Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7560. 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 17-Jan-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\mp1614\Desktop\TS\Exercise 1\butaethyl 3 MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.26122 0.70387 -0.28492 C -0.38164 1.40981 0.50982 H -1.84843 1.22039 -1.04372 H -0.06551 1.04027 1.48035 H -0.26935 2.48037 0.40087 C -1.25908 -0.70722 -0.28517 C -0.37758 -1.41089 0.50951 H -1.8444 -1.2252 -1.04444 H -0.26233 -2.48111 0.40024 H -0.06284 -1.0409 1.48034 C 1.45525 0.69285 -0.25439 C 1.45748 -0.68888 -0.25359 H 1.98178 1.25028 0.51014 H 1.29088 1.2443 -1.17226 H 1.29512 -1.24198 -1.17084 H 1.98575 -1.24362 0.51169 Add virtual bond connecting atoms C11 and C2 Dist= 4.00D+00. Add virtual bond connecting atoms C12 and C7 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3797 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4111 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0855 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0819 calculate D2E/DX2 analytically ! ! R6 R(2,11) 2.1148 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.3797 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(7,12) 2.1145 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.3817 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.14 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 120.7168 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 118.3406 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 121.7661 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 120.9603 calculate D2E/DX2 analytically ! ! A6 A(1,2,11) 99.9113 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 113.3682 calculate D2E/DX2 analytically ! ! A8 A(4,2,11) 87.4047 calculate D2E/DX2 analytically ! ! A9 A(5,2,11) 102.0596 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 120.7215 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.3372 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1368 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 120.9551 calculate D2E/DX2 analytically ! ! A14 A(6,7,10) 121.7687 calculate D2E/DX2 analytically ! ! A15 A(6,7,12) 99.9306 calculate D2E/DX2 analytically ! ! A16 A(9,7,10) 113.3638 calculate D2E/DX2 analytically ! ! A17 A(9,7,12) 102.0559 calculate D2E/DX2 analytically ! ! A18 A(10,7,12) 87.4061 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 109.89 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 89.5812 calculate D2E/DX2 analytically ! ! A21 A(2,11,14) 90.1033 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 120.9048 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.6484 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 114.2018 calculate D2E/DX2 analytically ! ! A25 A(7,12,11) 109.8935 calculate D2E/DX2 analytically ! ! A26 A(7,12,15) 90.0663 calculate D2E/DX2 analytically ! ! A27 A(7,12,16) 89.6222 calculate D2E/DX2 analytically ! ! A28 A(11,12,15) 120.652 calculate D2E/DX2 analytically ! ! A29 A(11,12,16) 120.8984 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 114.2014 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 156.9434 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 0.6657 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,11) -109.9538 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) -33.4856 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,5) 170.2367 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,11) 59.6172 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.0137 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -169.7284 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) 169.7685 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) 0.0263 calculate D2E/DX2 analytically ! ! D11 D(1,2,11,12) -52.1127 calculate D2E/DX2 analytically ! ! D12 D(1,2,11,13) -175.0393 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,14) 70.759 calculate D2E/DX2 analytically ! ! D14 D(4,2,11,12) 69.6942 calculate D2E/DX2 analytically ! ! D15 D(4,2,11,13) -53.2324 calculate D2E/DX2 analytically ! ! D16 D(4,2,11,14) -167.4341 calculate D2E/DX2 analytically ! ! D17 D(5,2,11,12) -176.9574 calculate D2E/DX2 analytically ! ! D18 D(5,2,11,13) 60.116 calculate D2E/DX2 analytically ! ! D19 D(5,2,11,14) -54.0857 calculate D2E/DX2 analytically ! ! D20 D(1,6,7,9) -170.2509 calculate D2E/DX2 analytically ! ! D21 D(1,6,7,10) 33.4926 calculate D2E/DX2 analytically ! ! D22 D(1,6,7,12) -59.6247 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,9) -0.6927 calculate D2E/DX2 analytically ! ! D24 D(8,6,7,10) -156.9492 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,12) 109.9336 calculate D2E/DX2 analytically ! ! D26 D(6,7,12,11) 52.0161 calculate D2E/DX2 analytically ! ! D27 D(6,7,12,15) -70.8443 calculate D2E/DX2 analytically ! ! D28 D(6,7,12,16) 174.9541 calculate D2E/DX2 analytically ! ! D29 D(9,7,12,11) 176.8612 calculate D2E/DX2 analytically ! ! D30 D(9,7,12,15) 54.0007 calculate D2E/DX2 analytically ! ! D31 D(9,7,12,16) -60.2008 calculate D2E/DX2 analytically ! ! D32 D(10,7,12,11) -69.7947 calculate D2E/DX2 analytically ! ! D33 D(10,7,12,15) 167.3448 calculate D2E/DX2 analytically ! ! D34 D(10,7,12,16) 53.1433 calculate D2E/DX2 analytically ! ! D35 D(2,11,12,7) 0.0571 calculate D2E/DX2 analytically ! ! D36 D(2,11,12,15) 102.5244 calculate D2E/DX2 analytically ! ! D37 D(2,11,12,16) -101.9707 calculate D2E/DX2 analytically ! ! D38 D(13,11,12,7) 102.0337 calculate D2E/DX2 analytically ! ! D39 D(13,11,12,15) -155.499 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,16) 0.0059 calculate D2E/DX2 analytically ! ! D41 D(14,11,12,7) -102.4527 calculate D2E/DX2 analytically ! ! D42 D(14,11,12,15) 0.0145 calculate D2E/DX2 analytically ! ! D43 D(14,11,12,16) 155.5194 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 -1.261215 0.703865 -0.284916 2 6 0 -0.381635 1.409810 0.509817 3 1 0 -1.848426 1.220393 -1.043717 4 1 0 -0.065509 1.040273 1.480345 5 1 0 -0.269348 2.480366 0.400874 6 6 0 -1.259079 -0.707223 -0.285165 7 6 0 -0.377583 -1.410892 0.509506 8 1 0 -1.844396 -1.225203 -1.044444 9 1 0 -0.262328 -2.481105 0.400237 10 1 0 -0.062836 -1.040898 1.480341 11 6 0 1.455254 0.692849 -0.254386 12 6 0 1.457478 -0.688876 -0.253586 13 1 0 1.981782 1.250282 0.510142 14 1 0 1.290878 1.244303 -1.172259 15 1 0 1.295117 -1.241982 -1.170835 16 1 0 1.985753 -1.243624 0.511692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379717 0.000000 3 H 1.089677 2.144953 0.000000 4 H 2.158479 1.085550 3.095501 0.000000 5 H 2.147106 1.081927 2.483518 1.811264 0.000000 6 C 1.411090 2.425641 2.153703 2.755971 3.407483 7 C 2.425718 2.820705 3.391097 2.654831 3.894278 8 H 2.153668 3.390972 2.445599 3.830324 4.277962 9 H 3.407528 3.894286 4.278060 3.688560 4.961476 10 H 2.756164 2.655093 3.830488 2.081173 3.688793 11 C 2.716663 2.114758 3.437390 2.332963 2.568820 12 C 3.054832 2.893027 3.898540 2.883741 3.668016 13 H 3.383448 2.368795 4.133505 2.275258 2.567612 14 H 2.755473 2.377829 3.142026 2.986256 2.537106 15 H 3.332568 3.559226 3.995161 3.753498 4.332862 16 H 3.869121 3.556015 4.815766 3.219029 4.354981 6 7 8 9 10 6 C 0.000000 7 C 1.379742 0.000000 8 H 1.089681 2.144943 0.000000 9 H 2.147078 1.081933 2.483411 0.000000 10 H 2.158552 1.085579 3.095555 1.811248 0.000000 11 C 3.054301 2.892844 3.897538 3.667779 2.884398 12 C 2.716802 2.114489 3.437365 2.568521 2.332762 13 H 3.868788 3.556466 4.815018 4.355612 3.220443 14 H 3.331317 3.558392 3.993086 4.331727 3.753794 15 H 2.755775 2.376973 3.142101 2.535612 2.985499 16 H 3.384027 2.369249 4.134240 2.568589 2.275103 11 12 13 14 15 11 C 0.000000 12 C 1.381727 0.000000 13 H 1.082805 2.149072 0.000000 14 H 1.083334 2.146834 1.818752 0.000000 15 H 2.146880 1.083343 3.083597 2.486289 0.000000 16 H 2.149007 1.082807 2.493910 3.083557 1.818757 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 1.261215 -0.703866 -0.284916 2 6 0 0.381634 -1.409810 0.509817 3 1 0 1.848426 -1.220394 -1.043717 4 1 0 0.065509 -1.040273 1.480345 5 1 0 0.269347 -2.480366 0.400874 6 6 0 1.259079 0.707222 -0.285165 7 6 0 0.377584 1.410892 0.509506 8 1 0 1.844397 1.225202 -1.044444 9 1 0 0.262329 2.481105 0.400237 10 1 0 0.062837 1.040898 1.480341 11 6 0 -1.455254 -0.692848 -0.254386 12 6 0 -1.457478 0.688877 -0.253586 13 1 0 -1.981782 -1.250281 0.510142 14 1 0 -1.290878 -1.244302 -1.172259 15 1 0 -1.295116 1.241983 -1.170835 16 1 0 -1.985752 1.243625 0.511692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989584 3.8666541 2.4557222 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.383350602125 -1.330113090372 -0.538413046553 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 2.383350602125 -1.330113090372 -0.538413046553 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 2.383350602125 -1.330113090372 -0.538413046553 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.383350602125 -1.330113090372 -0.538413046553 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.721184658171 -2.664155017816 0.963414672213 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.721184658171 -2.664155017816 0.963414672213 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.721184658171 -2.664155017816 0.963414672213 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.721184658171 -2.664155017816 0.963414672213 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 3.493018111926 -2.306210076034 -1.972339125913 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 3.493018111926 -2.306210076034 -1.972339125913 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.123793425511 -1.965831008839 2.797446796511 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 0.123793425511 -1.965831008839 2.797446796511 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 0.508992021482 -4.687212567209 0.757542238118 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 0.508992021482 -4.687212567209 0.757542238118 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 2.379315410369 1.336456780941 -0.538883588360 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 2.379315410369 1.336456780941 -0.538883588360 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 2.379315410369 1.336456780941 -0.538883588360 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 2.379315410369 1.336456780941 -0.538883588360 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 0.713530013089 2.666199268294 0.962826967386 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 0.713530013089 2.666199268294 0.962826967386 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 0.713530013089 2.666199268294 0.962826967386 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 0.713530013089 2.666199268294 0.962826967386 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 3.485404705008 2.315296599254 -1.973712956812 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 3.485404705008 2.315296599254 -1.973712956812 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 0.495730585742 4.688608845329 0.756338482572 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 0.495730585742 4.688608845329 0.756338482572 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 0.118744050708 1.967012219258 2.797439237606 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 0.118744050708 1.967012219258 2.797439237606 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 -2.750031846486 -1.309293435398 -0.480719707716 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 -2.750031846486 -1.309293435398 -0.480719707716 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 -2.750031846486 -1.309293435398 -0.480719707716 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 -2.750031846486 -1.309293435398 -0.480719707716 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -2.754233360428 1.301788407555 -0.479207926810 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 -2.754233360428 1.301788407555 -0.479207926810 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 -2.754233360428 1.301788407555 -0.479207926810 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -2.754233360428 1.301788407555 -0.479207926810 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.745026066819 -2.362688671461 0.964028833207 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.745026066819 -2.362688671461 0.964028833207 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.439406717351 -2.351390617438 -2.215248302486 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.439406717351 -2.351390617438 -2.215248302486 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 -2.447415040604 2.347007124658 -2.212557332473 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 -2.447415040604 2.347007124658 -2.212557332473 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 -3.752527936645 2.350110673254 0.966957908713 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 -3.752527936645 2.350110673254 0.966957908713 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 229.2742145211 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) = -234.541369127 A.U. after 13 cycles NFock= 13 Conv=0.42D-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= 2.04D-02 4.79D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.39D-04 1.65D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.58D-07 6.77D-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 4.90D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -10.17960 -10.17900 -10.17126 Alpha occ. eigenvalues -- -10.17076 -0.80664 -0.73961 -0.71517 -0.61640 Alpha occ. eigenvalues -- -0.57972 -0.51440 -0.48706 -0.46372 -0.41960 Alpha occ. eigenvalues -- -0.40553 -0.39957 -0.36718 -0.35183 -0.33845 Alpha occ. eigenvalues -- -0.33437 -0.22602 -0.21054 Alpha virt. eigenvalues -- 0.00470 0.02597 0.09395 0.11075 0.13665 Alpha virt. eigenvalues -- 0.14145 0.14607 0.15632 0.17527 0.20467 Alpha virt. eigenvalues -- 0.20498 0.23898 0.25124 0.29663 0.32936 Alpha virt. eigenvalues -- 0.36608 0.43171 0.47491 0.50742 0.51826 Alpha virt. eigenvalues -- 0.56250 0.56579 0.57790 0.61187 0.63290 Alpha virt. eigenvalues -- 0.64118 0.65187 0.68953 0.69688 0.75893 Alpha virt. eigenvalues -- 0.76321 0.82449 0.85020 0.86558 0.86618 Alpha virt. eigenvalues -- 0.87179 0.88495 0.89807 0.93932 0.96293 Alpha virt. eigenvalues -- 0.97064 0.99162 1.02606 1.07145 1.10234 Alpha virt. eigenvalues -- 1.13221 1.18737 1.26083 1.27673 1.40307 Alpha virt. eigenvalues -- 1.45840 1.50182 1.56754 1.63707 1.64409 Alpha virt. eigenvalues -- 1.72905 1.76999 1.80382 1.93450 1.94231 Alpha virt. eigenvalues -- 1.97418 1.97549 2.02710 2.05898 2.07451 Alpha virt. eigenvalues -- 2.09485 2.15022 2.20921 2.21859 2.23706 Alpha virt. eigenvalues -- 2.28201 2.29103 2.45370 2.54456 2.57900 Alpha virt. eigenvalues -- 2.61868 2.61965 2.70350 2.71678 2.87643 Alpha virt. eigenvalues -- 3.05741 4.14065 4.23926 4.28201 4.31150 Alpha virt. eigenvalues -- 4.44568 4.54435 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18539 -10.18537 -10.17960 -10.17900 -10.17126 1 1 C 1S 0.01670 0.01320 -0.00054 0.00026 0.71181 2 2S 0.00054 0.00032 -0.00018 0.00019 0.03528 3 2PX 0.00009 0.00012 0.00010 -0.00005 -0.00023 4 2PY 0.00018 0.00010 -0.00001 -0.00002 -0.00022 5 2PZ -0.00017 -0.00018 0.00001 0.00003 0.00001 6 3S 0.00574 0.00229 0.00020 -0.00008 -0.00786 7 3PX -0.00243 -0.00066 -0.00002 -0.00021 0.00082 8 3PY -0.00093 -0.00061 -0.00002 -0.00025 0.00076 9 3PZ 0.00215 0.00056 -0.00012 0.00017 -0.00042 10 4XX -0.00026 -0.00023 -0.00004 0.00002 -0.00681 11 4YY -0.00038 -0.00019 -0.00007 0.00008 -0.00685 12 4ZZ -0.00029 -0.00026 -0.00013 0.00008 -0.00676 13 4XY -0.00007 -0.00008 0.00000 0.00002 0.00004 14 4XZ 0.00009 0.00003 0.00002 0.00000 -0.00013 15 4YZ 0.00011 0.00008 -0.00006 0.00005 -0.00001 16 2 C 1S 0.78708 0.60506 -0.00066 0.00067 -0.01571 17 2S 0.04009 0.03018 -0.00043 0.00068 -0.00104 18 2PX -0.00028 -0.00010 -0.00002 0.00010 -0.00023 19 2PY 0.00028 -0.00002 -0.00004 0.00002 -0.00012 20 2PZ -0.00007 -0.00010 0.00000 0.00003 0.00014 21 3S -0.01711 -0.00906 0.00187 -0.00317 0.00286 22 3PX 0.00051 0.00020 -0.00086 0.00100 0.00105 23 3PY -0.00279 0.00003 0.00055 -0.00085 0.00075 24 3PZ 0.00103 0.00061 -0.00031 0.00054 -0.00062 25 4XX -0.00715 -0.00573 0.00002 -0.00004 -0.00001 26 4YY -0.00692 -0.00554 -0.00011 0.00014 0.00010 27 4ZZ -0.00700 -0.00559 -0.00011 0.00014 0.00005 28 4XY 0.00018 0.00012 -0.00008 0.00013 -0.00002 29 4XZ -0.00016 -0.00018 0.00004 -0.00006 0.00008 30 4YZ 0.00006 0.00001 -0.00005 0.00007 0.00006 31 3 H 1S -0.00004 -0.00009 0.00003 0.00000 -0.00030 32 2S 0.00037 0.00015 -0.00017 0.00011 0.00140 33 4 H 1S 0.00022 -0.00012 -0.00015 0.00018 -0.00006 34 2S 0.00290 0.00125 -0.00015 0.00021 -0.00001 35 5 H 1S -0.00012 -0.00010 -0.00006 0.00008 -0.00003 36 2S 0.00156 0.00180 -0.00005 0.00022 0.00010 37 6 C 1S -0.01273 0.01703 -0.00054 -0.00026 0.69151 38 2S -0.00044 0.00045 -0.00018 -0.00019 0.03425 39 2PX -0.00005 0.00014 0.00010 0.00005 -0.00022 40 2PY 0.00014 -0.00014 0.00001 -0.00002 0.00023 41 2PZ 0.00012 -0.00021 0.00001 -0.00003 0.00001 42 3S -0.00496 0.00369 0.00021 0.00008 -0.00739 43 3PX 0.00218 -0.00127 -0.00002 0.00021 0.00075 44 3PY -0.00073 0.00082 0.00002 -0.00025 -0.00085 45 3PZ -0.00193 0.00109 -0.00012 -0.00017 -0.00037 46 4XX 0.00020 -0.00029 -0.00004 -0.00002 -0.00662 47 4YY 0.00032 -0.00028 -0.00007 -0.00008 -0.00667 48 4ZZ 0.00022 -0.00032 -0.00013 -0.00008 -0.00658 49 4XY -0.00005 0.00009 0.00000 0.00002 -0.00003 50 4XZ -0.00008 0.00005 0.00002 0.00000 -0.00012 51 4YZ 0.00009 -0.00011 0.00006 0.00005 0.00000 52 7 C 1S -0.60526 0.78693 -0.00066 -0.00068 -0.01526 53 2S -0.03099 0.03947 -0.00043 -0.00068 -0.00101 54 2PX 0.00025 -0.00017 -0.00002 -0.00010 -0.00022 55 2PY 0.00028 -0.00006 0.00004 0.00002 0.00011 56 2PZ 0.00004 -0.00011 0.00000 -0.00004 0.00014 57 3S 0.01421 -0.01316 0.00185 0.00318 0.00274 58 3PX -0.00043 0.00032 -0.00086 -0.00101 0.00102 59 3PY -0.00270 0.00069 -0.00055 -0.00086 -0.00070 60 3PZ -0.00083 0.00085 -0.00030 -0.00054 -0.00061 61 4XX 0.00544 -0.00737 0.00002 0.00004 -0.00001 62 4YY 0.00527 -0.00713 -0.00011 -0.00014 0.00010 63 4ZZ 0.00533 -0.00720 -0.00011 -0.00014 0.00005 64 4XY 0.00015 -0.00017 0.00008 0.00013 0.00002 65 4XZ 0.00010 -0.00022 0.00004 0.00006 0.00008 66 4YZ 0.00006 -0.00002 0.00005 0.00007 -0.00005 67 8 H 1S 0.00001 -0.00010 0.00003 0.00000 -0.00029 68 2S -0.00032 0.00024 -0.00017 -0.00012 0.00138 69 9 H 1S 0.00009 -0.00013 -0.00005 -0.00008 -0.00003 70 2S -0.00104 0.00214 -0.00005 -0.00022 0.00010 71 10 H 1S -0.00024 -0.00006 -0.00015 -0.00018 -0.00006 72 2S -0.00248 0.00195 -0.00016 -0.00021 -0.00001 73 11 C 1S 0.00048 0.00044 0.70372 -0.70055 0.00044 74 2S -0.00077 -0.00029 0.03498 -0.03565 -0.00014 75 2PX 0.00003 0.00004 0.00022 -0.00024 -0.00017 76 2PY 0.00008 -0.00001 -0.00024 -0.00030 -0.00005 77 2PZ 0.00001 0.00000 0.00010 -0.00012 0.00005 78 3S 0.00445 0.00145 -0.00840 0.01675 0.00030 79 3PX 0.00204 0.00042 -0.00065 0.00144 0.00053 80 3PY -0.00043 -0.00057 0.00118 0.00225 0.00015 81 3PZ 0.00093 0.00023 -0.00023 0.00055 -0.00030 82 4XX 0.00004 0.00001 -0.00672 0.00645 -0.00005 83 4YY -0.00022 -0.00008 -0.00656 0.00581 -0.00008 84 4ZZ -0.00015 -0.00012 -0.00651 0.00624 -0.00014 85 4XY -0.00004 -0.00009 0.00010 0.00001 -0.00002 86 4XZ 0.00010 0.00006 -0.00012 0.00012 -0.00002 87 4YZ 0.00000 -0.00003 0.00003 0.00001 0.00005 88 12 C 1S -0.00035 0.00055 0.70022 0.70404 0.00043 89 2S 0.00067 -0.00048 0.03480 0.03582 -0.00014 90 2PX -0.00002 0.00005 0.00022 0.00024 -0.00017 91 2PY 0.00008 -0.00001 0.00024 -0.00030 0.00005 92 2PZ -0.00001 0.00000 0.00010 0.00012 0.00005 93 3S -0.00393 0.00254 -0.00832 -0.01679 0.00026 94 3PX -0.00186 0.00093 -0.00064 -0.00145 0.00050 95 3PY -0.00028 0.00066 -0.00119 0.00224 -0.00013 96 3PZ -0.00084 0.00046 -0.00022 -0.00055 -0.00027 97 4XX -0.00004 0.00002 -0.00669 -0.00649 -0.00005 98 4YY 0.00020 -0.00013 -0.00653 -0.00584 -0.00008 99 4ZZ 0.00011 -0.00015 -0.00648 -0.00627 -0.00014 100 4XY -0.00002 0.00009 -0.00010 0.00001 0.00002 101 4XZ -0.00009 0.00008 -0.00012 -0.00012 -0.00002 102 4YZ 0.00000 0.00003 -0.00003 0.00001 -0.00005 103 13 H 1S -0.00025 -0.00006 -0.00016 -0.00009 0.00003 104 2S -0.00048 -0.00033 0.00193 -0.00188 0.00036 105 14 H 1S -0.00030 -0.00009 -0.00012 -0.00012 -0.00015 106 2S -0.00016 -0.00013 0.00193 -0.00188 -0.00001 107 15 H 1S 0.00026 -0.00016 -0.00012 0.00012 -0.00014 108 2S 0.00012 -0.00016 0.00192 0.00189 0.00000 109 16 H 1S 0.00022 -0.00012 -0.00016 0.00009 0.00003 110 2S 0.00038 -0.00044 0.00192 0.00189 0.00033 6 7 8 9 10 O O O O O Eigenvalues -- -10.17076 -0.80664 -0.73961 -0.71517 -0.61640 1 1 C 1S -0.69181 -0.11680 0.06711 0.07825 0.07742 2 2S -0.03500 0.22489 -0.13084 -0.15643 -0.15432 3 2PX 0.00027 -0.04212 0.00100 0.04987 -0.07567 4 2PY -0.00020 0.03354 -0.02723 0.09812 -0.11894 5 2PZ -0.00011 0.02880 -0.00670 -0.03920 0.08953 6 3S 0.01645 0.14311 -0.09323 -0.09419 -0.13638 7 3PX -0.00233 0.00046 -0.00259 -0.00653 -0.02058 8 3PY 0.00299 0.00157 -0.00362 0.03073 -0.02446 9 3PZ 0.00185 -0.00426 0.00180 0.01147 0.02809 10 4XX 0.00635 -0.00536 0.00504 0.00018 0.00681 11 4YY 0.00602 0.00404 -0.00292 0.00726 -0.00439 12 4ZZ 0.00629 -0.00524 0.00297 -0.00015 0.00528 13 4XY -0.00014 0.00036 0.00011 -0.00468 0.00434 14 4XZ 0.00015 -0.00785 0.00396 0.00811 0.00061 15 4YZ 0.00006 0.00015 -0.00073 0.00308 -0.00455 16 2 C 1S 0.01485 -0.09025 0.02110 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-0.02138 0.04020 37 6 C 1S 0.71210 -0.11679 0.06706 -0.07830 0.07744 38 2S 0.03601 0.22488 -0.13074 0.15653 -0.15435 39 2PX -0.00028 -0.04201 0.00089 -0.05015 -0.07600 40 2PY -0.00019 -0.03367 0.02730 0.09797 0.11872 41 2PZ 0.00011 0.02881 -0.00668 0.03918 0.08949 42 3S -0.01667 0.14309 -0.09318 0.09426 -0.13642 43 3PX 0.00234 0.00047 -0.00259 0.00644 -0.02064 44 3PY 0.00298 -0.00157 0.00363 0.03074 0.02441 45 3PZ -0.00186 -0.00427 0.00179 -0.01148 0.02808 46 4XX -0.00655 -0.00536 0.00504 -0.00016 0.00684 47 4YY -0.00621 0.00404 -0.00292 -0.00728 -0.00440 48 4ZZ -0.00648 -0.00523 0.00297 0.00015 0.00527 49 4XY -0.00014 -0.00040 -0.00008 -0.00466 -0.00430 50 4XZ -0.00016 -0.00784 0.00395 -0.00812 0.00060 51 4YZ 0.00006 -0.00017 0.00075 0.00305 0.00455 52 7 C 1S -0.01528 -0.09024 0.02101 -0.12971 -0.10335 53 2S -0.00087 0.16847 -0.04213 0.25022 0.20431 54 2PX -0.00013 0.03136 -0.04632 0.03616 -0.03154 55 2PY 0.00009 -0.04304 0.01500 -0.00662 0.04739 56 2PZ 0.00008 -0.03069 0.01534 -0.02923 0.06173 57 3S 0.00449 0.13926 -0.03016 0.22983 0.19615 58 3PX 0.00113 -0.00073 -0.01126 -0.00085 -0.01663 59 3PY -0.00157 -0.01485 0.00370 -0.00128 0.01531 60 3PZ -0.00054 -0.00334 0.00074 0.00038 0.01979 61 4XX -0.00007 -0.00370 0.00210 -0.00590 -0.00884 62 4YY 0.00000 0.00109 -0.00072 0.00019 0.00277 63 4ZZ 0.00003 -0.00133 -0.00006 -0.00091 -0.00081 64 4XY 0.00003 -0.00380 0.00423 -0.00371 0.00150 65 4XZ 0.00017 -0.00594 0.00395 -0.00748 -0.00250 66 4YZ -0.00009 0.00191 -0.00117 -0.00078 -0.00721 67 8 H 1S -0.00027 0.05030 -0.03708 0.04878 -0.07936 68 2S 0.00076 0.00404 -0.00784 0.00498 -0.03103 69 9 H 1S 0.00000 0.04048 -0.00705 0.08520 0.09969 70 2S 0.00012 0.00814 -0.00242 0.02139 0.04020 71 10 H 1S -0.00015 0.04846 -0.00343 0.07284 0.10593 72 2S -0.00026 0.00687 0.00171 0.00850 0.04715 73 11 C 1S -0.00015 -0.05856 -0.14316 0.02646 0.02802 74 2S 0.00017 0.11072 0.27536 -0.04780 -0.05736 75 2PX 0.00015 0.01393 -0.01660 -0.01286 0.02370 76 2PY -0.00002 0.02737 0.08455 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0.45694 -0.29530 -0.00201 -0.01613 -0.75143 100 4XY 0.21321 0.17905 0.06728 -0.02036 0.00303 101 4XZ 0.11284 0.05485 -0.01860 0.01158 0.01649 102 4YZ -0.58241 -0.57259 -0.12096 0.04858 0.01537 103 13 H 1S -0.30806 -0.39115 -0.12041 0.06387 0.06063 104 2S -0.01848 -0.22729 0.00183 0.13259 -0.23145 105 14 H 1S 0.41371 0.36140 0.06486 -0.07069 0.09298 106 2S 0.10751 0.03544 0.04529 -0.10321 -0.20559 107 15 H 1S -0.41377 -0.36152 -0.06479 0.07075 0.09284 108 2S -0.10762 -0.03555 -0.04512 0.10314 -0.20562 109 16 H 1S 0.30792 0.39111 0.12042 -0.06385 0.06070 110 2S 0.01851 0.22721 -0.00172 -0.13248 -0.23117 106 107 108 109 110 V V V V V Eigenvalues -- 4.23926 4.28201 4.31150 4.44568 4.54435 1 1 C 1S 0.21364 0.09966 0.21987 -0.07163 -0.26759 2 2S -1.23324 -0.53676 -1.28226 0.29227 1.44164 3 2PX -0.06667 -0.12835 -0.00485 0.00288 0.13604 4 2PY -0.05421 -0.11555 0.18265 -0.05959 -0.07923 5 2PZ 0.02355 0.12431 -0.02305 0.00763 -0.12183 6 3S -0.73145 -0.80030 -0.83665 0.29997 2.81440 7 3PX 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-0.00250 0.00021 -0.00335 0.00005 76 77 78 79 80 76 2PY 0.40847 77 2PZ 0.00000 0.40085 78 3S 0.00000 0.00000 0.27940 79 3PX 0.00000 0.00000 0.00000 0.14987 80 3PY 0.08342 0.00000 0.00000 0.00000 0.05997 81 3PZ 0.00000 0.10067 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 C 1S -0.00301 0.00000 -0.00040 0.00000 -0.00174 89 2S 0.04324 0.00000 0.01152 -0.00002 0.02194 90 2PX -0.00001 0.00000 0.00003 0.02867 -0.00002 91 2PY 0.09703 0.00000 0.03246 0.00001 0.01968 92 2PZ 0.00000 0.00474 0.00000 0.00000 0.00000 93 3S 0.03251 0.00000 0.00683 -0.00005 0.01246 94 3PX -0.00001 0.00000 0.00005 0.04556 -0.00003 95 3PY 0.01967 0.00000 0.01238 0.00003 0.00352 96 3PZ 0.00000 0.00492 -0.00001 0.00000 0.00000 97 4XX -0.00110 0.00000 -0.00115 0.00000 -0.00091 98 4YY 0.00164 0.00000 0.00336 0.00000 0.00039 99 4ZZ -0.00133 0.00000 -0.00154 0.00000 -0.00153 100 4XY 0.00000 0.00000 0.00000 0.00139 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00233 0.00000 0.00000 0.00000 103 13 H 1S 0.02497 0.04952 0.04175 0.01402 0.01272 104 2S 0.01388 0.03023 0.02058 0.01789 0.00941 105 14 H 1S 0.02450 0.07140 0.04237 0.00079 0.01500 106 2S 0.01349 0.04435 0.02192 -0.00004 0.01159 107 15 H 1S -0.00048 -0.00013 -0.00214 0.00006 -0.00253 108 2S -0.00564 -0.00171 -0.00764 -0.00036 -0.00610 109 16 H 1S -0.00048 -0.00011 -0.00286 -0.00014 -0.00298 110 2S -0.00576 -0.00190 -0.00985 0.00030 -0.00731 81 82 83 84 85 81 3PZ 0.08588 82 4XX 0.00000 0.00100 83 4YY 0.00000 -0.00001 0.00063 84 4ZZ 0.00000 0.00003 -0.00010 0.00097 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 C 1S 0.00000 0.00000 -0.00028 0.00000 0.00000 89 2S 0.00000 -0.00046 0.00328 -0.00059 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00216 91 2PY 0.00000 -0.00110 0.00164 -0.00133 0.00000 92 2PZ 0.00492 0.00000 0.00000 0.00000 0.00000 93 3S 0.00001 -0.00115 0.00336 -0.00154 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00139 95 3PY 0.00000 -0.00090 0.00039 -0.00153 0.00000 96 3PZ 0.00591 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00002 -0.00006 0.00001 0.00000 98 4YY 0.00000 -0.00006 0.00002 -0.00001 0.00000 99 4ZZ 0.00000 0.00001 -0.00001 0.00002 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 -0.00009 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00105 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.02581 -0.00021 -0.00073 0.00101 0.00107 104 2S 0.02311 0.00055 -0.00101 0.00082 0.00020 105 14 H 1S 0.04038 -0.00087 -0.00071 0.00339 0.00009 106 2S 0.04112 -0.00122 -0.00102 0.00296 0.00003 107 15 H 1S -0.00100 0.00000 0.00004 0.00000 0.00000 108 2S -0.00287 0.00018 0.00001 0.00009 0.00001 109 16 H 1S -0.00060 0.00000 0.00003 0.00000 0.00003 110 2S -0.00312 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 C 1S 0.00000 0.00000 2.05375 89 2S 0.00000 0.00000 -0.01317 0.31577 90 2PX 0.00000 0.00000 0.00000 0.00000 0.34490 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00233 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 -0.03314 0.22722 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.12607 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00105 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 -0.00098 -0.00930 0.00000 98 4YY 0.00000 0.00000 -0.00138 -0.00048 0.00000 99 4ZZ 0.00000 0.00000 -0.00150 0.00076 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 -0.00039 0.00000 0.00000 0.00000 103 13 H 1S 0.00185 0.00235 0.00000 -0.00021 0.00000 104 2S 0.00031 0.00056 0.00021 -0.00335 0.00005 105 14 H 1S 0.00017 0.00325 0.00000 -0.00020 -0.00001 106 2S 0.00000 0.00068 0.00020 -0.00327 -0.00026 107 15 H 1S 0.00000 0.00009 -0.00202 0.03249 0.00232 108 2S 0.00000 0.00039 -0.00117 0.01687 0.00108 109 16 H 1S 0.00000 0.00006 -0.00201 0.03176 0.02387 110 2S -0.00001 0.00027 -0.00106 0.01531 0.01695 91 92 93 94 95 91 2PY 0.40841 92 2PZ 0.00000 0.40088 93 3S 0.00000 0.00000 0.27941 94 3PX 0.00000 0.00000 0.00000 0.14975 95 3PY 0.08346 0.00000 0.00000 0.00000 0.06009 96 3PZ 0.00000 0.10069 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 -0.00665 0.00000 0.00000 98 4YY 0.00000 0.00000 -0.00054 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00208 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00049 -0.00011 -0.00286 -0.00013 -0.00298 104 2S -0.00577 -0.00189 -0.00985 0.00030 -0.00732 105 14 H 1S -0.00048 -0.00013 -0.00214 0.00006 -0.00253 106 2S -0.00562 -0.00172 -0.00764 -0.00038 -0.00607 107 15 H 1S 0.02464 0.07131 0.04237 0.00076 0.01508 108 2S 0.01357 0.04430 0.02192 -0.00006 0.01165 109 16 H 1S 0.02473 0.04962 0.04175 0.01410 0.01259 110 2S 0.01373 0.03029 0.02058 0.01797 0.00929 96 97 98 99 100 96 3PZ 0.08589 97 4XX 0.00000 0.00100 98 4YY 0.00000 -0.00001 0.00063 99 4ZZ 0.00000 0.00003 -0.00010 0.00096 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00082 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00059 0.00000 0.00003 0.00000 0.00003 104 2S -0.00310 0.00012 -0.00002 0.00019 0.00014 105 14 H 1S -0.00100 0.00000 0.00003 0.00000 0.00000 106 2S -0.00288 0.00018 0.00001 0.00009 0.00001 107 15 H 1S 0.04033 -0.00087 -0.00070 0.00337 0.00009 108 2S 0.04108 -0.00122 -0.00100 0.00295 0.00003 109 16 H 1S 0.02586 -0.00020 -0.00074 0.00101 0.00106 110 2S 0.02317 0.00056 -0.00103 0.00083 0.00020 101 102 103 104 105 101 4XZ 0.00053 102 4YZ 0.00000 0.00153 103 13 H 1S 0.00000 0.00006 0.21401 104 2S -0.00001 0.00027 0.10808 0.14267 105 14 H 1S 0.00000 0.00009 -0.00053 -0.00845 0.21360 106 2S 0.00000 0.00039 -0.00806 -0.02440 0.10441 107 15 H 1S 0.00016 0.00327 0.00000 0.00036 -0.00002 108 2S 0.00000 0.00069 0.00036 0.00393 -0.00117 109 16 H 1S 0.00186 0.00233 -0.00001 -0.00111 0.00000 110 2S 0.00031 0.00055 -0.00111 -0.00573 0.00036 106 107 108 109 110 106 2S 0.13252 107 15 H 1S -0.00116 0.21360 108 2S -0.00571 0.10441 0.13252 109 16 H 1S 0.00036 -0.00053 -0.00806 0.21401 110 2S 0.00393 -0.00845 -0.02441 0.10808 0.14268 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.70647 3 2PX 0.65298 4 2PY 0.74699 5 2PZ 0.67669 6 3S 0.49018 7 3PX 0.30951 8 3PY 0.19913 9 3PZ 0.29639 10 4XX -0.01099 11 4YY 0.00146 12 4ZZ -0.00656 13 4XY 0.00877 14 4XZ 0.00547 15 4YZ 0.00980 16 2 C 1S 1.99227 17 2S 0.69868 18 2PX 0.61116 19 2PY 0.72906 20 2PZ 0.70260 21 3S 0.62744 22 3PX 0.36335 23 3PY 0.29464 24 3PZ 0.31556 25 4XX -0.01461 26 4YY 0.01049 27 4ZZ 0.00322 28 4XY 0.00420 29 4XZ 0.00507 30 4YZ 0.00510 31 3 H 1S 0.53243 32 2S 0.34862 33 4 H 1S 0.53062 34 2S 0.31033 35 5 H 1S 0.53253 36 2S 0.32461 37 6 C 1S 1.99188 38 2S 0.70645 39 2PX 0.65299 40 2PY 0.74695 41 2PZ 0.67673 42 3S 0.49017 43 3PX 0.30939 44 3PY 0.19934 45 3PZ 0.29630 46 4XX -0.01101 47 4YY 0.00146 48 4ZZ -0.00654 49 4XY 0.00876 50 4XZ 0.00546 51 4YZ 0.00981 52 7 C 1S 1.99227 53 2S 0.69867 54 2PX 0.61140 55 2PY 0.72875 56 2PZ 0.70266 57 3S 0.62747 58 3PX 0.36322 59 3PY 0.29476 60 3PZ 0.31558 61 4XX -0.01459 62 4YY 0.01045 63 4ZZ 0.00324 64 4XY 0.00421 65 4XZ 0.00507 66 4YZ 0.00510 67 8 H 1S 0.53243 68 2S 0.34863 69 9 H 1S 0.53253 70 2S 0.32460 71 10 H 1S 0.53061 72 2S 0.31034 73 11 C 1S 1.99215 74 2S 0.69516 75 2PX 0.59208 76 2PY 0.74506 77 2PZ 0.70930 78 3S 0.60389 79 3PX 0.39605 80 3PY 0.22675 81 3PZ 0.32573 82 4XX -0.01810 83 4YY 0.00274 84 4ZZ 0.00545 85 4XY 0.00671 86 4XZ 0.00342 87 4YZ 0.01233 88 12 C 1S 1.99215 89 2S 0.69514 90 2PX 0.59218 91 2PY 0.74494 92 2PZ 0.70935 93 3S 0.60388 94 3PX 0.39595 95 3PY 0.22686 96 3PZ 0.32576 97 4XX -0.01808 98 4YY 0.00272 99 4ZZ 0.00544 100 4XY 0.00671 101 4XZ 0.00344 102 4YZ 0.01232 103 13 H 1S 0.53009 104 2S 0.32175 105 14 H 1S 0.52963 106 2S 0.31426 107 15 H 1S 0.52962 108 2S 0.31424 109 16 H 1S 0.53010 110 2S 0.32177 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.799419 0.539469 0.370661 -0.027385 -0.027000 0.580968 2 C 0.539469 5.116539 -0.060377 0.371147 0.362962 -0.043776 3 H 0.370661 -0.060377 0.616191 0.005111 -0.006792 -0.044166 4 H -0.027385 0.371147 0.005111 0.568703 -0.043402 -0.013859 5 H -0.027000 0.362962 -0.006792 -0.043402 0.573567 0.005482 6 C 0.580968 -0.043776 -0.044166 -0.013859 0.005482 4.799511 7 C -0.043756 -0.034459 0.006705 0.006186 0.000524 0.539459 8 H -0.044169 0.006705 -0.007819 -0.000012 -0.000155 0.370664 9 H 0.005481 0.000524 -0.000155 -0.000099 -0.000010 -0.027000 10 H -0.013854 0.006180 -0.000012 0.007278 -0.000099 -0.027382 11 C -0.027228 0.131735 0.000971 -0.022218 -0.008369 -0.032775 12 C -0.032727 -0.021691 0.000007 -0.009070 0.001676 -0.027254 13 H 0.000698 -0.014103 -0.000087 -0.004217 0.000388 0.001003 14 H -0.004096 -0.015185 0.000818 0.001954 -0.001544 0.000692 15 H 0.000691 0.001223 -0.000017 -0.000003 -0.000047 -0.004112 16 H 0.001001 0.001324 0.000009 0.000830 -0.000047 0.000702 7 8 9 10 11 12 1 C -0.043756 -0.044169 0.005481 -0.013854 -0.027228 -0.032727 2 C -0.034459 0.006705 0.000524 0.006180 0.131735 -0.021691 3 H 0.006705 -0.007819 -0.000155 -0.000012 0.000971 0.000007 4 H 0.006186 -0.000012 -0.000099 0.007278 -0.022218 -0.009070 5 H 0.000524 -0.000155 -0.000010 -0.000099 -0.008369 0.001676 6 C 0.539459 0.370664 -0.027000 -0.027382 -0.032775 -0.027254 7 C 5.116601 -0.060374 0.362964 0.371155 -0.021710 0.131698 8 H -0.060374 0.616197 -0.006794 0.005110 0.000006 0.000974 9 H 0.362964 -0.006794 0.573577 -0.043400 0.001678 -0.008377 10 H 0.371155 0.005110 -0.043400 0.568694 -0.009060 -0.022227 11 C -0.021710 0.000006 0.001678 -0.009060 5.050416 0.547307 12 C 0.131698 0.000974 -0.008377 -0.022227 0.547307 5.050468 13 H 0.001329 