -0.10 16 1 -0.01 -0.01 0.00 -0.14 -0.45 0.08 -0.07 -0.36 0.06 25 26 27 A A A Frequencies -- 1281.0076 1326.6377 1454.2624 Red. masses -- 1.4688 1.5000 1.2165 Frc consts -- 1.4201 1.5554 1.5158 IR Inten -- 0.2659 1.5376 0.8160 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.08 0.05 0.01 -0.06 -0.05 -0.06 0.05 2 1 0.23 0.42 -0.24 0.21 0.41 -0.22 0.11 0.34 -0.09 3 6 -0.06 0.00 0.09 -0.06 0.00 0.06 -0.01 0.00 0.02 4 1 0.04 -0.01 0.04 0.03 -0.02 0.08 0.20 0.05 -0.40 5 1 -0.25 -0.27 0.14 -0.19 -0.23 0.11 0.10 0.36 -0.10 6 6 -0.05 -0.02 0.08 0.05 -0.01 -0.06 0.05 -0.06 -0.05 7 1 -0.23 0.42 0.24 0.21 -0.41 -0.22 -0.11 0.34 0.09 8 6 0.06 0.00 -0.09 -0.06 0.00 0.06 0.01 0.00 -0.02 9 1 0.25 -0.27 -0.14 -0.19 0.23 0.11 -0.10 0.36 0.10 10 1 -0.04 -0.01 -0.04 0.03 0.02 0.08 -0.20 0.05 0.40 11 6 -0.01 0.00 0.03 -0.01 0.09 0.00 0.00 0.00 0.00 12 1 0.08 -0.13 0.00 0.05 0.20 0.09 -0.01 0.00 0.00 13 1 -0.02 0.10 -0.03 0.08 0.21 -0.05 -0.01 -0.01 0.00 14 6 0.01 0.00 -0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 15 1 0.02 0.10 0.03 0.08 -0.21 -0.05 0.01 -0.01 0.00 16 1 -0.08 -0.13 0.00 0.05 -0.20 0.09 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1492.8235 1513.9679 1567.6611 Red. masses -- 1.1082 1.6240 1.4398 Frc consts -- 1.4551 2.1931 2.0847 IR Inten -- 1.1843 6.8909 2.5887 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.16 -0.01 -0.02 -0.05 0.02 2 1 0.00 0.01 0.00 -0.15 -0.22 0.13 0.04 0.06 -0.01 3 6 0.00 0.00 0.00 0.03 -0.01 -0.04 0.03 0.05 -0.05 4 1 0.00 0.00 0.00 -0.27 -0.05 0.41 -0.09 0.02 0.25 5 1 -0.01 0.00 0.00 -0.08 -0.30 0.05 -0.03 -0.32 0.08 6 6 0.00 0.00 0.00 0.02 -0.16 -0.01 -0.02 0.05 0.02 7 1 0.00 0.01 0.00 -0.15 0.22 0.13 0.04 -0.06 -0.01 8 6 0.00 0.00 0.00 0.03 0.01 -0.04 0.03 -0.05 -0.05 9 1 0.01 0.00 0.00 -0.08 0.30 0.05 -0.03 0.32 0.08 10 1 0.00 0.00 0.00 -0.27 0.05 0.41 -0.09 -0.02 0.25 11 6 -0.01 -0.07 0.00 -0.02 -0.01 0.00 0.02 0.10 0.01 12 1 0.02 0.38 0.31 0.02 0.10 0.09 -0.03 -0.27 -0.27 13 1 0.19 0.40 -0.24 0.08 0.10 -0.06 -0.18 -0.27 0.20 14 6 0.01 -0.07 0.00 -0.02 0.01 0.00 0.02 -0.10 0.01 15 1 -0.19 0.40 0.24 0.08 -0.10 -0.06 -0.18 0.27 0.20 16 1 -0.02 0.38 -0.31 0.02 -0.10 0.09 -0.03 0.27 -0.27 31 32 33 A A A Frequencies -- 1612.9424 1616.7496 3152.3743 Red. masses -- 2.4766 2.3697 1.0816 Frc consts -- 3.7962 3.6494 6.3326 IR Inten -- 1.2997 0.6287 4.0100 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.16 -0.04 0.11 0.10 -0.11 0.03 -0.03 -0.04 2 1 -0.10 -0.14 0.05 -0.09 -0.37 0.04 -0.34 0.31 0.49 3 6 -0.06 -0.08 0.06 -0.10 -0.10 0.10 0.00 0.01 0.00 4 1 0.07 -0.06 -0.21 0.16 -0.08 -0.33 -0.01 -0.20 -0.02 5 1 0.06 0.35 -0.07 0.06 0.38 -0.03 -0.02 0.03 0.06 6 6 0.06 -0.16 -0.04 -0.11 0.10 0.11 -0.03 -0.03 0.04 7 1 -0.10 0.14 0.05 0.09 -0.37 -0.04 0.34 0.31 -0.49 8 6 -0.06 0.08 0.06 0.10 -0.10 -0.10 0.00 0.01 0.00 9 1 0.06 -0.35 -0.07 -0.06 0.38 0.03 0.02 0.03 -0.06 10 1 0.07 0.06 -0.21 -0.16 -0.08 0.33 0.01 -0.20 0.02 11 6 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.04 -0.22 -0.24 0.01 0.00 0.01 0.02 0.02 -0.03 13 1 -0.12 -0.22 0.21 0.01 0.00 0.00 0.00 0.01 0.02 14 6 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.12 0.22 0.21 -0.01 0.00 0.00 0.00 0.01 -0.02 16 1 0.04 0.22 -0.24 -0.01 0.00 -0.01 -0.02 0.02 0.03 34 35 36 A A A Frequencies -- 3161.8943 3162.7765 3170.0458 Red. masses -- 1.0534 1.0647 1.0617 Frc consts -- 6.2047 6.2753 6.2862 IR Inten -- 3.0085 23.4169 26.8798 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.02 0.02 0.02 0.01 0.00 -0.01 2 1 0.05 -0.05 -0.07 0.19 -0.18 -0.28 -0.08 0.07 0.12 3 6 0.01 0.01 -0.01 -0.01 -0.03 0.02 -0.02 -0.03 0.03 4 1 -0.01 -0.15 -0.02 0.02 0.48 0.06 0.02 0.51 0.06 5 1 -0.04 0.05 0.13 0.10 -0.12 -0.29 0.12 -0.15 -0.35 6 6 0.01 0.00 -0.01 -0.02 -0.02 0.02 -0.01 0.00 0.01 7 1 -0.05 -0.05 0.07 0.19 0.18 -0.28 0.08 0.07 -0.12 8 6 -0.01 0.01 0.01 -0.01 0.03 0.02 0.02 -0.03 -0.03 9 1 0.04 0.05 -0.13 0.10 0.12 -0.29 -0.12 -0.15 0.35 10 1 0.01 -0.15 0.02 0.02 -0.48 0.06 -0.02 0.51 -0.06 11 6 -0.02 -0.04 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 12 1 0.24 0.26 -0.41 -0.03 -0.04 0.06 0.08 0.09 -0.13 13 1 -0.05 0.19 0.34 0.01 -0.03 -0.05 -0.02 0.07 0.12 14 6 0.02 -0.04 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 15 1 0.05 0.19 -0.34 0.01 0.03 -0.05 0.02 0.07 -0.12 16 1 -0.24 0.26 0.41 -0.03 0.04 0.06 -0.08 0.09 0.13 37 38 39 A A A Frequencies -- 3174.0551 3177.0732 3238.5980 Red. masses -- 1.0664 1.0830 1.1144 Frc consts -- 6.3301 6.4407 6.8867 IR Inten -- 10.4200 7.5631 1.0406 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.03 -0.02 -0.04 0.00 0.00 0.00 2 1 -0.09 0.09 0.14 -0.28 0.26 0.40 -0.01 0.01 0.02 3 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 -0.02 -0.02 4 1 0.00 -0.01 0.00 0.01 0.28 0.03 0.01 0.15 0.01 5 1 0.01 -0.02 -0.04 0.09 -0.11 -0.26 -0.06 0.07 0.17 6 6 0.01 0.01 -0.01 0.03 0.02 -0.04 0.00 0.00 0.00 7 1 -0.09 -0.09 0.14 -0.28 -0.26 0.40 0.01 0.01 -0.02 8 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.02 0.02 9 1 0.01 0.02 -0.04 0.09 0.11 -0.26 0.06 0.07 -0.17 10 1 0.00 0.01 0.00 0.01 -0.28 0.03 -0.01 0.15 -0.01 11 6 0.02 0.05 0.00 0.00 -0.01 0.00 -0.02 0.01 0.06 12 1 -0.24 -0.26 0.40 0.06 0.07 -0.10 0.17 0.19 -0.27 13 1 0.05 -0.20 -0.36 -0.01 0.05 0.10 0.06 -0.27 -0.46 14 6 0.02 -0.05 0.00 0.00 0.01 0.00 0.02 0.01 -0.06 15 1 0.05 0.20 -0.36 -0.01 -0.05 0.10 -0.06 -0.27 0.46 16 1 -0.24 0.26 0.40 0.06 -0.07 -0.10 -0.17 0.19 0.27 40 41 42 A A A Frequencies -- 3244.4093 3246.7713 3262.8894 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9111 6.9191 7.0053 IR Inten -- 8.1454 15.9399 22.3090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.04 0.04 0.06 -0.03 0.03 0.05 0.00 0.00 0.01 3 6 0.01 -0.05 -0.04 0.01 -0.05 -0.04 0.00 -0.01 -0.01 4 1 0.03 0.42 0.04 0.02 0.38 0.03 0.00 0.05 0.00 5 1 -0.17 0.19 0.48 -0.16 0.18 0.47 -0.02 0.02 0.06 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.04 0.06 0.03 0.03 -0.05 0.00 0.00 0.01 8 6 0.01 0.05 -0.04 -0.01 -0.05 0.04 0.00 0.01 -0.01 9 1 -0.17 -0.19 0.48 0.16 0.18 -0.47 -0.02 -0.02 0.06 10 1 0.03 -0.42 0.04 -0.02 0.38 -0.03 0.00 -0.05 0.00 11 6 0.00 0.00 0.01 0.01 0.00 -0.02 0.02 -0.01 -0.07 12 1 0.02 0.02 -0.02 -0.07 -0.08 0.12 -0.19 -0.22 0.31 13 1 0.01 -0.04 -0.07 -0.02 0.10 0.17 -0.06 0.28 0.48 14 6 0.00 0.00 0.01 -0.01 0.00 0.02 0.02 0.01 -0.07 15 1 0.01 0.04 -0.07 0.02 0.10 -0.17 -0.06 -0.28 0.48 16 1 0.02 -0.02 -0.02 0.07 -0.08 -0.12 -0.19 0.22 0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.83516 521.83584 800.10010 X 0.99977 0.00000 -0.02153 Y 0.00000 1.00000 0.00000 Z 0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20829 0.16598 0.10825 Rotational constants (GHZ): 4.34004 3.45845 2.25564 1 imaginary frequencies ignored. Zero-point vibrational energy 369028.9 (Joules/Mol) 88.20003 