0.000009 -0.000047 0.000827 0.375247 -0.037285 14 H 0.001220 -0.000017 -0.000047 -0.000003 0.383278 -0.033276 15 H -0.015207 0.000817 -0.001551 0.001954 -0.033269 0.383290 16 H -0.014086 -0.000087 0.000389 -0.004220 -0.037292 0.375254 13 14 15 16 1 C 0.000698 -0.004096 0.000691 0.001001 2 C -0.014103 -0.015185 0.001223 0.001324 3 H -0.000087 0.000818 -0.000017 0.000009 4 H -0.004217 0.001954 -0.000003 0.000830 5 H 0.000388 -0.001544 -0.000047 -0.000047 6 C 0.001003 0.000692 -0.004112 0.000702 7 C 0.001329 0.001220 -0.015207 -0.014086 8 H 0.000009 -0.000017 0.000817 -0.000087 9 H -0.000047 -0.000047 -0.001551 0.000389 10 H 0.000827 -0.000003 0.001954 -0.004220 11 C 0.375247 0.383278 -0.033269 -0.037292 12 C -0.037285 -0.033276 0.383290 0.375254 13 H 0.572834 -0.041436 0.004648 -0.007970 14 H -0.041436 0.554936 -0.008055 0.004651 15 H 0.004648 -0.008055 0.554937 -0.041438 16 H -0.007970 0.004651 -0.041438 0.572849 Mulliken charges: 1 1 C -0.078174 2 C -0.348216 3 H 0.118953 4 H 0.159056 5 H 0.142865 6 C -0.078157 7 C -0.348251 8 H 0.118943 9 H 0.142866 10 H 0.159058 11 C -0.298717 12 C -0.298766 13 H 0.148162 14 H 0.156110 15 H 0.156139 16 H 0.148130 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040779 2 C -0.046295 6 C 0.040786 7 C -0.046327 11 C 0.005555 12 C 0.005502 APT charges: 1 1 C -0.509213 2 C -0.799277 3 H 0.487256 4 H 0.332601 5 H 0.511210 6 C -0.509170 7 C -0.799423 8 H 0.487148 9 H 0.511194 10 H 0.332705 11 C -0.854184 12 C -0.854223 13 H 0.446244 14 H 0.385393 15 H 0.385450 16 H 0.446289 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021957 2 C 0.044535 6 C -0.022023 7 C 0.044476 11 C -0.022547 12 C -0.022484 Electronic spatial extent (au): = 579.6307 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4832 Y= -0.0010 Z= 0.0609 Tot= 0.4870 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0592 YY= -35.5183 ZZ= -36.9775 XY= -0.0087 XZ= -2.7828 YZ= -0.0045 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2075 YY= 2.3334 ZZ= 0.8741 XY= -0.0087 XZ= -2.7828 YZ= -0.0045 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1000 YYY= -0.0076 ZZZ= 0.4365 XYY= -1.4304 XXY= 0.0016 XXZ= -1.3534 XZZ= -0.9383 YZZ= 0.0002 YYZ= -1.2266 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -382.2940 YYYY= -308.1152 ZZZZ= -105.2919 XXXY= -0.0430 XXXZ= -16.2804 YYYX= -0.0332 YYYZ= -0.0281 ZZZX= -3.3218 ZZZY= -0.0016 XXYY= -114.3294 XXZZ= -76.8987 YYZZ= -71.4260 XXYZ= -0.0081 YYXZ= -4.6738 ZZXY= -0.0017 N-N= 2.292742145211D+02 E-N=-1.000754097283D+03 KE= 2.323020657034D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185386 15.885326 2 O -10.185371 15.882250 3 O -10.179600 15.878136 4 O -10.178996 15.889245 5 O -10.171257 15.876292 6 O -10.170763 15.885920 7 O -0.806641 1.423232 8 O -0.739608 1.534047 9 O -0.715165 1.495425 10 O -0.616402 1.375935 11 O -0.579722 1.306132 12 O -0.514402 1.307183 13 O -0.487056 0.927906 14 O -0.463719 0.955514 15 O -0.419600 1.223936 16 O -0.405526 1.251560 17 O -0.399568 1.139034 18 O -0.367180 1.132892 19 O -0.351827 1.146648 20 O -0.338450 1.083497 21 O -0.334370 1.176002 22 O -0.226024 1.163148 23 O -0.210543 1.211773 24 V 0.004701 1.408265 25 V 0.025971 1.408467 26 V 0.093945 0.949142 27 V 0.110751 0.889413 28 V 0.136654 1.450061 29 V 0.141445 0.879361 30 V 0.146065 1.248176 31 V 0.156323 1.002434 32 V 0.175266 1.053534 33 V 0.204674 0.991880 34 V 0.204984 1.213955 35 V 0.238982 1.035631 36 V 0.251240 1.190008 37 V 0.296630 1.373517 38 V 0.329361 1.288213 39 V 0.366081 1.481852 40 V 0.431710 1.405763 41 V 0.474908 1.543859 42 V 0.507422 1.617589 43 V 0.518259 1.623975 44 V 0.562499 1.878161 45 V 0.565787 1.960752 46 V 0.577905 1.760144 47 V 0.611867 1.801397 48 V 0.632896 2.465563 49 V 0.641182 2.076658 50 V 0.651870 2.149586 51 V 0.689532 2.268641 52 V 0.696877 2.024048 53 V 0.758932 2.517580 54 V 0.763213 2.744586 55 V 0.824493 2.577265 56 V 0.850200 2.765524 57 V 0.865580 2.960925 58 V 0.866176 2.539919 59 V 0.871787 2.849467 60 V 0.884946 2.880841 61 V 0.898072 2.576070 62 V 0.939321 2.767109 63 V 0.962931 2.640472 64 V 0.970639 2.594700 65 V 0.991620 2.625610 66 V 1.026060 2.279656 67 V 1.071449 2.183043 68 V 1.102340 2.463914 69 V 1.132215 2.246364 70 V 1.187370 2.437096 71 V 1.260835 2.471008 72 V 1.276728 2.246252 73 V 1.403072 2.554603 74 V 1.458398 2.595524 75 V 1.501821 2.692451 76 V 1.567540 2.669138 77 V 1.637069 2.815284 78 V 1.644092 2.792818 79 V 1.729047 2.913385 80 V 1.769990 2.940900 81 V 1.803823 2.985405 82 V 1.934495 3.121577 83 V 1.942309 3.292653 84 V 1.974181 3.353031 85 V 1.975492 3.155579 86 V 2.027095 3.365680 87 V 2.058978 3.346185 88 V 2.074506 3.287416 89 V 2.094851 3.444112 90 V 2.150216 3.581786 91 V 2.209210 3.566339 92 V 2.218586 3.512172 93 V 2.237060 3.528450 94 V 2.282008 3.529326 95 V 2.291033 3.536682 96 V 2.453704 3.733799 97 V 2.544562 4.165717 98 V 2.578998 3.994863 99 V 2.618685 4.382009 100 V 2.619645 4.006216 101 V 2.703501 4.367585 102 V 2.716775 4.396131 103 V 2.876430 4.746495 104 V 3.057415 4.778955 105 V 4.140654 10.166648 106 V 4.239264 10.369181 107 V 4.282008 10.205679 108 V 4.311496 10.355185 109 V 4.445675 10.493145 110 V 4.544347 10.285232 Total kinetic energy from orbitals= 2.323020657034D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.791 -0.018 131.413 -8.678 -0.017 74.253 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 -0.019817604 -0.023495376 -0.003282020 2 6 0.022128989 0.000364697 0.001398857 3 1 0.002166297 0.000281362 -0.000142288 4 1 -0.005258765 0.000056489 0.001299583 5 1 -0.003419682 0.004525515 0.000300802 6 6 -0.019890663 0.023415917 -0.003272440 7 6 0.022117334 -0.000298109 0.001427458 8 1 0.002149945 -0.000276639 -0.000125556 9 1 -0.003401095 -0.004530645 0.000296610 10 1 -0.005276595 -0.000071594 0.001282685 11 6 -0.009342868 0.027113352 0.003667703 12 6 -0.009277726 -0.027133642 0.003654214 13 1 0.007367067 -0.001189062 -0.000635567 14 1 0.006194147 -0.002007044 -0.002619211 15 1 0.006221137 0.002042552 -0.002626137 16 1 0.007340082 0.001202225 -0.000624693 ------------------------------------------------------------------- Cartesian Forces: Max 0.027133642 RMS 0.010112330 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021668104 RMS 0.004640147 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 --- -0.04370 0.00187 0.00605 0.01278 0.01466 Eigenvalues --- 0.01568 0.02003 0.02460 0.03135 0.03232 Eigenvalues --- 0.03353 0.03404 0.04209 0.04764 0.05432 Eigenvalues --- 0.05515 0.05525 0.05699 0.06181 0.06396 Eigenvalues --- 0.06627 0.07474 0.07547 0.11818 0.11998 Eigenvalues --- 0.13164 0.16788 0.17480 0.35140 0.35301 Eigenvalues --- 0.35651 0.35969 0.36378 0.36432 0.36780 Eigenvalues --- 0.36890 0.37033 0.37186 0.37534 0.47083 Eigenvalues --- 0.47169 0.51028 Eigenvectors required to have negative eigenvalues: R11 R6 D39 D43 D21 1 -0.55901 -0.55901 0.20521 -0.20492 0.18377 D4 D24 D1 R12 A18 1 -0.18368 0.16597 -0.16588 0.12161 0.11366 RFO step: Lambda0=4.185593280D-03 Lambda=-8.08920054D-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)= 0.04883771 RMS(Int)= 0.00057504 Iteration 2 RMS(Cart)= 0.00065012 RMS(Int)= 0.00028473 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00028473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60729 0.01692 0.00000 0.00525 0.00501 2.61230 R2 2.05919 -0.00094 0.00000 -0.00112 -0.00112 2.05807 R3 2.66657 -0.01602 0.00000 -0.00816 -0.00862 2.65795 R4 2.05139 -0.00039 0.00000 -0.00312 -0.00312 2.04827 R5 2.04455 0.00409 0.00000 0.00783 0.00783 2.05238 R6 3.99631 0.00277 0.00000 0.20213 0.20227 4.19859 R7 2.60733 0.01691 0.00000 0.00521 0.00497 2.61230 R8 2.05920 -0.00094 0.00000 -0.00112 -0.00112 2.05808 R9 2.04456 0.00409 0.00000 0.00783 0.00783 2.05238 R10 2.05145 -0.00041 0.00000 -0.00317 -0.00317 2.04828 R11 3.99581 0.00280 0.00000 0.20255 0.20270 4.19850 R12 2.61109 0.02167 0.00000 0.00675 0.00720 2.61829 R13 2.04620 0.00252 0.00000 0.00474 0.00474 2.05095 R14 2.04720 0.00026 0.00000 0.00078 0.00078 2.04798 R15 2.04722 0.00025 0.00000 0.00075 0.00075 2.04798 R16 2.04621 0.00252 0.00000 0.00474 0.00474 2.05095 A1 2.09684 -0.00058 0.00000 -0.01840 -0.01853 2.07831 A2 2.10691 -0.00110 0.00000 0.01530 0.01506 2.12197 A3 2.06543 0.00140 0.00000 -0.00263 -0.00288 2.06255 A4 2.12522 -0.00247 0.00000 -0.01380 -0.01335 2.11187 A5 2.11116 -0.00177 0.00000 -0.00892 -0.00966 2.10150 A6 1.74378 0.00804 0.00000 0.02371 0.02330 1.76708 A7 1.97865 0.00131 0.00000 0.01623 0.01638 1.99502 A8 1.52550 -0.00026 0.00000 -0.03176 -0.03181 1.49369 A9 1.78128 -0.00080 0.00000 0.02259 0.02311 1.80439 A10 2.10699 -0.00111 0.00000 0.01527 0.01503 2.12201 A11 2.06537 0.00140 0.00000 -0.00261 -0.00286 2.06251 A12 2.09678 -0.00057 0.00000 -0.01837 -0.01850 2.07829 A13 2.11106 -0.00177 0.00000 -0.00888 -0.00961 2.10145 A14 2.12527 -0.00247 0.00000 -0.01381 -0.01336 2.11191 A15 1.74412 0.00804 0.00000 0.02360 0.02318 1.76730 A16 1.97857 0.00131 0.00000 0.01628 0.01643 1.99500 A17 1.78121 -0.00080 0.00000 0.02257 0.02309 1.80430 A18 1.52552 -0.00026 0.00000 -0.03184 -0.03189 1.49364 A19 1.91794 -0.00363 0.00000 -0.01048 -0.01028 1.90767 A20 1.56349 0.00477 0.00000 0.00943 0.00932 1.57280 A21 1.57260 0.00481 0.00000 0.00790 0.00774 1.58034 A22 2.11019 -0.00118 0.00000 -0.00654 -0.00679 2.10339 A23 2.10571 -0.00189 0.00000 -0.00828 -0.00803 2.09769 A24 1.99320 0.00094 0.00000 0.01360 0.01356 2.00675 A25 1.91800 -0.00362 0.00000 -0.01047 -0.01027 1.90774 A26 1.57195 0.00482 0.00000 0.00805 0.00789 1.57984 A27 1.56420 0.00475 0.00000 0.00918 0.00907 1.57327 A28 2.10577 -0.00189 0.00000 -0.00830 -0.00804 2.09773 A29 2.11008 -0.00118 0.00000 -0.00649 -0.00675 2.10333 A30 1.99319 0.00094 0.00000 0.01361 0.01356 2.00675 D1 2.73918 -0.00369 0.00000 0.04946 0.04950 2.78868 D2 0.01162 0.00451 0.00000 0.06459 0.06433 0.07595 D3 -1.91906 0.00055 0.00000 0.02357 0.02321 -1.89584 D4 -0.58443 -0.00532 0.00000 0.01232 0.01213 -0.57230 D5 2.97119 0.00288 0.00000 0.02744 0.02696 2.99815 D6 1.04052 -0.00108 0.00000 -0.01357 -0.01416 1.02636 D7 0.00024 0.00000 0.00000 -0.00006 -0.00006 0.00018 D8 -2.96232 0.00180 0.00000 0.03797 0.03849 -2.92383 D9 2.96302 -0.00180 0.00000 -0.03821 -0.03873 2.92429 D10 0.00046 0.00000 0.00000 -0.00018 -0.00018 0.00028 D11 -0.90954 0.00167 0.00000 0.02689 0.02662 -0.88292 D12 -3.05501 0.00173 0.00000 0.03234 0.03238 -3.02263 D13 1.23498 0.00083 0.00000 0.01881 0.01878 1.25376 D14 1.21639 -0.00045 0.00000 0.00853 0.00823 1.22462 D15 -0.92908 -0.00038 0.00000 0.01398 0.01399 -0.91509 D16 -2.92228 -0.00128 0.00000 0.00045 0.00039 -2.92188 D17 -3.08849 0.00080 0.00000 0.01934 0.01878 -3.06971 D18 1.04922 0.00087 0.00000 0.02479 0.02455 1.07377 D19 -0.94397 -0.00004 0.00000 0.01126 0.01095 -0.93303 D20 -2.97144 -0.00287 0.00000 -0.02719 -0.02671 -2.99814 D21 0.58456 0.00533 0.00000 -0.01233 -0.01215 0.57241 D22 -1.04065 0.00110 0.00000 0.01374 0.01432 -1.02633 D23 -0.01209 -0.00450 0.00000 -0.06421 -0.06396 -0.07605 D24 -2.73928 0.00370 0.00000 -0.04935 -0.04940 -2.78868 D25 1.91870 -0.00054 0.00000 -0.02328 -0.02293 1.89577 D26 0.90785 -0.00165 0.00000 -0.02668 -0.02640 0.88146 D27 -1.23647 -0.00082 0.00000 -0.01865 -0.01862 -1.25508 D28 3.05353 -0.00172 0.00000 -0.03218 -0.03222 3.02130 D29 3.08681 -0.00079 0.00000 -0.01912 -0.01856 3.06825 D30 0.94249 0.00004 0.00000 -0.01109 -0.01078 0.93171 D31 -1.05070 -0.00086 0.00000 -0.02463 -0.02439 -1.07509 D32 -1.21815 0.00046 0.00000 -0.00827 -0.00797 -1.22612 D33 2.92072 0.00129 0.00000 -0.00024 -0.00019 2.92053 D34 0.92753 0.00039 0.00000 -0.01378 -0.01380 0.91373 D35 0.00100 -0.00001 0.00000 -0.00016 -0.00016 0.00084 D36 1.78939 0.00266 0.00000 -0.00133 -0.00117 1.78822 D37 -1.77972 -0.00295 0.00000 -0.00136 -0.00128 -1.78101 D38 1.78082 0.00295 0.00000 0.00132 0.00125 1.78207 D39 -2.71397 0.00562 0.00000 0.00016 0.00024 -2.71373 D40 0.00010 0.00001 0.00000 0.00013 0.00013 0.00023 D41 -1.78814 -0.00265 0.00000 0.00119 0.00103 -1.78710 D42 0.00025 0.00001 0.00000 0.00003 0.00003 0.00028 D43 2.71433 -0.00559 0.00000 0.00000 -0.00009 2.71424 Item Value Threshold Converged? Maximum Force 0.021668 0.000450 NO RMS Force 0.004640 0.000300 NO Maximum Displacement 0.154651 0.001800 NO RMS Displacement 0.049267 0.001200 NO Predicted change in Energy=-1.997136D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309915 0.701465 -0.259081 2 6 0 -0.421149 1.426583 0.512434 3 1 0 -1.883267 1.214964 -1.029595 4 1 0 -0.081804 1.053947 1.472027 5 1 0 -0.347990 2.504355 0.400135 6 6 0 -1.307874 -0.705063 -0.259258 7 6 0 -0.417166 -1.427848 0.512214 8 1 0 -1.879532 -1.219995 -1.030076 9 1 0 -0.340927 -2.505373 0.399588 10 1 0 -0.079113 -1.054584 1.472025 11 6 0 1.526491 0.694909 -0.267140 12 6 0 1.528699 -0.690627 -0.266439 13 1 0 2.047004 1.247224 0.508695 14 1 0 1.372716 1.239156 -1.191613 15 1 0 1.376924 -1.236339 -1.190377 16 1 0 2.050811 -1.240436 0.510105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382367 0.000000 3 H 1.089085 2.135516 0.000000 4 H 2.151567 1.083897 3.086959 0.000000 5 H 2.147157 1.086073 2.462466 1.823045 0.000000 6 C 1.406529 2.434277 2.147324 2.755850 3.414168 7 C 2.434311 2.854434 3.392799 2.681980 3.934408 8 H 2.147302 3.392728 2.434962 3.829251 4.273396 9 H 3.414175 3.934393 4.273440 3.726396 5.009733 10 H 2.755959 2.682163 3.829351 2.108533 3.726566 11 C 2.836425 2.221797 3.532456 2.395876 2.689429 12 C 3.161598 2.981799 3.981858 2.942706 3.764863 13 H 3.486581 2.474664 4.220712 2.344609 2.707058 14 H 2.890543 2.481301 3.260101 3.040544 2.663685 15 H 3.441148 3.636452 4.082105 3.802853 4.415637 16 H 3.956906 3.636424 4.886372 3.276817 4.448573 6 7 8 9 10 6 C 0.000000 7 C 1.382371 0.000000 8 H 1.089087 2.135504 0.000000 9 H 2.147133 1.086074 2.462406 0.000000 10 H 2.151595 1.083902 3.086970 1.823035 0.000000 11 C 3.161267 2.981827 3.981197 3.764782 2.943363 12 C 2.836619 2.221752 3.532621 2.689311 2.395784 13 H 3.956815 3.637054 4.885968 4.449282 3.278216 14 H 3.440180 3.635879 4.080519 4.414747 3.803159 15 H 2.890913 2.480776 3.260440 2.662602 3.039977 16 H 3.487020 2.475083 4.221395 2.707894 2.344441 11 12 13 14 15 11 C 0.000000 12 C 1.385538 0.000000 13 H 1.085313 2.150521 0.000000 14 H 1.083745 2.145773 1.829147 0.000000 15 H 2.145800 1.083743 3.082846 2.475499 0.000000 16 H 2.150484 1.085316 2.487663 3.082861 1.829147 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 1.299296 -0.702961 -0.291247 2 6 0 0.426968 -1.427050 0.499752 3 1 0 1.854910 -1.217133 -1.074207 4 1 0 0.109321 -1.054000 1.466585 5 1 0 0.350130 -2.504742 0.389157 6 6 0 1.298840 0.703568 -0.291458 7 6 0 0.426205 1.427384 0.499457 8 1 0 1.853914 1.217829 -1.074744 9 1 0 0.348714 2.504991 0.388482 10 1 0 0.109012 1.054533 1.466522 11 6 0 -1.536587 -0.693200 -0.236657 12 6 0 -1.537214 0.692338 -0.235986 13 1 0 -2.040462 -1.244902 0.550516 14 1 0 -1.403883 -1.237650 -1.164270 15 1 0 -1.405267 1.237848 -1.163082 16 1 0 -2.041427 1.242761 0.551869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3575812 3.5906866 2.3237622 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 225.7437530904 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: "\\icnas4.cc.ic.ac.uk\mp1614\Desktop\TS\Exercise 1\butaethyl 3 MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.000018 -0.009347 0.000563 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) = -234.543479651 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 -0.005830171 -0.005329187 -0.000139019 2 6 0.006465470 0.000415154 -0.000745054 3 1 0.000674723 0.000048167 -0.000222523 4 1 -0.001505204 0.000096173 0.000691426 5 1 -0.001320066 0.001009657 0.000344987 6 6 -0.005845488 0.005306367 -0.000140024 7 6 0.006463638 -0.000399048 -0.000735231 8 1 0.000666668 -0.000047395 -0.000215060 9 1 -0.001315259 -0.001012551 0.000345307 10 1 -0.001511102 -0.000097526 0.000688535 11 6 -0.003164186 0.006860304 0.001228490 12 6 -0.003147111 -0.006866237 0.001214656 13 1 0.002426959 -0.000635792 -0.000354217 14 1 0.002257949 -0.000551619 -0.000803299 15 1 0.002266572 0.000565012 -0.000807566 16 1 0.002416608 0.000638521 -0.000351407 ------------------------------------------------------------------- Cartesian Forces: Max 0.006866237 RMS 0.002754158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005337814 RMS 0.001272548 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 0.00605 0.01277 0.01466 Eigenvalues --- 0.01640 0.02003 0.02460 0.03121 0.03231 Eigenvalues --- 0.03335 0.03404 0.04147 0.04762 0.05432 Eigenvalues --- 0.05512 0.05514 0.05704 0.06145 0.06396 Eigenvalues --- 0.06476 0.07387 0.07547 0.11813 0.11981 Eigenvalues --- 0.13157 0.16672 0.17476 0.35127 0.35301 Eigenvalues --- 0.35635 0.35968 0.36378 0.36418 0.36731 Eigenvalues --- 0.36890 0.37016 0.37186 0.37431 0.47017 Eigenvalues --- 0.47161 0.50959 Eigenvectors required to have negative eigenvalues: R6 R11 D39 D43 D21 1 -0.56564 -0.56563 0.20128 -0.20101 0.18065 D4 D24 D1 R12 A18 1 -0.18059 0.15648 -0.15638 0.11860 0.11595 RFO step: Lambda0=3.354470520D-04 