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.91 289.89 408.38 539.42 582.96 (Kelvin) 706.41 848.94 901.69 1001.31 1125.55 1172.49 1232.47 1311.13 1366.82 1397.52 1415.76 1430.67 1456.37 1463.05 1597.09 1603.41 1807.05 1813.30 1843.08 1908.73 2092.36 2147.84 2178.26 2255.51 2320.66 2326.14 4535.56 4549.25 4550.52 4560.98 4566.75 4571.09 4659.61 4667.98 4671.37 4694.56 Zero-point correction= 0.140556 (Hartree/Particle) Thermal correction to Energy= 0.146978 Thermal correction to Enthalpy= 0.147922 Thermal correction to Gibbs Free Energy= 0.110982 Sum of electronic and zero-point Energies= -234.403330 Sum of electronic and thermal Energies= -234.396908 Sum of electronic and thermal Enthalpies= -234.395964 Sum of electronic and thermal Free Energies= -234.432903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.230 24.807 77.746 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.452 18.845 11.962 Vibration 1 0.614 1.917 2.857 Vibration 2 0.638 1.838 2.120 Vibration 3 0.682 1.704 1.510 Vibration 4 0.746 1.524 1.060 Vibration 5 0.770 1.459 0.944 Vibration 6 0.847 1.270 0.681 Vibration 7 0.947 1.053 0.467 Q Log10(Q) Ln(Q) Total Bot 0.894836D-51 -51.048256 -117.542954 Total V=0 0.400625D+14 13.602738 31.321462 Vib (Bot) 0.205258D-63 -63.687700 -146.646349 Vib (Bot) 1 0.149487D+01 0.174604 0.402040 Vib (Bot) 2 0.989085D+00 -0.004766 -0.010975 Vib (Bot) 3 0.675992D+00 -0.170058 -0.391574 Vib (Bot) 4 0.483965D+00 -0.315186 -0.725742 Vib (Bot) 5 0.438223D+00 -0.358305 -0.825028 Vib (Bot) 6 0.337416D+00 -0.471834 -1.086438 Vib (Bot) 7 0.255653D+00 -0.592348 -1.363933 Vib (V=0) 0.918955D+01 0.963294 2.218067 Vib (V=0) 1 0.207627D+01 0.317285 0.730575 Vib (V=0) 2 0.160828D+01 0.206362 0.475167 Vib (V=0) 3 0.134081D+01 0.127368 0.293276 Vib (V=0) 4 0.119586D+01 0.077681 0.178866 Vib (V=0) 5 0.116486D+01 0.066274 0.152601 Vib (V=0) 6 0.110320D+01 0.042654 0.098215 Vib (V=0) 7 0.106157D+01 0.025948 0.059747 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149158D+06 5.173646 11.912760 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008971 0.000005247 0.000000196 2 1 -0.000000894 0.000000590 0.000001161 3 6 -0.000004551 -0.000009701 -0.000002752 4 1 0.000008710 -0.000000417 0.000001932 5 1 0.000004049 -0.000002573 -0.000003627 6 6 -0.000009205 -0.000005038 -0.000000024 7 1 -0.000000941 -0.000000547 0.000001181 8 6 -0.000004372 0.000008958 -0.000003360 9 1 0.000003903 0.000002981 -0.000003791 10 1 0.000008658 0.000000356 0.000002584 11 6 0.000007275 -0.000001559 0.000002136 12 1 -0.000005814 0.000004327 0.000000387 13 1 0.000000191 -0.000003417 0.000000642 14 6 0.000007596 0.000001782 0.000002899 15 1 -0.000000396 0.000003556 0.000000578 16 1 -0.000005238 -0.000004545 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009701 RMS 0.000004443 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019510 RMS 0.000004811 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03372 0.00166 0.00690 0.01125 0.01502 Eigenvalues --- 0.01731 0.01976 0.02215 0.02530 0.02572 Eigenvalues --- 0.02961 0.02975 0.03369 0.04370 0.04904 Eigenvalues --- 0.04978 0.05161 0.05470 0.05595 0.05756 Eigenvalues --- 0.06091 0.06512 0.07464 0.09212 0.12103 Eigenvalues --- 0.12616 0.14101 0.16767 0.35286 0.35378 Eigenvalues --- 0.35939 0.35968 0.35998 0.36021 0.36191 Eigenvalues --- 0.36643 0.36675 0.36724 0.37554 0.46063 Eigenvalues --- 0.46280 