Lambda=-1.00252723D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02463620 RMS(Int)= 0.00013954 Iteration 2 RMS(Cart)= 0.00014174 RMS(Int)= 0.00007838 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61230 0.00449 0.00000 0.00028 0.00024 2.61254 R2 2.05807 -0.00017 0.00000 -0.00004 -0.00004 2.05803 R3 2.65795 -0.00342 0.00000 0.00140 0.00132 2.65927 R4 2.04827 0.00011 0.00000 -0.00010 -0.00010 2.04817 R5 2.05238 0.00088 0.00000 0.00218 0.00218 2.05456 R6 4.19859 0.00120 0.00000 0.08644 0.08647 4.28506 R7 2.61230 0.00449 0.00000 0.00028 0.00024 2.61254 R8 2.05808 -0.00018 0.00000 -0.00005 -0.00005 2.05803 R9 2.05238 0.00088 0.00000 0.00218 0.00218 2.05456 R10 2.04828 0.00010 0.00000 -0.00011 -0.00011 2.04817 R11 4.19850 0.00121 0.00000 0.08665 0.08667 4.28518 R12 2.61829 0.00534 0.00000 0.00006 0.00014 2.61842 R13 2.05095 0.00059 0.00000 0.00169 0.00169 2.05263 R14 2.04798 0.00009 0.00000 0.00070 0.00070 2.04868 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 2.07831 -0.00006 0.00000 -0.00720 -0.00726 2.07105 A2 2.12197 -0.00044 0.00000 0.00742 0.00737 2.12933 A3 2.06255 0.00036 0.00000 -0.00437 -0.00446 2.05809 A4 2.11187 -0.00068 0.00000 -0.00541 -0.00532 2.10655 A5 2.10150 -0.00065 0.00000 -0.00599 -0.00627 2.09523 A6 1.76708 0.00241 0.00000 0.01290 0.01278 1.77986 A7 1.99502 0.00031 0.00000 0.00455 0.00457 1.99960 A8 1.49369 -0.00012 0.00000 -0.01390 -0.01388 1.47981 A9 1.80439 0.00007 0.00000 0.01675 0.01687 1.82126 A10 2.12201 -0.00044 0.00000 0.00741 0.00735 2.12937 A11 2.06251 0.00036 0.00000 -0.00434 -0.00444 2.05807 A12 2.07829 -0.00006 0.00000 -0.00718 -0.00725 2.07104 A13 2.10145 -0.00065 0.00000 -0.00595 -0.00623 2.09523 A14 2.11191 -0.00068 0.00000 -0.00542 -0.00533 2.10658 A15 1.76730 0.00241 0.00000 0.01275 0.01263 1.77993 A16 1.99500 0.00031 0.00000 0.00457 0.00460 1.99960 A17 1.80430 0.00007 0.00000 0.01678 0.01691 1.82120 A18 1.49364 -0.00012 0.00000 -0.01392 -0.01390 1.47974 A19 1.90767 -0.00086 0.00000 -0.00282 -0.00283 1.90483 A20 1.57280 0.00150 0.00000 0.00931 0.00933 1.58213 A21 1.58034 0.00149 0.00000 0.00942 0.00943 1.58977 A22 2.10339 -0.00053 0.00000 -0.00823 -0.00831 2.09509 A23 2.09769 -0.00055 0.00000 -0.00170 -0.00167 2.09602 A24 2.00675 0.00029 0.00000 0.00405 0.00395 2.01071 A25 1.90774 -0.00086 0.00000 -0.00287 -0.00288 1.90486 A26 1.57984 0.00150 0.00000 0.00963 0.00963 1.58948 A27 1.57327 0.00149 0.00000 0.00905 0.00907 1.58234 A28 2.09773 -0.00056 0.00000 -0.00172 -0.00168 2.09605 A29 2.10333 -0.00053 0.00000 -0.00818 -0.00826 2.09507 A30 2.00675 0.00029 0.00000 0.00405 0.00396 2.01071 D1 2.78868 -0.00113 0.00000 0.02094 0.02098 2.80966 D2 0.07595 0.00157 0.00000 0.03855 0.03847 0.11442 D3 -1.89584 0.00005 0.00000 0.01111 0.01105 -1.88479 D4 -0.57230 -0.00180 0.00000 -0.00163 -0.00167 -0.57397 D5 2.99815 0.00090 0.00000 0.01597 0.01583 3.01398 D6 1.02636 -0.00062 0.00000 -0.01147 -0.01160 1.01476 D7 0.00018 0.00000 0.00000 -0.00009 -0.00009 0.00009 D8 -2.92383 0.00071 0.00000 0.02253 0.02263 -2.90120 D9 2.92429 -0.00072 0.00000 -0.02283 -0.02293 2.90136 D10 0.00028 0.00000 0.00000 -0.00021 -0.00021 0.00007 D11 -0.88292 0.00050 0.00000 0.01556 0.01554 -0.86739 D12 -3.02263 0.00064 0.00000 0.02124 0.02129 -3.00134 D13 1.25376 0.00032 0.00000 0.01702 0.01703 1.27079 D14 1.22462 -0.00015 0.00000 0.00784 0.00778 1.23240 D15 -0.91509 0.00000 0.00000 0.01351 0.01353 -0.90155 D16 -2.92188 -0.00032 0.00000 0.00929 0.00927 -2.91261 D17 -3.06971 0.00015 0.00000 0.00972 0.00956 -3.06015 D18 1.07377 0.00029 0.00000 0.01539 0.01532 1.08908 D19 -0.93303 -0.00003 0.00000 0.01118 0.01105 -0.92198 D20 -2.99814 -0.00090 0.00000 -0.01590 -0.01575 -3.01390 D21 0.57241 0.00180 0.00000 0.00155 0.00159 0.57400 D22 -1.02633 0.00062 0.00000 0.01150 0.01163 -1.01470 D23 -0.07605 -0.00157 0.00000 -0.03835 -0.03827 -0.11432 D24 -2.78868 0.00113 0.00000 -0.02090 -0.02093 -2.80962 D25 1.89577 -0.00005 0.00000 -0.01096 -0.01089 1.88488 D26 0.88146 -0.00049 0.00000 -0.01484 -0.01481 0.86664 D27 -1.25508 -0.00032 0.00000 -0.01636 -0.01637 -1.27145 D28 3.02130 -0.00064 0.00000 -0.02058 -0.02063 3.00067 D29 3.06825 -0.00014 0.00000 -0.00901 -0.00884 3.05941 D30 0.93171 0.00003 0.00000 -0.01052 -0.01040 0.92131 D31 -1.07509 -0.00029 0.00000 -0.01474 -0.01466 -1.08975 D32 -1.22612 0.00015 0.00000 -0.00710 -0.00704 -1.23316 D33 2.92053 0.00032 0.00000 -0.00861 -0.00859 2.91193 D34 0.91373 0.00001 0.00000 -0.01283 -0.01286 0.90087 D35 0.00084 0.00000 0.00000 -0.00043 -0.00043 0.00041 D36 1.78822 0.00103 0.00000 0.00889 0.00891 1.79713 D37 -1.78101 -0.00104 0.00000 -0.00591 -0.00587 -1.78688 D38 1.78207 0.00104 0.00000 0.00539 0.00536 1.78743 D39 -2.71373 0.00208 0.00000 0.01470 0.01469 -2.69904 D40 0.00023 0.00000 0.00000 -0.00009 -0.00009 0.00014 D41 -1.78710 -0.00103 0.00000 -0.00952 -0.00954 -1.79664 D42 0.00028 0.00000 0.00000 -0.00021 -0.00021 0.00007 D43 2.71424 -0.00207 0.00000 -0.01500 -0.01499 2.69925 Item Value Threshold Converged? Maximum Force 0.005338 0.000450 NO RMS Force 0.001273 0.000300 NO Maximum Displacement 0.083778 0.001800 NO RMS Displacement 0.024623 0.001200 NO Predicted change in Energy=-3.420773D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333860 0.701719 -0.244643 2 6 0 -0.438515 1.435626 0.511022 3 1 0 -1.901572 1.210867 -1.022155 4 1 0 -0.088287 1.065617 1.467659 5 1 0 -0.388101 2.515807 0.398198 6 6 0 -1.331848 -0.705506 -0.244680 7 6 0 -0.434493 -1.436932 0.511008 8 1 0 -1.898057 -1.216219 -1.022264 9 1 0 -0.380963 -2.516949 0.398047 10 1 0 -0.085395 -1.066039 1.467716 11 6 0 1.556388 0.695016 -0.272340 12 6 0 1.558504 -0.690593 -0.271959 13 1 0 2.079244 1.239783 0.508490 14 1 0 1.417049 1.238132 -1.200196 15 1 0 1.420896 -1.234670 -1.199507 16 1 0 2.082916 -1.233320 0.509249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382494 0.000000 3 H 1.089061 2.131123 0.000000 4 H 2.148453 1.083845 3.083549 0.000000 5 H 2.144439 1.087227 2.451707 1.826660 0.000000 6 C 1.407226 2.439995 2.145120 2.759606 3.417720 7 C 2.440020 2.872561 3.393192 2.701442 3.954621 8 H 2.145110 3.393156 2.427088 3.831678 4.269157 9 H 3.417730 3.954607 4.269172 3.750267 5.032761 10 H 2.759675 2.701534 3.831744 2.131658 3.750350 11 C 2.890388 2.267554 3.575726 2.422787 2.746988 12 C 3.210147 3.020257 4.018764 2.970263 3.810431 13 H 3.536382 2.525366 4.265045 2.376664 2.779963 14 H 2.961135 2.531875 3.323505 3.068101 2.728714 15 H 3.500007 3.676112 4.129274 3.831805 4.459956 16 H 3.998385 3.671633 4.918881 3.304206 4.491571 6 7 8 9 10 6 C 0.000000 7 C 1.382496 0.000000 8 H 1.089062 2.131117 0.000000 9 H 2.144436 1.087226 2.451684 0.000000 10 H 2.148472 1.083846 3.083553 1.826661 0.000000 11 C 3.210006 3.020338 4.018507 3.810442 2.970617 12 C 2.890519 2.267619 3.575899 2.747001 2.422774 13 H 3.998370 3.672013 4.918748 4.491976 3.304935 14 H 3.499597 3.675921 4.128611 4.459580 3.832009 15 H 2.961303 2.531648 3.323734 2.728207 3.067805 16 H 3.536610 2.525630 4.265439 2.780426 2.376597 11 12 13 14 15 11 C 0.000000 12 C 1.385610 0.000000 13 H 1.086206 2.146304 0.000000 14 H 1.084115 2.145137 1.832515 0.000000 15 H 2.145154 1.084113 3.077920 2.472805 0.000000 16 H 2.146297 1.086208 2.473105 3.077930 1.832517 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 1.318242 -0.703622 -0.290956 2 6 0 0.445852 -1.436231 0.492313 3 1 0 1.860732 -1.213607 -1.085736 4 1 0 0.126127 -1.065682 1.459365 5 1 0 0.390427 -2.516345 0.381215 6 6 0 1.318210 0.703604 -0.291061 7 6 0 0.445870 1.436330 0.492158 8 1 0 1.860628 1.213481 -1.085960 9 1 0 0.390365 2.516415 0.380820 10 1 0 0.126236 1.065976 1.459315 11 6 0 -1.571453 -0.692850 -0.228567 12 6 0 -1.571606 0.692760 -0.228249 13 1 0 -2.070486 -1.236842 0.568228 14 1 0 -1.461861 -1.236207 -1.160264 15 1 0 -1.462208 1.236598 -1.159685 16 1 0 -2.070654 1.236263 0.568872 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3391752 3.4763335 2.2652601 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 224.2198281897 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: "\\icnas4.cc.ic.ac.uk\mp1614\Desktop\TS\Exercise 1\butaethyl 3 MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000005 -0.003615 0.000136 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) = -234.543869283 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 -0.000622958 -0.000423322 -0.000204268 2 6 0.000436180 0.000147823 -0.000123325 3 1 -0.000102352 0.000009079 0.000067333 4 1 -0.000134262 0.000099435 0.000172120 5 1 -0.000057299 0.000046229 0.000129957 6 6 -0.000625290 0.000416124 -0.000202950 7 6 0.000436164 -0.000143914 -0.000123356 8 1 -0.000103234 -0.000009859 0.000068156 9 1 -0.000058534 -0.000046498 0.000131735 10 1 -0.000135785 -0.000098089 0.000171697 11 6 -0.000149210 0.000589262 0.000137330 12 6 -0.000151052 -0.000589333 0.000130269 13 1 0.000279978 -0.000046579 -0.000113310 14 1 0.000353089 -0.000045612 -0.000063122 15 1 0.000357949 0.000049449 -0.000065866 16 1 0.000276614 0.000045806 -0.000112400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625290 RMS 0.000253492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000663882 RMS 0.000183061 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 --- -0.03995 0.00187 0.00605 0.01262 0.01465 Eigenvalues --- 0.01780 0.02003 0.02459 0.03084 0.03229 Eigenvalues --- 0.03294 0.03403 0.04055 0.04760 0.05432 Eigenvalues --- 0.05458 0.05513 0.05719 0.06035 0.06344 Eigenvalues --- 0.06395 0.07329 0.07545 0.11805 0.11958 Eigenvalues --- 0.13145 0.16541 0.17472 0.35104 0.35301 Eigenvalues --- 0.35605 0.35968 0.36378 0.36391 0.36655 Eigenvalues --- 0.36890 0.36999 0.37186 0.37357 0.46948 Eigenvalues --- 0.47152 0.50901 Eigenvectors required to have negative eigenvalues: R11 R6 D39 D43 D21 1 0.57154 0.57149 -0.19806 0.19803 -0.17731 D4 D24 D1 A18 A8 1 0.17730 -0.14532 0.14522 -0.11770 -0.11765 RFO step: Lambda0=2.688531545D-07 Lambda=-3.01127681D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00492201 RMS(Int)= 0.00000779 Iteration 2 RMS(Cart)= 0.00000755 RMS(Int)= 0.00000352 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61254 0.00066 0.00000 0.00095 0.00095 2.61348 R2 2.05803 0.00001 0.00000 0.00005 0.00005 2.05807 R3 2.65927 -0.00019 0.00000 0.00003 0.00002 2.65930 R4 2.04817 0.00007 0.00000 0.00030 0.00030 2.04847 R5 2.05456 0.00003 0.00000 0.00013 0.00013 2.05470 R6 4.28506 0.00046 0.00000 0.00898 0.00898 4.29404 R7 2.61254 0.00066 0.00000 0.00096 0.00096 2.61350 R8 2.05803 0.00001 0.00000 0.00004 0.00004 2.05807 R9 2.05456 0.00003 0.00000 0.00014 0.00014 2.05470 R10 2.04817 0.00007 0.00000 0.00031 0.00031 2.04848 R11 4.28518 0.00047 0.00000 0.00880 0.00880 4.29398 R12 2.61842 0.00057 0.00000 0.00075 0.00075 2.61917 R13 2.05263 0.00003 0.00000 0.00016 0.00016 2.05279 R14 2.04868 -0.00001 0.00000 0.00014 0.00014 2.04882 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 2.07105 0.00009 0.00000 -0.00004 -0.00004 2.07101 A2 2.12933 -0.00013 0.00000 0.00077 0.00076 2.13009 A3 2.05809 0.00003 0.00000 -0.00030 -0.00030 2.05779 A4 2.10655 -0.00004 0.00000 -0.00065 -0.00065 2.10590 A5 2.09523 -0.00007 0.00000 -0.00052 -0.00054 2.09470 A6 1.77986 0.00044 0.00000 0.00384 0.00383 1.78369 A7 1.99960 -0.00003 0.00000 -0.00090 -0.00090 1.99870 A8 1.47981 -0.00012 0.00000 -0.00195 -0.00195 1.47786 A9 1.82126 -0.00004 0.00000 0.00253 0.00253 1.82379 A10 2.12937 -0.00013 0.00000 0.00074 0.00074 2.13010 A11 2.05807 0.00004 0.00000 -0.00029 -0.00029 2.05779 A12 2.07104 0.00009 0.00000 -0.00003 -0.00003 2.07101 A13 2.09523 -0.00007 0.00000 -0.00052 -0.00053 2.09469 A14 2.10658 -0.00004 0.00000 -0.00068 -0.00068 2.10590 A15 1.77993 0.00044 0.00000 0.00378 0.00378 1.78370 A16 1.99960 -0.00003 0.00000 -0.00090 -0.00090 1.99870 A17 1.82120 -0.00004 0.00000 0.00258 0.00258 1.82378 A18 1.47974 -0.00012 0.00000 -0.00187 -0.00187 1.47787 A19 1.90483 -0.00011 0.00000 -0.00027 -0.00027 1.90456 A20 1.58213 0.00017 0.00000 0.00250 0.00250 1.58463 A21 1.58977 0.00022 0.00000 0.00354 0.00354 1.59331 A22 2.09509 -0.00005 0.00000 -0.00150 -0.00151 2.09358 A23 2.09602 -0.00005 0.00000 -0.00039 -0.00040 2.09562 A24 2.01071 -0.00001 0.00000 -0.00050 -0.00051 2.01020 A25 1.90486 -0.00011 0.00000 -0.00027 -0.00028 1.90458 A26 1.58948 0.00022 0.00000 0.00378 0.00378 1.59325 A27 1.58234 0.00017 0.00000 0.00236 0.00236 1.58470 A28 2.09605 -0.00005 0.00000 -0.00043 -0.00043 2.09562 A29 2.09507 -0.00005 0.00000 -0.00149 -0.00150 2.09357 A30 2.01071 -0.00001 0.00000 -0.00051 -0.00052 2.01019 D1 2.80966 -0.00023 0.00000 -0.00530 -0.00529 2.80436 D2 0.11442 0.00012 0.00000 0.00027 0.00027 0.11469 D3 -1.88479 -0.00012 0.00000 -0.00546 -0.00546 -1.89026 D4 -0.57397 -0.00025 0.00000 -0.00328 -0.00329 -0.57726 D5 3.01398 0.00010 0.00000 0.00228 0.00228 3.01626 D6 1.01476 -0.00014 0.00000 -0.00345 -0.00345 1.01131 D7 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D8 -2.90120 0.00002 0.00000 -0.00209 -0.00209 -2.90329 D9 2.90136 -0.00002 0.00000 0.00194 0.00194 2.90329 D10 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00001 D11 -0.86739 0.00006 0.00000 0.00352 0.00352 -0.86387 D12 -3.00134 0.00007 0.00000 0.00417 0.00417 -2.99716 D13 1.27079 0.00007 0.00000 0.00453 0.00453 1.27532 D14 1.23240 0.00001 0.00000 0.00255 0.00255 1.23495 D15 -0.90155 0.00002 0.00000 0.00320 0.00320 -0.89835 D16 -2.91261 0.00002 0.00000 0.00356 0.00355 -2.90906 D17 -3.06015 -0.00005 0.00000 0.00119 0.00119 -3.05896 D18 1.08908 -0.00004 0.00000 0.00184 0.00184 1.09092 D19 -0.92198 -0.00004 0.00000 0.00220 0.00219 -0.91978 D20 -3.01390 -0.00010 0.00000 -0.00236 -0.00236 -3.01626 D21 0.57400 0.00026 0.00000 0.00329 0.00329 0.57728 D22 -1.01470 0.00015 0.00000 0.00339 0.00340 -1.01130 D23 -0.11432 -0.00012 0.00000 -0.00038 -0.00038 -0.11470 D24 -2.80962 0.00023 0.00000 0.00527 0.00527 -2.80435 D25 1.88488 0.00012 0.00000 0.00537 0.00537 1.89025 D26 0.86664 -0.00006 0.00000 -0.00282 -0.00282 0.86382 D27 -1.27145 -0.00007 0.00000 -0.00388 -0.00388 -1.27533 D28 3.00067 -0.00007 0.00000 -0.00352 -0.00352 2.99715 D29 3.05941 0.00005 0.00000 -0.00049 -0.00049 3.05892 D30 0.92131 0.00004 0.00000 -0.00156 -0.00155 0.91976 D31 -1.08975 0.00004 0.00000 -0.00119 -0.00119 -1.09094 D32 -1.23316 -0.00001 0.00000 -0.00183 -0.00183 -1.23499 D33 2.91193 -0.00001 0.00000 -0.00290 -0.00290 2.90904 D34 0.90087 -0.00002 0.00000 -0.00253 -0.00253 0.89834 D35 0.00041 0.00000 0.00000 -0.00039 -0.00039 0.00002 D36 1.79713 0.00017 0.00000 0.00395 0.00395 1.80108 D37 -1.78688 -0.00011 0.00000 -0.00244 -0.00244 -1.78932 D38 1.78743 0.00011 0.00000 0.00183 0.00183 1.78926 D39 -2.69904 0.00028 0.00000 0.00617 0.00617 -2.69287 D40 0.00014 0.00000 0.00000 -0.00022 -0.00022 -0.00008 D41 -1.79664 -0.00017 0.00000 -0.00445 -0.00445 -1.80109 D42 0.00007 0.00000 0.00000 -0.00011 -0.00011 -0.00004 D43 2.69925 -0.00028 0.00000 -0.00650 -0.00650 2.69275 Item Value Threshold Converged? Maximum Force 0.000664 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.019680 0.001800 NO RMS Displacement 0.004920 0.001200 NO Predicted change in Energy=-1.493358D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337984 0.701676 -0.243719 2 6 0 -0.440185 1.436811 0.508749 3 1 0 -1.910017 1.210478 -1.018320 4 1 0 -0.089158 1.068336 1.465867 5 1 0 -0.392689 2.517232 0.396267 6 6 0 -1.335961 -0.705562 -0.243648 7 6 0 -0.436047 -1.438050 0.508891 8 1 0 -1.906524 -1.216081 -1.018203 9 1 0 -0.385456 -2.518340 0.396508 10 1 0 -0.086093 -1.068486 1.465984 11 6 0 1.560848 0.695205 -0.271807 12 6 0 1.562830 -0.690801 -0.271712 13 1 0 2.084160 1.238387 0.509937 14 1 0 1.427463 1.238199 -1.200694 15 1 0 1.430964 -1.234297 -1.200522 16 1 0 2.087758 -1.232370 0.510069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382996 0.000000 3 H 1.089086 2.131567 0.000000 4 H 2.148649 1.084006 3.083329 0.000000 5 H 2.144624 1.087298 2.451724 1.826328 0.000000 6 C 1.407239 2.440959 2.144963 2.761100 3.418429 7 C 2.440971 2.874864 3.394062 2.705199 3.957122 8 H 2.144960 3.394050 2.426561 3.833012 4.269666 9 H 3.418436 3.957122 4.269673 3.754406 5.035577 10 H 2.761121 2.705216 3.833033 2.136824 3.754420 11 C 2.898975 2.272307 3.587435 2.425131 2.753618 12 C 3.217840 3.024553 4.029013 2.973686 3.815983 13 H 3.545014 2.532131 4.276657 2.380343 2.789829 14 H 2.975123 2.539637 3.342575 3.072385 2.738461 15 H 3.511486 3.682068 4.143944 3.836994 4.466477 16 H 4.005551 3.676279 4.928051 3.308438 4.497231 6 7 8 9 10 6 C 0.000000 7 C 1.383003 0.000000 8 H 1.089085 2.131570 0.000000 9 H 2.144626 1.087298 2.451720 0.000000 10 H 2.148657 1.084007 3.083332 1.826328 0.000000 11 C 3.217832 3.024542 4.028993 3.815969 2.973708 12 C 2.898964 2.272274 3.587420 2.753586 2.425114 13 H 4.005503 3.676242 4.928000 4.497207 3.308426 14 H 3.511504 3.682073 4.143943 4.466466 3.837033 15 H 2.975070 2.539555 3.342514 2.738367 3.072330 16 H 3.545062 2.532172 4.276701 2.789875 2.380390 11 12 13 14 15 11 C 0.000000 12 C 1.386007 0.000000 13 H 1.086290 2.145816 0.000000 14 H 1.084189 2.145314 1.832351 0.000000 15 H 2.145311 1.084189 3.076768 