0.50298 Eigenvectors required to have negative eigenvalues: R6 R11 D39 D43 D20 1 0.58160 0.58159 -0.18738 0.18737 -0.17758 D5 D23 D2 A9 A17 1 0.17757 -0.15018 0.15018 -0.11871 -0.11871 Angle between quadratic step and forces= 39.67 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014596 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R2 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R3 2.65924 0.00000 0.00000 0.00002 0.00002 2.65926 R4 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R5 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 R6 4.29375 0.00000 0.00000 -0.00007 -0.00007 4.29368 R7 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R8 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R9 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 R10 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R11 4.29375 0.00000 0.00000 -0.00007 -0.00007 4.29368 R12 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R13 2.04882 0.00000 0.00000 0.00000 0.00000 2.04881 R14 2.61929 -0.00001 0.00000 -0.00001 -0.00001 2.61928 R15 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R16 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 A1 2.07107 0.00000 0.00000 0.00004 0.00004 2.07111 A2 2.05800 0.00000 0.00000 0.00005 0.00005 2.05804 A3 2.12989 -0.00001 0.00000 -0.00008 -0.00008 2.12981 A4 2.09492 0.00000 0.00000 0.00009 0.00009 2.09501 A5 2.10580 0.00000 0.00000 -0.00004 -0.00004 2.10576 A6 1.78452 0.00002 0.00000 0.00020 0.00020 1.78472 A7 1.99837 0.00000 0.00000 -0.00003 -0.00003 1.99834 A8 1.82361 -0.00001 0.00000 -0.00014 -0.00014 1.82348 A9 1.47756 -0.00001 0.00000 -0.00015 -0.00015 1.47740 A10 2.05800 0.00000 0.00000 0.00005 0.00005 2.05804 A11 2.12990 -0.00001 0.00000 -0.00009 -0.00009 2.12981 A12 2.07107 0.00000 0.00000 0.00004 0.00004 2.07111 A13 2.10580 0.00000 0.00000 -0.00004 -0.00004 2.10576 A14 2.09492 0.00000 0.00000 0.00010 0.00010 2.09501 A15 1.78453 0.00002 0.00000 0.00019 0.00019 1.78472 A16 1.99837 0.00000 0.00000 -0.00003 -0.00003 1.99834 A17 1.47756 -0.00001 0.00000 -0.00015 -0.00015 1.47740 A18 1.82360 -0.00001 0.00000 -0.00013 -0.00013 1.82348 A19 1.58458 0.00000 0.00000 -0.00013 -0.00013 1.58446 A20 1.59391 0.00000 0.00000 0.00008 0.00008 1.59399 A21 1.90448 0.00000 0.00000 -0.00004 -0.00004 1.90444 A22 2.00996 0.00000 0.00000 0.00000 0.00000 2.00996 A23 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A24 2.09539 0.00000 0.00000 -0.00005 -0.00005 2.09534 A25 1.90448 0.00000 0.00000 -0.00004 -0.00004 1.90444 A26 1.59390 0.00000 0.00000 0.00009 0.00009 1.59399 A27 1.58459 0.00000 0.00000 -0.00014 -0.00014 1.58446 A28 2.09540 0.00000 0.00000 -0.00006 -0.00006 2.09534 A29 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A30 2.00996 0.00000 0.00000 0.00000 0.00000 2.00996 D1 0.11440 0.00000 0.00000 -0.00006 -0.00006 0.11434 D2 2.80345 0.00000 0.00000 -0.00001 -0.00001 2.80344 D3 -1.89106 0.00000 0.00000 -0.00008 -0.00008 -1.89114 D4 3.01630 0.00000 0.00000 -0.00005 -0.00005 3.01625 D5 -0.57784 0.00000 0.00000 0.00001 0.00001 -0.57783 D6 1.01084 0.00000 0.00000 -0.00007 -0.00007 1.01078 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 2.90362 0.00000 0.00000 0.00001 0.00001 2.90362 D9 -2.90360 0.00000 0.00000 -0.00002 -0.00002 -2.90362 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -2.99719 0.00000 0.00000 0.00000 0.00000 -2.99719 D12 1.27552 0.00000 0.00000 0.00000 0.00000 1.27552 D13 -0.86365 0.00000 0.00000 0.00003 0.00003 -0.86361 D14 1.09033 0.00000 0.00000 -0.00013 -0.00013 1.09019 D15 -0.92015 0.00000 0.00000 -0.00013 -0.00013 -0.92029 D16 -3.05931 -0.00001 0.00000 -0.00010 -0.00010 -3.05942 D17 -0.89853 0.00000 0.00000 -0.00007 -0.00007 -0.89859 D18 -2.90900 0.00000 0.00000 -0.00007 -0.00007 -2.90907 D19 1.23502 0.00000 0.00000 -0.00003 -0.00003 1.23498 D20 0.57785 0.00000 0.00000 -0.00002 -0.00002 0.57783 D21 -3.01628 0.00000 0.00000 0.00003 0.00003 -3.01625 D22 -1.01083 0.00000 0.00000 0.00006 0.00006 -1.01078 D23 -2.80344 0.00000 0.00000 0.00000 0.00000 -2.80344 D24 -0.11439 0.00000 0.00000 0.00005 0.00005 -0.11434 D25 1.89106 0.00000 0.00000 0.00008 0.00008 1.89114 D26 0.86358 0.00000 0.00000 0.00004 0.00004 0.86362 D27 -1.27559 0.00000 0.00000 0.00007 0.00007 -1.27552 D28 2.99712 0.00000 0.00000 0.00007 0.00007 2.99719 D29 -1.23509 0.00000 0.00000 0.00011 0.00011 -1.23498 D30 2.90893 0.00000 0.00000 0.00014 0.00014 2.90907 D31 0.89845 0.00000 0.00000 0.00014 0.00014 0.89859 D32 3.05924 0.00001 0.00000 0.00018 0.00018 3.05942 D33 0.92007 0.00000 0.00000 0.00021 0.00021 0.92029 D34 -1.09040 0.00000 0.00000 0.00021 0.00021 -1.09019 D35 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D36 1.80172 0.00000 0.00000 0.00002 0.00002 1.80174 D37 -1.78922 0.00001 0.00000 0.00011 0.00011 -1.78911 D38 1.78929 -0.00001 0.00000 -0.00018 -0.00018 1.78911 D39 -2.69221 0.00000 0.00000 -0.00012 -0.00012 -2.69233 D40 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D41 -1.80166 0.00000 0.00000 -0.00008 -0.00008 -1.80174 D42 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D43 2.69227 0.00000 0.00000 0.00007 0.00007 2.69233 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000432 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-1.393320D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3831 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4072 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0873 -DE/DX = 0.0 ! ! R5 R(3,5) 1.084 -DE/DX = 0.0 ! ! R6 R(3,11) 2.2722 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0891 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3831 -DE/DX = 0.0 ! ! R9 R(8,9) 1.084 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0873 -DE/DX = 0.0 ! ! R11 R(8,14) 2.2722 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0863 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0842 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3861 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0842 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.6634 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.9146 -DE/DX = 0.0 ! ! A3 A(3,1,6) 122.034 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.0303 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.6533 -DE/DX = 0.0 ! ! A6 A(1,3,11) 102.2455 -DE/DX = 0.0 ! ! A7 A(4,3,5) 114.4979 -DE/DX = 0.0 ! ! A8 A(4,3,11) 104.4854 -DE/DX = 0.0 ! ! A9 A(5,3,11) 84.6578 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9145 -DE/DX = 0.0 ! ! A11 A(1,6,8) 122.0342 -DE/DX = 0.0 ! ! A12 A(7,6,8) 118.6633 -DE/DX = 0.0 ! ! A13 A(6,8,9) 120.6537 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.0299 -DE/DX = 0.0 ! ! A15 A(6,8,14) 102.246 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.498 -DE/DX = 0.0 ! ! A17 A(9,8,14) 84.6577 -DE/DX = 0.0 ! ! A18 