2.472498 0.000000 16 H 2.145813 1.086291 2.470760 3.076754 1.832350 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 1.322058 -0.703583 -0.290219 2 6 0 0.447264 -1.437419 0.490100 3 1 0 1.868811 -1.213228 -1.082325 4 1 0 0.126936 -1.068400 1.457717 5 1 0 0.394753 -2.517778 0.379267 6 6 0 1.322008 0.703656 -0.290222 7 6 0 0.447158 1.437445 0.490092 8 1 0 1.868721 1.213333 -1.082334 9 1 0 0.394581 2.517799 0.379245 10 1 0 0.126867 1.068423 1.457722 11 6 0 -1.576217 -0.693048 -0.227406 12 6 0 -1.576255 0.692959 -0.227383 13 1 0 -2.075521 -1.235455 0.570414 14 1 0 -1.472783 -1.236278 -1.159966 15 1 0 -1.472814 1.236220 -1.159924 16 1 0 -2.075655 1.235305 0.570419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3388544 3.4596050 2.2561401 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 223.9906029748 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= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp1614\Desktop\TS\Exercise 1\butaethyl 3 MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000166 -0.000005 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) = -234.543885355 A.U. after 9 cycles NFock= 9 Conv=0.47D-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 -0.000052714 -0.000008823 -0.000015054 2 6 -0.000036374 -0.000027360 -0.000014389 3 1 -0.000009761 0.000007755 0.000016888 4 1 0.000004153 0.000015736 -0.000012678 5 1 0.000032890 -0.000001947 0.000025021 6 6 -0.000050264 0.000004406 -0.000013065 7 6 -0.000040458 0.000031501 -0.000015073 8 1 -0.000009921 -0.000008071 0.000016860 9 1 0.000033040 0.000002184 0.000024985 10 1 0.000003694 -0.000015835 -0.000013172 11 6 0.000047603 -0.000011792 0.000011989 12 6 0.000048245 0.000011928 0.000008070 13 1 -0.000006592 0.000025095 -0.000018518 14 1 0.000021631 -0.000008973 0.000007835 15 1 0.000025711 0.000010081 0.000007011 16 1 -0.000010883 -0.000025883 -0.000016707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052714 RMS 0.000022688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089636 RMS 0.000023175 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 --- -0.04112 0.00188 0.00605 0.01327 0.01466 Eigenvalues --- 0.01786 0.02003 0.02459 0.03093 0.03229 Eigenvalues --- 0.03264 0.03403 0.04108 0.04759 0.05263 Eigenvalues --- 0.05432 0.05513 0.05699 0.05985 0.06340 Eigenvalues --- 0.06395 0.07361 0.07545 0.11805 0.11938 Eigenvalues --- 0.13144 0.16287 0.17470 0.35094 0.35301 Eigenvalues --- 0.35588 0.35968 0.36378 0.36386 0.36631 Eigenvalues --- 0.36890 0.36998 0.37186 0.37360 0.46928 Eigenvalues --- 0.47150 0.50906 Eigenvectors required to have negative eigenvalues: R6 R11 D39 D43 D21 1 -0.57601 -0.57592 0.19346 -0.19338 0.17383 D4 D24 D1 A8 A18 1 -0.17381 0.14123 -0.14109 0.12086 0.12083 RFO step: Lambda0=5.339001113D-08 Lambda=-4.96701523D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058767 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61348 0.00003 0.00000 0.00014 0.00014 2.61363 R2 2.05807 0.00000 0.00000 -0.00002 -0.00002 2.05806 R3 2.65930 -0.00002 0.00000 -0.00006 -0.00006 2.65924 R4 2.04847 -0.00002 0.00000 -0.00003 -0.00003 2.04844 R5 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R6 4.29404 0.00006 0.00000 -0.00028 -0.00028 4.29376 R7 2.61350 0.00003 0.00000 0.00013 0.00013 2.61363 R8 2.05807 0.00000 0.00000 -0.00002 -0.00002 2.05806 R9 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R10 2.04848 -0.00002 0.00000 -0.00003 -0.00003 2.04844 R11 4.29398 0.00006 0.00000 -0.00024 -0.00024 4.29373 R12 2.61917 0.00001 0.00000 0.00012 0.00012 2.61929 R13 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 R14 2.04882 -0.00001 0.00000 0.00000 0.00000 2.04882 R15 2.04882 -0.00001 0.00000 0.00000 0.00000 2.04882 R16 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 A1 2.07101 0.00001 0.00000 0.00005 0.00005 2.07107 A2 2.13009 -0.00004 0.00000 -0.00020 -0.00020 2.12990 A3 2.05779 0.00002 0.00000 0.00020 0.00020 2.05800 A4 2.10590 0.00001 0.00000 -0.00010 -0.00010 2.10580 A5 2.09470 0.00000 0.00000 0.00022 0.00022 2.09492 A6 1.78369 0.00009 0.00000 0.00084 0.00084 1.78453 A7 1.99870 -0.00001 0.00000 -0.00034 -0.00034 1.99837 A8 1.47786 -0.00005 0.00000 -0.00030 -0.00030 1.47755 A9 1.82379 -0.00004 0.00000 -0.00017 -0.00017 1.82361 A10 2.13010 -0.00004 0.00000 -0.00021 -0.00021 2.12990 A11 2.05779 0.00002 0.00000 0.00021 0.00021 2.05800 A12 2.07101 0.00001 0.00000 0.00006 0.00006 2.07107 A13 2.09469 0.00000 0.00000 0.00023 0.00023 2.09492 A14 2.10590 0.00001 0.00000 -0.00010 -0.00010 2.10580 A15 1.78370 0.00009 0.00000 0.00082 0.00082 1.78452 A16 1.99870 -0.00001 0.00000 -0.00033 -0.00033 1.99837 A17 1.82378 -0.00004 0.00000 -0.00018 -0.00018 1.82361 A18 1.47787 -0.00005 0.00000 -0.00031 -0.00031 1.47756 A19 1.90456 -0.00002 0.00000 -0.00008 -0.00008 1.90448 A20 1.58463 0.00000 0.00000 -0.00004 -0.00004 1.58459 A21 1.59331 0.00002 0.00000 0.00059 0.00059 1.59390 A22 2.09358 0.00001 0.00000 0.00026 0.00026 2.09384 A23 2.09562 0.00000 0.00000 -0.00023 -0.00023 2.09540 A24 2.01020 -0.00001 0.00000 -0.00024 -0.00024 2.00996 A25 1.90458 -0.00002 0.00000 -0.00010 -0.00010 1.90448 A26 1.59325 0.00003 0.00000 0.00065 0.00065 1.59391 A27 1.58470 0.00000 0.00000 -0.00012 -0.00012 1.58458 A28 2.09562 0.00000 0.00000 -0.00022 -0.00022 2.09539 A29 2.09357 0.00001 0.00000 0.00027 0.00027 2.09384 A30 2.01019 -0.00001 0.00000 -0.00024 -0.00024 2.00996 D1 2.80436 -0.00002 0.00000 -0.00092 -0.00092 2.80344 D2 0.11469 0.00000 0.00000 -0.00030 -0.00030 0.11439 D3 -1.89026 -0.00002 0.00000 -0.00081 -0.00081 -1.89106 D4 -0.57726 -0.00002 0.00000 -0.00059 -0.00059 -0.57785 D5 3.01626 -0.00001 0.00000 0.00003 0.00003 3.01629 D6 1.01131 -0.00003 0.00000 -0.00048 -0.00048 1.01083 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.90329 0.00001 0.00000 -0.00032 -0.00032 -2.90361 D9 2.90329 -0.00001 0.00000 0.00031 0.00031 2.90361 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -0.86387 0.00000 0.00000 0.00028 0.00028 -0.86359 D12 -2.99716 -0.00001 0.00000 0.00004 0.00004 -2.99713 D13 1.27532 0.00001 0.00000 0.00027 0.00027 1.27558 D14 1.23495 0.00000 0.00000 0.00014 0.00014 1.23508 D15 -0.89835 -0.00001 0.00000 -0.00010 -0.00010 -0.89846 D16 -2.90906 0.00001 0.00000 0.00012 0.00012 -2.90893 D17 -3.05896 -0.00002 0.00000 -0.00028 -0.00028 -3.05925 D18 1.09092 -0.00003 0.00000 -0.00053 -0.00053 1.09040 D19 -0.91978 -0.00002 0.00000 -0.00030 -0.00030 -0.92008 D20 -3.01626 0.00001 0.00000 -0.00004 -0.00004 -3.01630 D21 0.57728 0.00002 0.00000 0.00056 0.00056 0.57784 D22 -1.01130 0.00003 0.00000 0.00046 0.00046 -1.01084 D23 -0.11470 0.00000 0.00000 0.00030 0.00030 -0.11440 D24 -2.80435 0.00002 0.00000 0.00090 0.00090 -2.80345 D25 1.89025 0.00002 0.00000 0.00080 0.00080 1.89105 D26 0.86382 0.00000 0.00000 -0.00018 -0.00018 0.86364 D27 -1.27533 0.00000 0.00000 -0.00019 -0.00019 -1.27553 D28 2.99715 0.00001 0.00000 0.00003 0.00003 2.99718 D29 3.05892 0.00002 0.00000 0.00039 0.00039 3.05931 D30 0.91976 0.00002 0.00000 0.00038 0.00038 0.92014 D31 -1.09094 0.00003 0.00000 0.00060 0.00060 -1.09034 D32 -1.23499 0.00000 0.00000 -0.00004 -0.00004 -1.23503 D33 2.90904 -0.00001 0.00000 -0.00004 -0.00004 2.90899 D34 0.89834 0.00001 0.00000 0.00018 0.00018 0.89852 D35 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D36 1.80108 0.00002 0.00000 0.00059 0.00059 1.80167 D37 -1.78932 0.00001 0.00000 0.00004 0.00004 -1.78928 D38 1.78926 -0.00001 0.00000 -0.00003 -0.00003 1.78923 D39 -2.69287 0.00000 0.00000 0.00061 0.00061 -2.69226 D40 -0.00008 0.00000 0.00000 0.00006 0.00006 -0.00002 D41 -1.80109 -0.00001 0.00000 -0.00063 -0.00063 -1.80172 D42 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D43 2.69275 0.00000 0.00000 -0.00054 -0.00054 2.69221 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002245 0.001800 NO RMS Displacement 0.000588 0.001200 YES Predicted change in Energy=-2.216541D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338531 0.701650 -0.243761 2 6 0 -0.440121 1.436600 0.508301 3 1 0 -1.911199 1.210639 -1.017756 4 1 0 -0.089063 1.068132 1.465392 5 1 0 -0.392378 2.517040 0.396106 6 6 0 -1.336508 -0.705557 -0.243682 7 6 0 -0.435988 -1.437835 0.508463 8 1 0 -1.907713 -1.216278 -1.017618 9 1 0 -0.385137 -2.518146 0.396401 10 1 0 -0.085987 -1.068241 1.465506 11 6 0 1.561106 0.695240 -0.271555 12 6 0 1.563083 -0.690830 -0.271503 13 1 0 2.084084 1.238633 0.510258 14 1 0 1.428566 1.238050 -1.200668 15 1 0 1.432069 -1.234083 -1.200573 16 1 0 2.087624 -1.232676 0.510337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383072 0.000000 3 H 1.089076 2.131661 0.000000 4 H 2.148647 1.083989 3.083263 0.000000 5 H 2.144825 1.087298 2.452041 1.826118 0.000000 6 C 1.407208 2.440865 2.145057 2.760983 3.418456 7 C 2.440864 2.874438 3.394113 2.704799 3.956711 8 H 2.145057 3.394115 2.426920 3.832930 4.269955 9 H 3.418458 3.956711 4.269959 3.753904 5.035192 10 H 2.760973 2.704788 3.832921 2.136375 3.753895 11 C 2.899777 2.272158 3.588781 2.424683 2.753330 12 C 3.218561 3.024381 4.030275 2.973271 3.815752 13 H 3.545588 2.531958 4.277604 2.379899 2.789305 14 H 2.976612 2.540077 3.344882 3.072449 2.738858 15 H 3.512659 3.682105 4.145785 3.836848 4.466421 16 H 4.006097 3.676212 4.929040 3.308143 4.497091 6 7 8 9 10 6 C 0.000000 7 C 1.383072 0.000000 8 H 1.089076 2.131662 0.000000 9 H 2.144829 1.087298 2.452049 0.000000 10 H 2.148644 1.083989 3.083262 1.826117 0.000000 11 C 3.218567 3.024371 4.030287 3.815741 2.973240 12 C 2.899762 2.272147 3.588761 2.753315 2.424680 13 H 4.006090 3.676173 4.929040 4.497045 3.308077 14 H 3.512700 3.682125 4.145840 4.466448 3.836839 15 H 2.976575 2.540070 3.344836 2.738866 3.072455 16 H 3.545572 2.531938 4.277573 2.789259 2.379909 11 12 13 14 15 11 C 0.000000 12 C 1.386071 0.000000 13 H 1.086285 2.146024 0.000000 14 H 1.084186 2.145231 1.832204 0.000000 15 H 2.145230 1.084186 3.076750 2.472135 0.000000 16 H 2.146028 1.086284 2.471311 3.076748 1.832203 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 1.322584 -0.703591 -0.290013 2 6 0 0.447026 -1.437219 0.489780 3 1 0 1.870104 -1.213438 -1.081446 4 1 0 0.126519 -1.068201 1.457320 5 1 0 0.394268 -2.517596 0.379233 6 6 0 1.322569 0.703617 -0.290007 7 6 0 0.446994 1.437218 0.489792 8 1 0 1.870080 1.213483 -1.081434 9 1 0 0.394211 2.517595 0.379266 10 1 0 0.126491 1.068174 1.457324 11 6 0 -1.576496 -0.693046 -0.227342 12 6 0 -1.576497 0.693025 -0.227363 13 1 0 -2.075606 -1.235652 0.570457 14 1 0 -1.473777 -1.236093 -1.160085 15 1 0 -1.473755 1.236042 -1.160120 16 1 0 -2.075621 1.235660 0.570408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3400391 3.4584504 2.2556461 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 223.9832864268 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: "\\icnas4.cc.ic.ac.uk\mp1614\Desktop\TS\Exercise 1\butaethyl 3 MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000051 0.000012 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=0.30D-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 -0.000008986 0.000004976 -0.000000077 2 6 -0.000004368 -0.000009178 -0.000003243 3 1 -0.000000915 0.000000550 0.000001167 4 1 0.000003941 -0.000002928 -0.000003837 5 1 0.000008873 -0.000000371 0.000002402 6 6 -0.000009503 -0.000005256 0.000000199 7 6 -0.000004117 0.000009631 -0.000003001 8 1 -0.000000913 -0.000000590 0.000001178 9 1 0.000008544 0.000000415 0.000002077 10 1 0.000003938 0.000002646 -0.000003565 11 6 0.000007786 -0.000001652 0.000002984 12 6 0.000006914 0.000001512 0.000002351 13 1 -0.000005369 0.000004572 -0.000000117 14 1 -0.000000587 -0.000003488 0.000000675 15 1 0.000000308 0.000003479 0.000000524 16 1 -0.000005546 -0.000004318 0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009631 RMS 0.000004448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019636 RMS 0.000004832 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 --- -0.03991 0.00190 0.00605 0.01420 0.01466 Eigenvalues --- 0.01782 0.02003 0.02459 0.03141 0.03217 Eigenvalues --- 0.03232 0.03403 0.04148 0.04759 0.05010 Eigenvalues --- 0.05432 0.05513 0.05633 0.05948 0.06359 Eigenvalues --- 0.06395 0.07338 0.07545 0.11805 0.11926 Eigenvalues --- 0.13144 0.15880 0.17470 0.35097 0.35301 Eigenvalues --- 0.35602 0.35968 0.36378 0.36388 0.36635 Eigenvalues --- 0.36890 0.36998 0.37186 0.37360 0.46919 Eigenvalues --- 0.47150 0.50894 Eigenvectors required to have negative eigenvalues: R6 R11 D39 D43 D21 1 -0.58200 -0.58187 0.18517 -0.18434 0.17287 D4 D24 D1 R12 A18 1 -0.17185 0.12992 -0.12914 0.11651 0.11645 RFO step: Lambda0=4.199564307D-12 Lambda=-2.51244521D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013759 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 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R2 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R3 2.65924 0.00000 0.00000 0.00002 0.00002 2.65926 R4 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 R5 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R6 4.29376 0.00000 0.00000 -0.00004 -0.00004 4.29371 R7 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R8 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R9 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R10 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 R11 4.29373 0.00000 0.00000 -0.00007 -0.00007 4.29367 R12 2.61929 -0.00001 0.00000 -0.00001 -0.00001 2.61928 R13 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R14 2.04882 0.00000 0.00000 0.00000 0.00000 2.04881 R15 2.04882 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 2.12990 -0.00001 0.00000 -0.00007 -0.00007 2.12983 A3 2.05800 0.00000 0.00000 0.00004 0.00004 2.05804 A4 2.10580 0.00000 0.00000 -0.00003 -0.00003 2.10577 A5 2.09492 0.00000 0.00000 0.00009 0.00009 2.09501 A6 1.78453 0.00002 0.00000 0.00018 0.00018 1.78470 A7 1.99837 0.00000 0.00000 -0.00004 -0.00004 1.99833 A8 1.47755 -0.00001 0.00000 -0.00014 -0.00014 1.47741 A9 1.82361 -0.00001 0.00000 -0.00012 -0.00012 1.82349 A10 2.12990 -0.00001 0.00000 -0.00007 -0.00007 2.12982 A11 2.05800 0.00000 0.00000 0.00004 0.00004 2.05804 A12 2.07107 0.00000 0.00000 0.00004 0.00004 2.07111 A13 2.09492 0.00000 0.00000 0.00009 0.00009 2.09501 A14 2.10580 0.00000 0.00000 -0.00003 -0.00003 2.10576 A15 1.78452 0.00002 0.00000 0.00018 0.00018 1.78470 A16 1.99837 0.00000 0.00000 -0.00004 -0.00004 1.99833 A17 1.82361 -0.00001 0.00000 -0.00012 -0.00012 1.82349 A18 1.47756 -0.00001 0.00000 -0.00013 -0.00013 1.47743 A19 1.90448 0.00000 0.00000 -0.00003 -0.00003 1.90445 A20 1.58459 0.00000 0.00000 -0.00012 -0.00012 1.58447 A21 1.59390 0.00000 0.00000 0.00007 0.00007 1.59398 A22 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A23 2.09540 0.00000 0.00000 -0.00005 -0.00005 2.09535 A24 2.00996 0.00000 0.00000 -0.00001 -0.00001 2.00995 A25 1.90448 0.00000 0.00000 -0.00003 -0.00003 1.90445 A26 1.59391 0.00000 0.00000 0.00010 0.00010 1.59400 A27 1.58458 0.00000 0.00000 -0.00012 -0.00012 1.58446 A28 2.09539 0.00000 0.00000 -0.00005 -0.00005 2.09534 A29 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A30 2.00996 0.00000 0.00000 -0.00001 -0.00001 2.00994 D1 2.80344 0.00000 0.00000 -0.00007 -0.00007 2.80337 D2 0.11439 0.00000 0.00000 -0.00012 -0.00012 0.11428 D3 -1.89106 0.00000 0.00000 -0.00014 -0.00014 -1.89120 D4 -0.57785 0.00000 0.00000 0.00000 0.00000 -0.57785 D5 3.01629 0.00000 0.00000 -0.00004 -0.00004 3.01625 D6 1.01083 0.00000 0.00000 -0.00007 -0.00007 1.01076 D7 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D8 -2.90361 0.00000 0.00000 -0.00007 -0.00007 -2.90368 D9 2.90361 0.00000 0.00000 0.00006 0.00006 2.90367 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.86359 0.00000 0.00000 0.00003 0.00003 -0.86356 D12 -2.99713 0.00000 0.00000 -0.00002 -0.00002 -2.99714 D13 1.27558 0.00000 0.00000 0.00000 0.00000 1.27558 D14 1.23508 0.00000 0.00000 -0.00003 -0.00003 1.23505 D15 -0.89846 0.00000 0.00000 -0.00007 -0.00007 -0.89853 D16 -2.90893 0.00000 0.00000 -0.00006 -0.00006 -2.90900 D17 -3.05925 -0.00001 0.00000 -0.00011 -0.00011 -3.05935 D18 1.09040 0.00000 0.00000 -0.00015 -0.00015 1.09025 D19 -0.92008 0.00000 0.00000 -0.00014 -0.00014 -0.92022 D20 -3.01630 0.00000 0.00000 0.00004 0.00004 -3.01626 D21 0.57784 0.00000 0.00000 0.00001 0.00001 0.57785 D22 -1.01084 0.00000 0.00000 0.00007 0.00007 -1.01078 D23 -0.11440 0.00000 0.00000 0.00010 0.00010 -0.11430 D24 -2.80345 0.00000 0.00000 0.00007 0.00007 -2.80337 D25 1.89105 0.00000 0.00000 0.00013 0.00013 1.89118 D26 0.86364 0.00000 0.00000 0.00001 0.00001 0.86365 D27 -1.27553 0.00000 0.00000 0.00003 0.00003 -1.27549 D28 2.99718 0.00000 0.00000 0.00004 0.00004 2.99723 D29 3.05931 0.00001 0.00000 0.00014 0.00014 3.05944 D30 0.92014 0.00000 0.00000 0.00016 0.00016 0.92030 D31 -1.09034 0.00000 0.00000 0.00017 0.00017 -1.09016 D32 -1.23503 0.00000 0.00000 0.00007 0.00007 -1.23496 D33 2.90899 0.00000 0.00000 0.00009 0.00009 2.90908 D34 0.89852 0.00000 0.00000 0.00010 0.00010 0.89862 D35 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D36 1.80167 0.00000 0.00000 0.00006 0.00006 1.80172 D37 -1.78928 0.00001 0.00000 0.00011 0.00011 -1.78917 D38 1.78923 -0.00001 0.00000 -0.00014 -0.00014 1.78909 D39 -2.69226 0.00000 0.00000 -0.00007 -0.00007 -2.69233 D40 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D41 -1.80172 0.00000 0.00000 -0.00007 -0.00007 -1.80179 D42 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D43 2.69221 0.00000 0.00000 0.00006 0.00006 2.69228 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000428 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-1.256011D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4072 -DE/DX = 0.0 ! ! R4 R(2,4) 1.084 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0873 -DE/DX = 0.0 ! ! R6 R(2,11) 2.2722 -DE/DX = 0.0 ! ! R7 R(6,7) 1.3831 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0891 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0873 -DE/DX = 0.0 ! ! R10 R(7,10) 1.084 -DE/DX = 0.0 ! ! R11 R(7,12) 2.2721 -DE/DX = 0.0 ! ! R12 R(11,12) 1.3861 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0863 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0842 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0842 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.6633 -DE/DX = 0.0 ! ! A2 A(2,1,6) 122.0342 -DE/DX = 0.0 ! ! A3 A(3,1,6) 117.9146 -DE/DX = 0.0 ! ! A4 A(1,2,4) 120.6536 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.0299 -DE/DX = 0.0 ! ! A6 A(1,2,11) 102.2458 -DE/DX = 0.0 ! ! A7 A(4,2,5) 114.498 -DE/DX = 0.0 ! ! A8 A(4,2,11) 84.6576 -DE/DX = 0.0 ! ! A9 A(5,2,11) 104.4853 -DE/DX = 0.0 ! ! A10 A(1,6,7) 122.034 -DE/DX = 0.0 ! ! A11 A(1,6,8) 117.9146 -DE/DX = 0.0 ! ! A12 A(7,6,8) 118.6634 -DE/DX = 0.0 ! ! A13 A(6,7,9) 120.0303 -DE/DX = 0.0 ! ! A14 A(6,7,10) 120.6533 -DE/DX = 0.0 ! ! A15 A(6,7,12) 102.2456 -DE/DX = 0.0 ! ! A16 A(9,7,10) 114.4979 -DE/DX = 0.0 ! ! A17 A(9,7,12) 104.485 -DE/DX = 0.0 ! ! A18 A(10,7,12) 84.658 -DE/DX = 0.0 ! ! A19 A(2,11,12) 109.1185 -DE/DX = 0.0 ! ! A20 A(2,11,13) 90.7904 -DE/DX = 0.0 ! ! A21 A(2,11,14) 91.3239 -DE/DX = 0.0 ! ! A22 A(12,11,13) 119.968 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.0574 -DE/DX = 0.0 ! ! A24 A(13,11,14) 115.162 -DE/DX = 0.0 ! ! A25 A(7,12,11) 109.1185 -DE/DX = 0.0 ! ! A26 A(7,12,15) 91.3241 -DE/DX = 0.0 ! ! A27 A(7,12,16) 90.7898 -DE/DX = 0.0 ! ! A28 A(11,12,15) 120.0572 -DE/DX = 0.0 ! ! A29 A(11,12,16) 119.9684 -DE/DX = 0.0 ! ! A30 A(15,12,16) 115.162 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 160.6253 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 6.5543 -DE/DX = 0.0 ! ! D3 D(3,1,2,11) -108.35 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -33.1084 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) 172.8206 -DE/DX = 0.0 ! ! D6 D(6,1,2,11) 57.9163 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -166.3646 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 166.3644 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -0.0002 -DE/DX = 0.0 ! ! D11 D(1,2,11,12) -49.4798 -DE/DX = 0.0 ! ! D12 D(1,2,11,13) -171.7227 -DE/DX = 0.0 ! ! D13 D(1,2,11,14) 73.0854 -DE/DX = 0.0 ! ! D14 D(4,2,11,12) 70.7651 -DE/DX = 0.0 ! ! D15 D(4,2,11,13) -51.4778 -DE/DX = 0.0 ! ! D16 D(4,2,11,14) -166.6697 -DE/DX = 0.0 ! ! D17 D(5,2,11,12) -175.282 -DE/DX = 0.0 ! ! D18 D(5,2,11,13) 62.4751 -DE/DX = 0.0 ! ! D19 D(5,2,11,14) -52.7168 -DE/DX = 0.0 ! ! D20 D(1,6,7,9) -172.8211 -DE/DX = 0.0 ! ! D21 D(1,6,7,10) 33.1078 -DE/DX = 0.0 ! ! D22 D(1,6,7,12) -57.9171 -DE/DX = 0.0 ! ! D23 D(8,6,7,9) -6.5546 -DE/DX = 0.0 ! ! D24 D(8,6,7,10) -160.6257 -DE/DX = 0.0 ! ! D25 D(8,6,7,12) 108.3493 -DE/DX = 0.0 ! ! D26 D(6,7,12,11) 49.4829 -DE/DX = 0.0 ! ! D27 D(6,7,12,15) -73.0822 -DE/DX = 0.0 ! ! D28 D(6,7,12,16) 171.7259 -DE/DX = 0.0 ! ! D29 D(9,7,12,11) 175.2853 -DE/DX = 0.0 ! ! D30 D(9,7,12,15) 52.7202 -DE/DX = 0.0 ! ! D31 D(9,7,12,16) -62.4717 -DE/DX = 0.0 ! ! D32 D(10,7,12,11) -70.7618 -DE/DX = 0.0 ! ! D33 D(10,7,12,15) 166.6731 -DE/DX = 0.0 ! ! D34 D(10,7,12,16) 51.4812 -DE/DX = 0.0 ! ! D35 D(2,11,12,7) -0.0017 -DE/DX = 0.0 ! ! D36 D(2,11,12,15) 103.2279 -DE/DX = 0.0 ! ! D37 D(2,11,12,16) -102.5181 -DE/DX = 0.0 ! ! D38 D(13,11,12,7) 102.5154 -DE/DX = 0.0 ! ! D39 D(13,11,12,15) -154.2551 -DE/DX = 0.0 ! ! D40 D(13,11,12,16) -0.0011 -DE/DX = 0.0 ! ! D41 D(14,11,12,7) -103.231 -DE/DX = 0.0 ! ! D42 D(14,11,12,15) -0.0015 -DE/DX = 0.0 ! ! D43 D(14,11,12,16) 154.2525 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338531 0.701650 -0.243761 2 6 0 -0.440121 1.436600 0.508301 3 1 0 -1.911199 1.210639 -1.017756 4 1 0 -0.089063 1.068132 1.465392 5 1 0 -0.392378 2.517040 0.396106 6 6 0 -1.336508 -0.705557 -0.243682 7 6 0 -0.435988 -1.437835 0.508463 8 1 0 -1.907713 -1.216278 -1.017618 9 1 0 -0.385137 -2.518146 0.396401 10 1 0 -0.085987 -1.068241 1.465506 11 6 0 1.561106 0.695240 -0.271555 12 6 0 1.563083 -0.690830 -0.271503 13 1 0 2.084084 1.238633 0.510258 14 1 0 1.428566 1.238050 -1.200668 15 1 0 1.432069 -1.234083 -1.200573 16 1 0 2.087624 -1.232676 0.510337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383072 0.000000 3 H 1.089076 2.131661 0.000000 4 H 2.148647 1.083989 3.083263 0.000000 5 H 2.144825 1.087298 2.452041 1.826118 0.000000 6 C 1.407208 2.440865 2.145057 2.760983 3.418456 7 C 2.440864 2.874438 3.394113 2.704799 3.956711 8 H 2.145057 3.394115 2.426920 3.832930 4.269955 9 H 3.418458 3.956711 4.269959 3.753904 5.035192 10 H 2.760973 2.704788 3.832921 2.136375 3.753895 11 C 2.899777 2.272158 3.588781 2.424683 2.753330 12 C 3.218561 3.024381 4.030275 2.973271 3.815752 13 H 3.545588 2.531958 4.277604 2.379899 2.789305 14 H 2.976612 2.540077 3.344882 3.072449 2.738858 15 H 3.512659 3.682105 4.145785 3.836848 4.466421 16 H 4.006097 3.676212 4.929040 3.308143 4.497091 6 7 8 9 10 6 C 0.000000 7 C 1.383072 0.000000 8 H 1.089076 2.131662 0.000000 9 H 2.144829 1.087298 2.452049 0.000000 10 H 2.148644 1.083989 3.083262 1.826117 0.000000 11 C 3.218567 3.024371 4.030287 3.815741 2.973240 12 C 2.899762 2.272147 3.588761 2.753315 2.424680 13 H 4.006090 3.676173 4.929040 4.497045 3.308077 14 H 3.512700 3.682125 4.145840 4.466448 3.836839 15 H 2.976575 2.540070 3.344836 2.738866 3.072455 16 H 3.545572 2.531938 4.277573 2.789259 2.379909 11 12 13 14 15 11 C 0.000000 12 C 1.386071 0.000000 13 H 1.086285 2.146024 0.000000 14 H 1.084186 2.145231 1.832204 0.000000 15 H 2.145230 1.084186 3.076750 2.472135 0.000000 16 H 2.146028 1.086284 2.471311 3.076748 1.832203 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 1.322584 -0.703591 -0.290013 2 6 0 0.447026 -1.437219 0.489780 3 1 0 1.870104 -1.213438 -1.081446 4 1 0 0.126519 -1.068201 1.457320 5 1 0 0.394268 -2.517596 0.379233 6 6 0 1.322569 0.703617 -0.290007 7 6 0 0.446994 1.437218 0.489792 8 1 0 1.870080 1.213483 -1.081434 9 1 0 0.394211 2.517595 0.379266 10 1 0 0.126491 1.068174 1.457324 11 6 0 -1.576496 -0.693046 -0.227342 12 6 0 -1.576497 0.693025 -0.227363 13 1 0 -2.075606 -1.235652 0.570457 14 1 0 -1.473777 -1.236093 -1.160085 15 1 0 -1.473755 1.236042 -1.160120 16 1 0 -2.075621 1.235660 0.570408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3400391 3.4584504 2.2556461 ********************************************************************** 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 1.92169 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 -0.02090 0.02216 -0.00074 -0.00027 0.70151 2 2S -0.00075 0.00071 -0.00011 -0.00006 0.03470 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 -0.00020 0.00003 -0.00001 -0.00003 6 3S -0.00521 0.00295 0.00008 -0.00085 -0.00757 7 3PX 0.00219 -0.00098 0.00010 0.00054 0.00072 8 3PY 0.00066 -0.00068 -0.00009 -0.00013 0.00085 9 3PZ -0.00201 0.00086 -0.00019 -0.00043 -0.00032 10 4XX 0.00031 -0.00034 -0.00007 -0.00004 -0.00675 11 4YY 0.00042 -0.00033 -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 C 1S -0.69701 0.70656 -0.00015 -0.00018 -0.02228 17 2S -0.03529 0.03521 -0.00042 -0.00065 -0.00140 18 2PX 0.00024 -0.00010 0.00003 0.00000 -0.00021 19 2PY -0.00024 0.00000 -0.00007 -0.00006 -0.00012 20 2PZ 0.00001 -0.00006 0.00002 -0.00002 0.00014 21 3S 0.01440 -0.01080 0.00173 0.00309 0.00303 22 3PX -0.00018 0.00004 -0.00078 -0.00083 0.00093 23 3PY 0.00250 -0.00039 0.00063 0.00113 0.00076 24 3PZ -0.00058 0.00053 -0.00021 -0.00040 -0.00067 25 4XX 0.00633 -0.00666 0.00001 0.00001 0.00005 26 4YY 0.00615 -0.00645 -0.00014 -0.00018 0.00015 27 4ZZ 0.00623 -0.00651 -0.00012 -0.00016 0.00010 28 4XY -0.00013 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-0.02525 0.10436 107 15 H 1S 0.00003 0.00326 0.00000 0.00038 -0.00002 108 2S -0.00001 0.00069 0.00038 0.00407 -0.00114 109 16 H 1S 0.00182 0.00240 -0.00002 -0.00114 0.00000 110 2S 0.00031 0.00057 -0.00114 -0.00583 0.00038 106 107 108 109 110 106 2S 0.13119 107 15 H 1S -0.00114 0.21341 108 2S -0.00563 0.10436 0.13119 109 16 H 1S 0.00038 -0.00052 -0.00814 0.21374 110 2S 0.00407 -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 0.29023 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 C 1S 1.99218 17 2S 0.70172 18 2PX 0.60046 19 2PY 0.73022 20 2PZ 0.69996 21 3S 0.62304 22 3PX 0.37682 23 3PY 0.28780 24 3PZ 0.31366 25 4XX -0.01613 26 4YY 0.01096 27 4ZZ 0.00287 28 4XY 0.00384 29 4XZ 0.00452 30 4YZ 0.00496 31 3 H 1S 0.53357 32 2S 0.34595 33 4 H 1S 0.53077 34 2S 0.31341 35 5 H 1S 0.53023 36 2S 0.32949 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 0.29024 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 C 1S 1.99218 53 2S 0.70172 54 2PX 0.60046 55 2PY 0.73022 56 2PZ 0.69996 57 3S 0.62304 58 3PX 0.37682 59 3PY 0.28780 60 3PZ 0.31367 61 4XX -0.01613 62 4YY 0.01096 63 4ZZ 0.00287 64 4XY 0.00384 65 4XZ 0.00452 66 4YZ 0.00496 67 8 H 1S 0.53357 68 2S 0.34595 69 9 H 1S 0.53023 70 2S 0.32949 71 10 H 1S 0.53077 72 2S 0.31341 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 0.41475 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 C 1S 1.99209 89 2S 0.69808 90 2PX 0.57339 91 2PY 0.74476 92 2PZ 0.71319 93 3S 0.60741 94 3PX 0.41474 95 3PY 0.22770 96 3PZ 0.31604 97 4XX -0.02015 98 4YY 0.00176 99 4ZZ 0.00727 100 4XY 0.00611 101 4XZ 0.00290 102 4YZ 0.01224 103 13 H 1S 0.52921 104 2S 0.32549 105 14 H 1S 0.52903 106 2S 0.31873 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 0.564507 0.369500 -0.029618 -0.026899 0.546477 2 C 0.564507 5.097540 -0.059617 0.370661 0.362287 -0.043039 3 H 0.369500 -0.059617 0.617449 0.005452 -0.007310 -0.045290 4 H -0.029618 0.370661 0.005452 0.564548 -0.043161 -0.013395 5 H -0.026899 0.362287 -0.007310 -0.043161 0.573309 0.005466 6 C 0.546477 -0.043039 -0.045290 -0.013395 0.005466 4.789080 7 C -0.043039 -0.030612 0.006653 0.005838 0.000390 0.564507 8 H -0.045290 0.006653 -0.008003 -0.000012 -0.000159 0.369500 9 H 0.005466 0.000390 -0.000159 -0.000092 -0.000007 -0.026899 10 H -0.013396 0.005838 -0.000012 0.005138 -0.000092 -0.029618 11 C -0.013624 0.090642 0.000600 -0.013430 -0.004596 -0.022235 12 C -0.022235 -0.014197 -0.000100 -0.006334 0.000937 -0.013624 13 H 0.000309 -0.008624 -0.000044 -0.002766 0.000387 0.000524 14 H -0.002515 -0.007010 0.000400 0.000917 -0.000779 0.000448 15 H 0.000448 0.000601 -0.000006 -0.000001 -0.000023 -0.002515 16 H 0.000524 0.000868 0.000006 0.000433 -0.000025 0.000309 7 8 9 10 11 12 1 C -0.043039 -0.045290 0.005466 -0.013396 -0.013624 -0.022235 2 C -0.030612 0.006653 0.000390 0.005838 0.090642 -0.014197 3 H 0.006653 -0.008003 -0.000159 -0.000012 0.000600 -0.000100 4 H 0.005838 -0.000012 -0.000092 0.005138 -0.013430 -0.006334 5 H 0.000390 -0.000159 -0.000007 -0.000092 -0.004596 0.000937 6 C 0.564507 0.369500 -0.026899 -0.029618 -0.022235 -0.013624 7 C 5.097541 -0.059617 0.362287 0.370661 -0.014198 0.090642 8 H -0.059617 0.617450 -0.007310 0.005452 -0.000100 0.000600 9 H 0.362287 -0.007310 0.573309 -0.043161 0.000937 -0.004596 10 H 0.370661 0.005452 -0.043161 0.564549 -0.006334 -0.013431 11 C -0.014198 -0.000100 0.000937 -0.006334 5.023116 0.570245 12 C 0.090642 0.000600 -0.004596 -0.013431 0.570245 5.023116 13 H 0.000868 0.000006 -0.000025 0.000433 0.376815 -0.038185 14 H 0.000601 -0.000006 -0.000023 -0.000001 0.382185 -0.034304 15 H -0.007011 0.000400 -0.000779 0.000918 -0.034304 0.382184 16 H -0.008625 -0.000044 0.000387 -0.002766 -0.038184 0.376815 13 14 15 16 1 C 0.000309 -0.002515 0.000448 0.000524 2 C -0.008624 -0.007010 0.000601 0.000868 3 H -0.000044 0.000400 -0.000006 0.000006 4 H -0.002766 0.000917 -0.000001 0.000433 5 H 0.000387 -0.000779 -0.000023 -0.000025 6 C 0.000524 0.000448 -0.002515 0.000309 7 C 0.000868 0.000601 -0.007011 -0.008625 8 H 0.000006 -0.000006 0.000400 -0.000044 9 H -0.000025 -0.000023 -0.000779 0.000387 10 H 0.000433 -0.000001 0.000918 -0.002766 11 C 0.376815 0.382185 -0.034304 -0.038184 12 C -0.038185 -0.034304 0.382184 0.376815 13 H 0.570652 -0.042359 0.004828 -0.008126 14 H -0.042359 0.553318 -0.007933 0.004827 15 H 0.004828 -0.007933 0.553319 -0.042359 16 H -0.008126 0.004827 -0.042359 0.570650 Mulliken charges: 1 1 C -0.079697 2 C -0.336887 3 H 0.120480 4 H 0.155821 5 H 0.140275 6 C -0.079696 7 C -0.336887 8 H 0.120480 9 H 0.140275 10 H 0.155821 11 C -0.297535 12 C -0.297535 13 H 0.145307 14 H 0.152235 15 H 0.152234 16 H 0.145309 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040783 2 C -0.040791 6 C 0.040784 7 C -0.040791 11 C 0.000006 12 C 0.000008 Electronic spatial extent (au): = 615.1454 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= -0.0001 XZ= -2.5886 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9845 YY= 2.0281 ZZ= 0.9565 XY= -0.0001 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= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1256 YYYY= -313.5801 ZZZZ= -102.6196 XXXY= -0.0003 XXXZ= -16.8038 YYYX= -0.0003 YYYZ= 0.0002 ZZZX= -2.7291 ZZZY= -0.0002 XXYY= -122.2786 XXZZ= -82.8067 YYZZ= -71.9662 XXYZ= 0.0001 YYXZ= -4.1388 ZZXY= 0.0001 N-N= 2.239832864268D+02 E-N=-9.900908866002D+02 KE= 2.321593949587D+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 -0.739311 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 1.174033 21 O -0.335089 0.968367 22 O -0.221105 1.137818 23 O -0.218921 1.196121 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 1.063227 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 1.369466 38 V 0.324236 1.238539 39 V 0.364902 1.499045 40 V 0.431819 1.411322 41 V 0.466038 1.532490 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 1.783523 48 V 0.627046 2.388068 49 V 0.643079 2.068222 50 V 0.657927 2.211941 51 V 0.672460 1.947961 52 V 0.675424 2.385039 53 V 0.730265 2.462845 54 V 0.745279 2.539882 55 V 0.821012 2.570331 56 V 0.854567 2.813901 57 V 0.864381 2.532459 58 V 0.864605 2.888848 59 V 0.867206 2.865637 60 V 0.884810 2.849890 61 V 0.893858 2.572627 62 V 0.938568 2.742364 63 V 0.954065 2.625989 64 V 0.961269 2.620715 65 V 0.989676 2.655349 66 V 1.007515 2.267280 67 V 1.059711 2.315851 68 V 1.070440 2.305370 69 V 1.111729 2.483517 70 V 1.160853 2.262659 71 V 1.232201 2.332394 72 V 1.288517 2.253038 73 V 1.386703 2.461813 74 V 1.397956 2.553845 75 V 1.495522 2.678767 76 V 1.529708 2.643649 77 V 1.609279 2.800346 78 V 1.612277 2.739860 79 V 1.739608 2.933866 80 V 1.765007 2.937620 81 V 1.829715 3.011940 82 V 1.921686 3.075447 83 V 1.932273 3.255102 84 V 1.961078 3.111341 85 V 1.975767 3.274098 86 V 1.992858 3.313084 87 V 2.035615 3.415015 88 V 2.053451 3.288610 89 V 2.090326 3.447419 90 V 2.130531 3.536844 91 V 2.195237 3.547522 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 2.528526 4.114954 98 V 2.576605 4.024254 99 V 2.604569 4.395004 100 V 2.609234 3.964821 101 V 2.671197 4.158392 102 V 2.700699 4.543459 103 V 2.870209 4.727181 104 V 3.050020 4.809411 105 V 4.120154 10.153626 106 V 4.228970 10.370550 107 V 4.279249 10.129170 108 V 4.287425 10.294642 109 V 4.432526 10.396477 110 V 4.536931 10.242776 Total kinetic energy from orbitals= 2.321593949587D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RB3LYP|6-31G(d)|C6H10|MP1614|17-Jan -2017|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integ ral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.338 5308649,0.7016496755,-0.2437611388|C,-0.4401214708,1.4365999689,0.5083 011205|H,-1.9111988349,1.2106394327,-1.0177561862|H,-0.0890626368,1.06 81322218,1.4653916148|H,-0.3923784455,2.5170399267,0.3961061313|C,-1.3 365081689,-0.7055569326,-0.243682222|C,-0.4359882031,-1.4378345556,0.5 084628852|H,-1.9077125185,-1.2162784156,-1.0176179865|H,-0.3851373824, -2.5181464179,0.3964009271|H,-0.0859865256,-1.0682407527,1.4655062429| C,1.5611057003,0.6952397002,-0.2715553408|C,1.5630832698,-0.6908298735 ,-0.2715032907|H,2.084084466,1.2386331013,0.510257565|H,1.4285659799,1 .238049536,-1.2006681138|H,1.4320690607,-1.2340829955,-1.200573465|H,2 .0876235746,-1.2326756195,0.5103372569||Version=EM64W-G09RevD.01|State =1-A|HF=-234.5438856|RMSD=2.971e-009|RMSF=4.448e-006|Dipole=0.1551468, 0.0002167,-0.0022448|Quadrupole=-2.0960394,1.5078055,0.5882339,-0.0050 734,2.0121818,0.0028257|PG=C01 [X(C6H10)]||@ THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 4 minutes 50.