A(10,8,14) 104.4849 -DE/DX = 0.0 ! ! A19 A(3,11,12) 90.7899 -DE/DX = 0.0 ! ! A20 A(3,11,13) 91.3242 -DE/DX = 0.0 ! ! A21 A(3,11,14) 109.1184 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.162 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.9684 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.0572 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.1186 -DE/DX = 0.0 ! ! A26 A(8,14,15) 91.3235 -DE/DX = 0.0 ! ! A27 A(8,14,16) 90.7904 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.0574 -DE/DX = 0.0 ! ! A29 A(11,14,16) 119.9681 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.162 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 6.5549 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 160.6258 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -108.3495 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 172.8212 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -33.1078 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 57.9169 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0004 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 166.3649 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -166.3641 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 0.0004 -DE/DX = 0.0 ! ! D11 D(1,3,11,12) -171.7263 -DE/DX = 0.0 ! ! D12 D(1,3,11,13) 73.0818 -DE/DX = 0.0 ! ! D13 D(1,3,11,14) -49.4833 -DE/DX = 0.0 ! ! D14 D(4,3,11,12) 62.4711 -DE/DX = 0.0 ! ! D15 D(4,3,11,13) -52.7208 -DE/DX = 0.0 ! ! D16 D(4,3,11,14) -175.2858 -DE/DX = 0.0 ! ! D17 D(5,3,11,12) -51.4817 -DE/DX = 0.0 ! ! D18 D(5,3,11,13) -166.6736 -DE/DX = 0.0 ! ! D19 D(5,3,11,14) 70.7613 -DE/DX = 0.0 ! ! D20 D(1,6,8,9) 33.1083 -DE/DX = 0.0 ! ! D21 D(1,6,8,10) -172.8204 -DE/DX = 0.0 ! ! D22 D(1,6,8,14) -57.9166 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -160.6253 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -6.554 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 108.3498 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 49.4794 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -73.0857 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 171.7224 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -70.7656 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 166.6693 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 51.4774 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 175.2815 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 52.7164 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -62.4755 -DE/DX = 0.0 ! ! D35 D(3,11,14,8) 0.0021 -DE/DX = 0.0 ! ! D36 D(3,11,14,15) 103.2311 -DE/DX = 0.0 ! ! D37 D(3,11,14,16) -102.515 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) 102.5187 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -154.2524 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0016 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -103.2275 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0015 -DE/DX = 0.0 ! ! 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0000036,-0.00000258,-0.00000727,0.00000156,-0.00000214,0.00000581,-0.0 0000433,-0.00000039,-0.00000019,0.00000342,-0.00000064,-0.00000760,-0. 00000178,-0.00000290,0.00000040,-0.00000356,-0.00000058,0.00000524,0.0 0000454,0.00000014|||@ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 3 minutes 3.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 28 15:35:26 2017.