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 17 11:54:03 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=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp1614\Desktop\TS\Exercise 1\butaethyl 3 MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3385308649,0.7016496755,-0.2437611388 C,0,-0.4401214708,1.4365999689,0.5083011205 H,0,-1.9111988349,1.2106394327,-1.0177561862 H,0,-0.0890626368,1.0681322218,1.4653916148 H,0,-0.3923784455,2.5170399267,0.3961061313 C,0,-1.3365081689,-0.7055569326,-0.243682222 C,0,-0.4359882031,-1.4378345556,0.5084628852 H,0,-1.9077125185,-1.2162784156,-1.0176179865 H,0,-0.3851373824,-2.5181464179,0.3964009271 H,0,-0.0859865256,-1.0682407527,1.4655062429 C,0,1.5611057003,0.6952397002,-0.2715553408 C,0,1.5630832698,-0.6908298735,-0.2715032907 H,0,2.084084466,1.2386331013,0.510257565 H,0,1.4285659799,1.238049536,-1.2006681138 H,0,1.4320690607,-1.2340829955,-1.200573465 H,0,2.0876235746,-1.2326756195,0.5103372569 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4072 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.084 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0873 calculate D2E/DX2 analytically ! ! R6 R(2,11) 2.2722 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.3831 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0891 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0873 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.084 calculate D2E/DX2 analytically ! ! R11 R(7,12) 2.2721 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.3861 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0863 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0842 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0842 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0863 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.6633 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 122.0342 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 117.9146 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 120.6536 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 120.0299 calculate D2E/DX2 analytically ! ! A6 A(1,2,11) 102.2458 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 114.498 calculate D2E/DX2 analytically ! ! A8 A(4,2,11) 84.6576 calculate D2E/DX2 analytically ! ! A9 A(5,2,11) 104.4853 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 122.034 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 117.9146 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 118.6634 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 120.0303 calculate D2E/DX2 analytically ! ! A14 A(6,7,10) 120.6533 calculate D2E/DX2 analytically ! ! A15 A(6,7,12) 102.2456 calculate D2E/DX2 analytically ! ! A16 A(9,7,10) 114.4979 calculate D2E/DX2 analytically ! ! A17 A(9,7,12) 104.485 calculate D2E/DX2 analytically ! ! A18 A(10,7,12) 84.658 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 109.1185 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 90.7904 calculate D2E/DX2 analytically ! ! A21 A(2,11,14) 91.3239 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 119.968 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.0574 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 115.162 calculate D2E/DX2 analytically ! ! A25 A(7,12,11) 109.1185 calculate D2E/DX2 analytically ! ! A26 A(7,12,15) 91.3241 calculate D2E/DX2 analytically ! ! A27 A(7,12,16) 90.7898 calculate D2E/DX2 analytically ! ! A28 A(11,12,15) 120.0572 calculate D2E/DX2 analytically ! ! A29 A(11,12,16) 119.9684 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 115.162 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 160.6253 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 6.5543 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,11) -108.35 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) -33.1084 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,5) 172.8206 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,11) 57.9163 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -166.3646 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) 166.3644 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) -0.0002 calculate D2E/DX2 analytically ! ! D11 D(1,2,11,12) -49.4798 calculate D2E/DX2 analytically ! ! D12 D(1,2,11,13) -171.7227 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,14) 73.0854 calculate D2E/DX2 analytically ! ! D14 D(4,2,11,12) 70.7651 calculate D2E/DX2 analytically ! ! D15 D(4,2,11,13) -51.4778 calculate D2E/DX2 analytically ! ! D16 D(4,2,11,14) -166.6697 calculate D2E/DX2 analytically ! ! D17 D(5,2,11,12) -175.282 calculate D2E/DX2 analytically ! ! D18 D(5,2,11,13) 62.4751 calculate D2E/DX2 analytically ! ! D19 D(5,2,11,14) -52.7168 calculate D2E/DX2 analytically ! ! D20 D(1,6,7,9) -172.8211 calculate D2E/DX2 analytically ! ! D21 D(1,6,7,10) 33.1078 calculate D2E/DX2 analytically ! ! D22 D(1,6,7,12) -57.9171 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,9) -6.5546 calculate D2E/DX2 analytically ! ! D24 D(8,6,7,10) -160.6257 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,12) 108.3493 calculate D2E/DX2 analytically ! ! D26 D(6,7,12,11) 49.4829 calculate D2E/DX2 analytically ! ! D27 D(6,7,12,15) -73.0822 calculate D2E/DX2 analytically ! ! D28 D(6,7,12,16) 171.7259 calculate D2E/DX2 analytically ! ! D29 D(9,7,12,11) 175.2853 calculate D2E/DX2 analytically ! ! D30 D(9,7,12,15) 52.7202 calculate D2E/DX2 analytically ! ! D31 D(9,7,12,16) -62.4717 calculate D2E/DX2 analytically ! ! D32 D(10,7,12,11) -70.7618 calculate D2E/DX2 analytically ! ! D33 D(10,7,12,15) 166.6731 calculate D2E/DX2 analytically ! ! D34 D(10,7,12,16) 51.4812 calculate D2E/DX2 analytically ! ! D35 D(2,11,12,7) -0.0017 calculate D2E/DX2 analytically ! ! D36 D(2,11,12,15) 103.2279 calculate D2E/DX2 analytically ! ! D37 D(2,11,12,16) -102.5181 calculate D2E/DX2 analytically ! ! D38 D(13,11,12,7) 102.5154 calculate D2E/DX2 analytically ! ! D39 D(13,11,12,15) -154.2551 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,16) -0.0011 calculate D2E/DX2 analytically ! ! D41 D(14,11,12,7) -103.231 calculate D2E/DX2 analytically ! ! D42 D(14,11,12,15) -0.0015 calculate D2E/DX2 analytically ! ! D43 D(14,11,12,16) 154.2525 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 -1.338531 0.701650 -0.243761 2 6 0 -0.440121 1.436600 0.508301 3 1 0 -1.911199 1.210639 -1.017756 4 1 0 -0.089063 1.068132 1.465392 5 1 0 -0.392378 2.517040 0.396106 6 6 0 -1.336508 -0.705557 -0.243682 7 6 0 -0.435988 -1.437835 0.508463 8 1 0 -1.907713 -1.216278 -1.017618 9 1 0 -0.385137 -2.518146 0.396401 10 1 0 -0.085987 -1.068241 1.465506 11 6 0 1.561106 0.695240 -0.271555 12 6 0 1.563083 -0.690830 -0.271503 13 1 0 2.084084 1.238633 0.510258 14 1 0 1.428566 1.238050 -1.200668 15 1 0 1.432069 -1.234083 -1.200573 16 1 0 2.087624 -1.232676 0.510337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383072 0.000000 3 H 1.089076 2.131661 0.000000 4 H 2.148647 1.083989 3.083263 0.000000 5 H 2.144825 1.087298 2.452041 1.826118 0.000000 6 C 1.407208 2.440865 2.145057 2.760983 3.418456 7 C 2.440864 2.874438 3.394113 2.704799 3.956711 8 H 2.145057 3.394115 2.426920 3.832930 4.269955 9 H 3.418458 3.956711 4.269959 3.753904 5.035192 10 H 2.760973 2.704788 3.832921 2.136375 3.753895 11 C 2.899777 2.272158 3.588781 2.424683 2.753330 12 C 3.218561 3.024381 4.030275 2.973271 3.815752 13 H 3.545588 2.531958 4.277604 2.379899 2.789305 14 H 2.976612 2.540077 3.344882 3.072449 2.738858 15 H 3.512659 3.682105 4.145785 3.836848 4.466421 16 H 4.006097 3.676212 4.929040 3.308143 4.497091 6 7 8 9 10 6 C 0.000000 7 C 1.383072 0.000000 8 H 1.089076 2.131662 0.000000 9 H 2.144829 1.087298 2.452049 0.000000 10 H 2.148644 1.083989 3.083262 1.826117 0.000000 11 C 3.218567 3.024371 4.030287 3.815741 2.973240 12 C 2.899762 2.272147 3.588761 2.753315 2.424680 13 H 4.006090 3.676173 4.929040 4.497045 3.308077 14 H 3.512700 3.682125 4.145840 4.466448 3.836839 15 H 2.976575 2.540070 3.344836 2.738866 3.072455 16 H 3.545572 2.531938 4.277573 2.789259 2.379909 11 12 13 14 15 11 C 0.000000 12 C 1.386071 0.000000 13 H 1.086285 2.146024 0.000000 14 H 1.084186 2.145231 1.832204 0.000000 15 H 2.145230 1.084186 3.076750 2.472135 0.000000 16 H 2.146028 1.086284 2.471311 3.076748 1.832203 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 1.322584 -0.703591 -0.290013 2 6 0 0.447026 -1.437219 0.489780 3 1 0 1.870104 -1.213438 -1.081446 4 1 0 0.126519 -1.068201 1.457320 5 1 0 0.394268 -2.517596 0.379233 6 6 0 1.322569 0.703617 -0.290007 7 6 0 0.446994 1.437218 0.489792 8 1 0 1.870080 1.213483 -1.081434 9 1 0 0.394211 2.517595 0.379266 10 1 0 0.126491 1.068174 1.457324 11 6 0 -1.576496 -0.693046 -0.227342 12 6 0 -1.576497 0.693025 -0.227363 13 1 0 -2.075606 -1.235652 0.570457 14 1 0 -1.473777 -1.236093 -1.160085 15 1 0 -1.473755 1.236042 -1.160120 16 1 0 -2.075621 1.235660 0.570408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3400391 3.4584504 2.2556461 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.499322023870 -1.329594147929 -0.548045169360 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 2.499322023870 -1.329594147929 -0.548045169360 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 2.499322023870 -1.329594147929 -0.548045169360 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.499322023870 -1.329594147929 -0.548045169360 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.844757277964 -2.715951241533 0.925549160382 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.844757277964 -2.715951241533 0.925549160382 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.844757277964 -2.715951241533 0.925549160382 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.844757277964 -2.715951241533 0.925549160382 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 3.533983897625 -2.293064679393 -2.043636947648 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 3.533983897625 -2.293064679393 -2.043636947648 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.239086783575 -2.018607914613 2.753934948034 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 0.239086783575 -2.018607914613 2.753934948034 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 0.745058265566 -4.757567149864 0.716646394114 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 0.745058265566 -4.757567149864 0.716646394114 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 2.499293706841 1.329643704830 -0.548034071977 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 2.499293706841 1.329643704830 -0.548034071977 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 2.499293706841 1.329643704830 -0.548034071977 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 2.499293706841 1.329643704830 -0.548034071977 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 0.844696443640 2.715948420700 0.925572990021 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 0.844696443640 2.715948420700 0.925572990021 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 0.844696443640 2.715948420700 0.925572990021 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 0.844696443640 2.715948420700 0.925572990021 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 3.533939143848 2.293150140071 -2.043613971563 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 3.533939143848 2.293150140071 -2.043613971563 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 0.744950936754 4.757565923985 0.716709771236 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 0.744950936754 4.757565923985 0.716709771236 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 0.239033433858 2.018556115468 2.753942324132 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 0.239033433858 2.018556115468 2.753942324132 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 -2.979145917177 -1.309666676100 -0.429614813176 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 -2.979145917177 -1.309666676100 -0.429614813176 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 -2.979145917177 -1.309666676100 -0.429614813176 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 -2.979145917177 -1.309666676100 -0.429614813176 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -2.979147473237 1.309627886805 -0.429653258763 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 -2.979147473237 1.309627886805 -0.429653258763 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 -2.979147473237 1.309627886805 -0.429653258763 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -2.979147473237 1.309627886805 -0.429653258763 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.922326240303 -2.335043259534 1.078006624830 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.922326240303 -2.335043259534 1.078006624830 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.785035311691 -2.335876600669 -2.192242848321 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.785035311691 -2.335876600669 -2.192242848321 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 -2.784992601837 2.335781541122 -2.192309407166 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 -2.784992601837 2.335781541122 -2.192309407166 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 -3.922354678799 2.335058202789 1.077914089592 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 -3.922354678799 2.335058202789 1.077914089592 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 223.9832864268 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: "\\icnas4.cc.ic.ac.uk\mp1614\Desktop\TS\Exercise 1\butaethyl 3 MO.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=0.12D-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. 19 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= 1.83D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 262 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 1.92169 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 -0.02085 0.02220 -0.00074 -0.00027 0.70149 2 2S -0.00075 0.00072 -0.00011 -0.00006 0.03470 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 -0.00020 0.00003 -0.00001 -0.00003 6 3S -0.00520 0.00296 0.00008 -0.00085 -0.00757 7 3PX 0.00219 -0.00099 0.00010 0.00054 0.00072 8 3PY 0.00066 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-0.02525 0.10436 107 15 H 1S 0.00003 0.00326 0.00000 0.00038 -0.00002 108 2S -0.00001 0.00069 0.00038 0.00407 -0.00114 109 16 H 1S 0.00182 0.00240 -0.00002 -0.00114 0.00000 110 2S 0.00031 0.00057 -0.00114 -0.00583 0.00038 106 107 108 109 110 106 2S 0.13119 107 15 H 1S -0.00114 0.21341 108 2S -0.00563 0.10436 0.13119 109 16 H 1S 0.00038 -0.00052 -0.00814 0.21374 110 2S 0.00407 -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 0.29023 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 C 1S 1.99218 17 2S 0.70172 18 2PX 0.60046 19 2PY 0.73022 20 2PZ 0.69996 21 3S 0.62304 22 3PX 0.37682 23 3PY 0.28780 24 3PZ 0.31366 25 4XX -0.01613 26 4YY 0.01096 27 4ZZ 0.00287 28 4XY 0.00384 29 4XZ 0.00452 30 4YZ 0.00496 31 3 H 1S 0.53357 32 2S 0.34595 33 4 H 1S 0.53077 34 2S 0.31341 35 5 H 1S 0.53023 36 2S 0.32949 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 0.29024 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 C 1S 1.99218 53 2S 0.70172 54 2PX 0.60046 55 2PY 0.73022 56 2PZ 0.69996 57 3S 0.62304 58 3PX 0.37682 59 3PY 0.28780 60 3PZ 0.31367 61 4XX -0.01613 62 4YY 0.01096 63 4ZZ 0.00287 64 4XY 0.00384 65 4XZ 0.00452 66 4YZ 0.00496 67 8 H 1S 0.53357 68 2S 0.34595 69 9 H 1S 0.53023 70 2S 0.32949 71 10 H 1S 0.53077 72 2S 0.31341 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 0.41475 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 C 1S 1.99209 89 2S 0.69808 90 2PX 0.57339 91 2PY 0.74476 92 2PZ 0.71319 93 3S 0.60741 94 3PX 0.41474 95 3PY 0.22770 96 3PZ 0.31604 97 4XX -0.02015 98 4YY 0.00176 99 4ZZ 0.00727 100 4XY 0.00611 101 4XZ 0.00290 102 4YZ 0.01224 103 13 H 1S 0.52921 104 2S 0.32549 105 14 H 1S 0.52903 106 2S 0.31873 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 0.564507 0.369500 -0.029618 -0.026899 0.546477 2 C 0.564507 5.097540 -0.059617 0.370661 0.362287 -0.043039 3 H 0.369500 -0.059617 0.617450 0.005452 -0.007310 -0.045290 4 H -0.029618 0.370661 0.005452 0.564548 -0.043161 -0.013395 5 H -0.026899 0.362287 -0.007310 -0.043161 0.573309 0.005466 6 C 0.546477 -0.043039 -0.045290 -0.013395 0.005466 4.789080 7 C -0.043039 -0.030612 0.006653 0.005838 0.000390 0.564507 8 H -0.045290 0.006653 -0.008003 -0.000012 -0.000159 0.369500 9 H 0.005466 0.000390 -0.000159 -0.000092 -0.000007 -0.026899 10 H -0.013396 0.005838 -0.000012 0.005138 -0.000092 -0.029618 11 C -0.013624 0.090642 0.000600 -0.013430 -0.004596 -0.022235 12 C -0.022235 -0.014197 -0.000100 -0.006334 0.000937 -0.013624 13 H 0.000309 -0.008624 -0.000044 -0.002766 0.000387 0.000524 14 H -0.002515 -0.007010 0.000400 0.000917 -0.000779 0.000448 15 H 0.000448 0.000601 -0.000006 -0.000001 -0.000023 -0.002515 16 H 0.000524 0.000868 0.000006 0.000433 -0.000025 0.000309 7 8 9 10 11 12 1 C -0.043039 -0.045290 0.005466 -0.013396 -0.013624 -0.022235 2 C -0.030612 0.006653 0.000390 0.005838 0.090642 -0.014197 3 H 0.006653 -0.008003 -0.000159 -0.000012 0.000600 -0.000100 4 H 0.005838 -0.000012 -0.000092 0.005138 -0.013430 -0.006334 5 H 0.000390 -0.000159 -0.000007 -0.000092 -0.004596 0.000937 6 C 0.564507 0.369500 -0.026899 -0.029618 -0.022235 -0.013624 7 C 5.097542 -0.059617 0.362287 0.370661 -0.014198 0.090642 8 H -0.059617 0.617450 -0.007310 0.005452 -0.000100 0.000600 9 H 0.362287 -0.007310 0.573309 -0.043161 0.000937 -0.004596 10 H 0.370661 0.005452 -0.043161 0.564549 -0.006334 -0.013431 11 C -0.014198 -0.000100 0.000937 -0.006334 5.023116 0.570245 12 C 0.090642 0.000600 -0.004596 -0.013431 0.570245 5.023116 13 H 0.000868 0.000006 -0.000025 0.000433 0.376815 -0.038185 14 H 0.000601 -0.000006 -0.000023 -0.000001 0.382185 -0.034304 15 H -0.007011 0.000400 -0.000779 0.000918 -0.034304 0.382184 16 H -0.008625 -0.000044 0.000387 -0.002766 -0.038184 0.376815 13 14 15 16 1 C 0.000309 -0.002515 0.000448 0.000524 2 C -0.008624 -0.007010 0.000601 0.000868 3 H -0.000044 0.000400 -0.000006 0.000006 4 H -0.002766 0.000917 -0.000001 0.000433 5 H 0.000387 -0.000779 -0.000023 -0.000025 6 C 0.000524 0.000448 -0.002515 0.000309 7 C 0.000868 0.000601 -0.007011 -0.008625 8 H 0.000006 -0.000006 0.000400 -0.000044 9 H -0.000025 -0.000023 -0.000779 0.000387 10 H 0.000433 -0.000001 0.000918 -0.002766 11 C 0.376815 0.382185 -0.034304 -0.038184 12 C -0.038185 -0.034304 0.382184 0.376815 13 H 0.570652 -0.042359 0.004828 -0.008126 14 H -0.042359 0.553318 -0.007933 0.004827 15 H 0.004828 -0.007933 0.553319 -0.042359 16 H -0.008126 0.004827 -0.042359 0.570650 Mulliken charges: 1 1 C -0.079697 2 C -0.336887 3 H 0.120480 4 H 0.155821 5 H 0.140275 6 C -0.079696 7 C -0.336887 8 H 0.120480 9 H 0.140275 10 H 0.155821 11 C -0.297535 12 C -0.297535 13 H 0.145307 14 H 0.152235 15 H 0.152234 16 H 0.145309 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040783 2 C -0.040791 6 C 0.040784 7 C -0.040791 11 C 0.000006 12 C 0.000008 APT charges: 1 1 C -0.060650 2 C 0.067093 3 H 0.005096 4 H -0.004468 5 H 0.002111 6 C -0.060651 7 C 0.067094 8 H 0.005096 9 H 0.002112 10 H -0.004469 11 C -0.008312 12 C -0.008311 13 H 0.004293 14 H -0.005163 15 H -0.005165 16 H 0.004296 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055555 2 C 0.064736 6 C -0.055556 7 C 0.064736 11 C -0.009182 12 C -0.009180 Electronic spatial extent (au): = 615.1454 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= -0.0001 XZ= -2.5886 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9845 YY= 2.0281 ZZ= 0.9565 XY= -0.0001 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= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1256 YYYY= -313.5801 ZZZZ= -102.6196 XXXY= -0.0003 XXXZ= -16.8038 YYYX= -0.0003 YYYZ= 0.0002 ZZZX= -2.7291 ZZZY= -0.0002 XXYY= -122.2786 XXZZ= -82.8067 YYZZ= -71.9662 XXYZ= 0.0001 YYXZ= -4.1388 ZZXY= 0.0001 N-N= 2.239832864268D+02 E-N=-9.900908862220D+02 KE= 2.321593948755D+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 1.459452 8 O -0.739311 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 1.174033 21 O -0.335089 0.968367 22 O -0.221105 1.137818 23 O -0.218921 1.196121 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 1.063227 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 1.369466 38 V 0.324236 1.238539 39 V 0.364902 1.499045 40 V 0.431819 1.411322 41 V 0.466038 1.532490 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 1.783523 48 V 0.627046 2.388068 49 V 0.643079 2.068222 50 V 0.657927 2.211941 51 V 0.672460 1.947961 52 V 0.675424 2.385039 53 V 0.730265 2.462845 54 V 0.745279 2.539882 55 V 0.821012 2.570331 56 V 0.854567 2.813901 57 V 0.864381 2.532459 58 V 0.864605 2.888848 59 V 0.867206 2.865637 60 V 0.884810 2.849890 61 V 0.893858 2.572627 62 V 0.938568 2.742364 63 V 0.954065 2.625989 64 V 0.961269 2.620715 65 V 0.989676 2.655349 66 V 1.007515 2.267280 67 V 1.059712 2.315851 68 V 1.070440 2.305370 69 V 1.111729 2.483517 70 V 1.160853 2.262659 71 V 1.232201 2.332394 72 V 1.288517 2.253038 73 V 1.386703 2.461813 74 V 1.397956 2.553845 75 V 1.495522 2.678767 76 V 1.529708 2.643649 77 V 1.609279 2.800346 78 V 1.612277 2.739860 79 V 1.739608 2.933866 80 V 1.765007 2.937620 81 V 1.829715 3.011940 82 V 1.921686 3.075447 83 V 1.932273 3.255102 84 V 1.961078 3.111341 85 V 1.975767 3.274098 86 V 1.992858 3.313084 87 V 2.035615 3.415015 88 V 2.053451 3.288610 89 V 2.090326 3.447419 90 V 2.130531 3.536844 91 V 2.195237 3.547522 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 2.528526 4.114954 98 V 2.576605 4.024254 99 V 2.604569 4.395004 100 V 2.609234 3.964821 101 V 2.671197 4.158392 102 V 2.700699 4.543459 103 V 2.870209 4.727181 104 V 3.050020 4.809411 105 V 4.120154 10.153626 106 V 4.228970 10.370550 107 V 4.279249 10.129170 108 V 4.287425 10.294642 109 V 4.432526 10.396477 110 V 4.536931 10.242776 Total kinetic energy from orbitals= 2.321593948755D+02 Exact polarizability: 76.071 0.000 80.746 -6.781 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 --- -526.7003 -9.8747 -2.0089 0.0007 0.0007 0.0010 Low frequencies --- 8.0645 136.1621 201.4821 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9334412 3.1379317 0.8390787 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 -- -526.7002 136.1613 201.4810 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 6 0.36 -0.12 0.11 0.10 -0.07 -0.05 0.21 -0.11 0.11 3 1 -0.09 0.01 -0.09 0.04 0.09 -0.08 0.20 -0.04 0.13 4 1 -0.18 0.04 -0.14 0.10 -0.13 -0.02 -0.01 -0.05 0.01 5 1 0.24 -0.10 0.06 0.11 -0.06 -0.13 0.30 -0.12 0.16 6 6 0.01 0.07 0.02 -0.03 0.02 0.04 -0.09 -0.05 -0.06 7 6 0.36 0.12 0.11 -0.10 -0.07 0.05 -0.21 -0.11 -0.11 8 1 -0.09 -0.01 -0.09 -0.04 0.09 0.08 -0.20 -0.04 -0.13 9 1 0.24 0.10 0.06 -0.11 -0.06 0.13 -0.30 -0.12 -0.16 10 1 -0.18 -0.04 -0.14 -0.10 -0.13 0.02 0.01 -0.05 -0.01 11 6 -0.38 0.10 -0.12 -0.09 0.05 0.16 -0.06 0.16 -0.13 12 6 -0.38 -0.10 -0.12 0.09 0.05 -0.16 0.06 0.16 0.13 13 1 0.09 -0.05 0.06 -0.06 0.30 0.34 -0.04 0.01 -0.22 14 1 0.12 -0.04 0.02 -0.20 -0.19 0.29 0.09 0.29 -0.19 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 -- 283.8360 374.9146 405.1789 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 6 -0.05 -0.04 -0.16 -0.02 0.22 0.03 -0.04 0.04 -0.03 3 1 0.37 0.03 0.22 0.15 -0.12 0.06 0.14 0.02 0.16 4 1 -0.14 -0.14 -0.15 0.00 0.47 -0.06 -0.29 0.09 -0.13 5 1 -0.04 -0.03 -0.27 -0.06 0.20 0.33 0.12 0.03 0.07 6 6 0.16 0.00 0.09 0.10 0.00 -0.05 -0.02 0.06 -0.05 7 6 -0.05 0.04 -0.16 -0.02 -0.22 0.03 0.04 0.04 0.03 8 1 0.37 -0.03 0.22 0.15 0.12 0.06 -0.14 0.02 -0.16 9 1 -0.04 0.03 -0.27 -0.06 -0.20 0.33 -0.12 0.03 -0.07 10 1 -0.14 0.14 -0.15 0.00 -0.47 -0.06 0.29 0.09 0.13 11 6 -0.10 0.00 0.07 -0.08 0.00 -0.01 -0.25 -0.10 -0.07 12 6 -0.10 0.00 0.07 -0.08 0.00 -0.01 0.25 -0.10 0.07 13 1 0.01 0.00 0.14 -0.04 -0.01 0.01 -0.31 -0.04 -0.06 14 1 -0.27 0.00 0.05 -0.10 -0.01 -0.01 -0.35 -0.09 -0.09 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 -- 490.9794 590.0440 626.7071 Red. masses -- 2.5057 1.9946 1.0930 Frc consts -- 0.3559 0.4091 0.2529 IR Inten -- 0.6438 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 6 -0.08 -0.02 -0.09 -0.03 -0.07 0.06 0.00 0.00 0.02 3 1 0.40 -0.04 0.34 -0.21 0.02 0.10 -0.04 0.01 0.00 4 1 -0.31 -0.09 -0.14 -0.07 -0.48 0.21 -0.02 0.03 0.00 5 1 0.06 -0.03 -0.09 0.13 -0.04 -0.33 0.02 -0.01 0.06 6 6 -0.14 0.00 -0.14 0.10 0.11 -0.11 -0.02 0.00 0.01 7 6 0.08 -0.02 0.09 0.03 -0.07 -0.06 0.00 0.00 0.02 8 1 -0.40 -0.04 -0.34 0.21 0.02 -0.10 -0.04 -0.01 0.00 9 1 -0.06 -0.03 0.09 -0.13 -0.04 0.33 0.02 0.01 0.06 10 1 0.31 -0.09 0.14 0.07 -0.48 -0.21 -0.02 -0.03 0.00 11 6 0.09 0.03 0.05 0.00 0.00 0.00 0.03 0.00 -0.05 12 6 -0.09 0.03 -0.05 0.00 0.00 0.00 0.03 0.00 -0.05 13 1 0.08 0.06 0.07 -0.03 -0.01 -0.02 0.45 0.06 0.25 14 1 0.03 0.00 0.06 0.03 0.00 0.00 -0.47 -0.06 -0.07 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 -- 695.9499 782.2984 814.9244 Red. masses -- 1.2105 1.5037 1.1189 Frc consts -- 0.3454 0.5422 0.4378 IR Inten -- 24.0284 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 6 0.00 0.04 0.01 0.01 0.04 0.02 0.00 -0.01 0.03 3 1 -0.37 0.05 -0.29 -0.12 0.02 -0.14 0.03 0.02 0.00 4 1 0.19 -0.11 0.14 0.30 -0.13 0.18 0.31 -0.15 0.19 5 1 -0.32 0.09 -0.28 -0.43 0.10 -0.31 0.28 -0.03 0.06 6 6 0.07 0.00 0.04 -0.12 -0.03 -0.06 0.02 -0.03 -0.01 7 6 0.00 -0.04 0.01 -0.01 0.04 -0.02 0.00 0.01 0.03 8 1 -0.37 -0.05 -0.29 0.12 0.02 0.14 0.03 -0.02 0.00 9 1 -0.32 -0.09 -0.28 0.43 0.10 0.31 0.28 0.03 0.06 10 1 0.19 0.11 0.14 -0.30 -0.13 -0.18 0.31 0.15 0.19 11 6 -0.02 0.00 -0.02 -0.04 -0.01 -0.01 -0.02 -0.04 -0.02 12 6 -0.02 0.00 -0.02 0.04 -0.01 0.01 -0.02 0.04 -0.02 13 1 0.02 -0.01 0.00 -0.10 -0.01 -0.05 -0.33 0.13 -0.09 14 1 -0.02 0.00 -0.01 -0.02 0.02 -0.03 -0.34 -0.05 -0.06 15 1 -0.02 0.00 -0.01 0.02 0.01 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 -- 856.6087 911.2842 949.9898 Red. masses -- 1.0294 1.1525 1.3726 Frc consts -- 0.4450 0.5639 0.7299 IR Inten -- 0.2567 14.1657 17.3485 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 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.03 -0.09 -0.03 3 1 0.00 0.01 0.00 -0.03 0.03 -0.05 -0.23 0.10 -0.27 4 1 0.07 -0.02 0.04 0.26 -0.05 0.12 -0.04 0.28 -0.18 5 1 0.08 -0.01 0.03 0.27 -0.04 0.16 -0.07 -0.13 0.42 6 6 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.06 0.06 0.03 7 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.03 0.09 -0.03 8 1 0.00 -0.01 0.00 0.03 0.03 0.05 -0.23 -0.10 -0.27 9 1 0.08 0.01 0.03 -0.27 -0.04 -0.16 -0.07 0.13 0.42 10 1 0.07 0.02 0.04 -0.26 -0.05 -0.12 -0.04 -0.28 -0.18 11 6 -0.01 -0.01 0.03 0.07 -0.01 0.02 0.02 -0.01 0.01 12 6 -0.01 0.01 0.03 -0.07 -0.01 -0.02 0.02 0.01 0.01 13 1 0.13 -0.43 -0.18 -0.35 0.11 -0.14 -0.14 0.04 -0.05 14 1 -0.08 0.43 -0.24 -0.35 0.12 -0.11 -0.10 0.04 -0.03 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 984.0059 994.3647 Red. masses -- 1.2903 1.3081 1.1405 Frc consts -- 0.7172 0.7462 0.6644 IR Inten -- 0.1098 2.7730 1.9511 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 6 -0.01 0.07 -0.05 0.06 0.00 0.04 0.04 -0.01 0.02 3 1 -0.30 0.07 -0.16 0.26 -0.04 0.19 -0.11 -0.01 -0.06 4 1 -0.19 -0.07 -0.07 -0.20 0.02 -0.07 -0.19 0.05 -0.08 5 1 0.55 0.03 0.01 -0.32 0.04 -0.19 -0.15 0.01 -0.06 6 6 0.00 -0.05 0.06 0.04 0.01 0.05 0.00 0.01 -0.01 7 6 -0.01 -0.07 -0.05 -0.06 0.00 -0.04 -0.04 -0.01 -0.02 8 1 -0.30 -0.07 -0.16 -0.26 -0.04 -0.19 0.11 -0.01 0.06 9 1 0.55 -0.03 0.01 0.32 0.04 0.19 0.15 0.01 0.06 10 1 -0.19 0.07 -0.07 0.20 0.02 0.07 0.19 0.05 0.08 11 6 0.00 0.00 0.01 0.05 -0.02 0.04 0.05 -0.01 -0.04 12 6 0.00 0.00 0.01 -0.05 -0.02 -0.04 -0.05 -0.01 0.04 13 1 0.06 -0.01 0.03 -0.40 0.06 -0.17 0.27 0.06 0.15 14 1 0.11 -0.04 0.05 -0.03 0.07 -0.03 -0.54 0.01 -0.12 15 1 0.11 0.04 0.05 0.03 0.07 0.03 0.54 0.01 0.12 16 1 0.06 0.01 0.03 0.39 0.06 0.17 -0.27 0.06 -0.15 19 20 21 A A A Frequencies -- 1012.2274 1016.8739 1110.0353 Red. masses -- 1.1873 1.1259 1.6474 Frc consts -- 0.7167 0.6860 1.1960 IR Inten -- 27.5868 5.1412 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 6 0.06 0.02 0.03 -0.02 0.02 0.00 0.07 0.03 -0.05 3 1 -0.08 -0.06 -0.01 0.39 -0.08 0.30 0.16 0.55 -0.04 4 1 -0.45 -0.01 -0.14 0.34 -0.11 0.18 0.19 0.25 -0.10 5 1 -0.08 0.06 -0.19 0.00 0.03 -0.08 -0.15 0.05 -0.02 6 6 -0.01 -0.01 -0.01 0.04 -0.01 0.04 -0.08 -0.10 0.07 7 6 0.06 -0.02 0.03 0.02 0.02 0.00 0.07 -0.03 -0.05 8 1 -0.08 0.06 -0.01 -0.39 -0.08 -0.30 0.16 -0.55 -0.04 9 1 -0.08 -0.06 -0.19 0.00 0.03 0.08 -0.15 -0.05 -0.02 10 1 -0.45 0.01 -0.14 -0.34 -0.11 -0.18 0.19 -0.25 -0.10 11 6 0.05 0.00 0.02 -0.02 0.00 -0.03 0.01 0.01 0.00 12 6 0.05 0.00 0.02 0.02 0.00 0.03 0.01 -0.01 0.00 13 1 -0.28 0.09 -0.11 0.22 -0.02 0.10 -0.07 0.03 -0.03 14 1 -0.30 0.13 -0.09 -0.13 -0.02 -0.03 -0.05 0.03 -0.02 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 1260.3060 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 6 0.03 0.12 0.00 0.02 0.00 -0.02 0.00 0.02 -0.05 3 1 -0.13 -0.32 0.01 -0.06 -0.10 0.06 -0.09 -0.26 0.15 4 1 -0.23 -0.21 0.03 0.04 0.07 -0.04 0.27 0.08 0.01 5 1 0.38 0.13 -0.31 -0.01 0.00 -0.01 0.07 0.02 -0.02 6 6 -0.02 -0.08 0.05 0.01 0.00 -0.02 -0.04 0.04 0.04 7 6 -0.03 0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 -0.05 8 1 0.13 -0.32 -0.01 0.06 -0.10 -0.06 -0.09 0.26 0.15 9 1 -0.38 0.13 0.31 0.01 0.00 0.01 0.07 -0.02 -0.02 10 1 0.23 -0.21 -0.03 -0.04 0.07 0.04 0.27 -0.08 0.01 11 6 0.00 0.00 0.00 -0.04 0.00 0.12 0.02 0.17 0.00 12 6 0.00 0.00 0.00 0.04 0.00 -0.12 0.02 -0.17 0.00 13 1 -0.01 0.01 0.00 0.14 -0.45 -0.08 -0.07 0.36 0.06 14 1 -0.01 0.00 0.00 -0.09 0.44 -0.15 0.00 0.37 -0.10 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 -- 1281.0075 1326.6375 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 6 -0.06 0.00 0.09 -0.06 0.00 0.06 -0.01 0.00 0.02 3 1 0.23 0.42 -0.24 0.21 0.41 -0.22 0.11 0.34 -0.09 4 1 -0.25 -0.27 0.14 -0.19 -0.23 0.11 0.10 0.36 -0.10 5 1 0.04 -0.01 0.04 0.03 -0.02 0.08 0.20 0.05 -0.40 6 6 -0.05 -0.02 0.08 0.05 -0.01 -0.06 0.05 -0.06 -0.05 7 6 0.06 0.00 -0.09 -0.06 0.00 0.06 0.01 0.00 -0.02 8 1 -0.23 0.42 0.24 0.21 -0.41 -0.22 -0.11 0.34 0.09 9 1 -0.04 -0.01 -0.04 0.03 0.02 0.08 -0.20 0.05 0.40 10 1 0.25 -0.27 -0.14 -0.19 0.23 0.11 -0.10 0.36 0.10 11 6 -0.01 0.00 0.03 -0.01 0.09 0.00 0.00 0.00 0.00 12 6 0.01 0.00 -0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 13 1 0.08 -0.13 0.00 0.05 0.20 0.09 -0.01 0.00 0.00 14 1 -0.02 0.10 -0.03 0.08 0.21 -0.05 -0.01 -0.01 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 1513.9682 1567.6609 Red. masses -- 1.1082 1.6240 1.4398 Frc consts -- 1.4550 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 6 0.00 0.00 0.00 0.03 -0.01 -0.04 0.03 0.05 -0.05 3 1 0.00 -0.01 0.00 -0.15 -0.22 0.13 0.04 0.06 -0.01 4 1 0.01 0.00 0.00 -0.08 -0.30 0.05 -0.03 -0.32 0.08 5 1 0.00 0.00 0.00 -0.27 -0.05 0.41 -0.09 0.02 0.25 6 6 0.00 0.00 0.00 0.02 -0.16 -0.01 -0.02 0.05 0.02 7 6 0.00 0.00 0.00 0.03 0.01 -0.04 0.03 -0.05 -0.05 8 1 0.00 -0.01 0.00 -0.15 0.22 0.13 0.04 -0.06 -0.01 9 1 0.00 0.00 0.00 -0.27 0.05 0.41 -0.09 -0.02 0.25 10 1 -0.01 0.00 0.00 -0.08 0.30 0.05 -0.03 0.32 0.08 11 6 0.01 0.07 0.00 -0.02 -0.01 0.00 0.02 0.10 0.01 12 6 -0.01 0.07 0.00 -0.02 0.01 0.00 0.02 -0.10 0.01 13 1 -0.02 -0.38 -0.31 0.02 0.10 0.09 -0.03 -0.27 -0.27 14 1 -0.19 -0.40 0.24 0.08 0.10 -0.06 -0.18 -0.27 0.20 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 -- 1612.9423 1616.7493 3152.3742 Red. masses -- 2.4766 2.3697 1.0816 Frc consts -- 3.7962 3.6494 6.3326 IR Inten -- 1.2997 0.6287 4.0099 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 6 -0.06 -0.08 0.06 -0.10 -0.10 0.10 0.00 0.01 0.00 3 1 -0.10 -0.14 0.05 -0.09 -0.37 0.04 -0.34 0.31 0.49 4 1 0.06 0.35 -0.07 0.06 0.38 -0.03 -0.02 0.03 0.06 5 1 0.07 -0.06 -0.21 0.16 -0.08 -0.33 -0.01 -0.20 -0.02 6 6 0.06 -0.16 -0.04 -0.11 0.10 0.11 -0.03 -0.03 0.04 7 6 -0.06 0.08 0.06 0.10 -0.10 -0.10 0.00 0.01 0.00 8 1 -0.10 0.14 0.05 0.09 -0.37 -0.04 0.34 0.31 -0.49 9 1 0.07 0.06 -0.21 -0.16 -0.08 0.33 0.01 -0.20 0.02 10 1 0.06 -0.35 -0.07 -0.06 0.38 0.03 0.02 0.03 -0.06 11 6 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 -0.22 -0.24 0.01 0.00 0.01 0.02 0.02 -0.03 14 1 -0.12 -0.22 0.21 0.01 0.00 0.00 0.00 0.01 0.02 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 3162.7763 3170.0457 Red. masses -- 1.0534 1.0647 1.0617 Frc consts -- 6.2047 6.2753 6.2862 IR Inten -- 3.0084 23.4169 26.8801 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 6 0.01 0.01 -0.01 -0.01 -0.03 0.02 -0.02 -0.03 0.03 3 1 0.05 -0.05 -0.07 0.19 -0.18 -0.28 -0.08 0.07 0.12 4 1 -0.04 0.05 0.13 0.10 -0.12 -0.29 0.12 -0.15 -0.35 5 1 -0.01 -0.15 -0.02 0.02 0.48 0.06 0.02 0.51 0.06 6 6 0.01 0.00 -0.01 -0.02 -0.02 0.02 -0.01 0.00 0.01 7 6 -0.01 0.01 0.01 -0.01 0.03 0.02 0.02 -0.03 -0.03 8 1 -0.05 -0.05 0.07 0.19 0.18 -0.28 0.08 0.07 -0.12 9 1 0.01 -0.15 0.02 0.02 -0.48 0.06 -0.02 0.51 -0.06 10 1 0.04 0.05 -0.13 0.10 0.12 -0.29 -0.12 -0.15 0.35 11 6 -0.02 -0.04 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 12 6 0.02 -0.04 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 13 1 0.24 0.26 -0.41 -0.03 -0.04 0.06 0.08 0.09 -0.13 14 1 -0.05 0.19 0.34 0.01 -0.03 -0.05 -0.02 0.07 0.12 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 3177.0730 3238.5980 Red. masses -- 1.0664 1.0830 1.1144 Frc consts -- 6.3301 6.4407 6.8867 IR Inten -- 10.4204 7.5629 1.0407 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 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 -0.02 -0.02 3 1 -0.09 0.09 0.14 -0.28 0.26 0.40 -0.01 0.01 0.02 4 1 0.01 -0.02 -0.04 0.09 -0.11 -0.26 -0.06 0.07 0.17 5 1 0.00 -0.01 0.00 0.01 0.28 0.03 0.01 0.16 0.01 6 6 0.01 0.01 -0.01 0.03 0.02 -0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.02 0.02 8 1 -0.09 -0.09 0.14 -0.28 -0.26 0.40 0.01 0.01 -0.02 9 1 0.00 0.01 0.00 0.01 -0.28 0.03 -0.01 0.15 -0.01 10 1 0.01 0.02 -0.04 0.09 0.11 -0.26 0.06 0.07 -0.17 11 6 0.02 0.05 0.00 0.00 -0.01 0.00 -0.02 0.01 0.06 12 6 0.02 -0.05 0.00 0.00 0.01 0.00 0.02 0.01 -0.06 13 1 -0.24 -0.26 0.40 0.06 0.07 -0.10 0.17 0.19 -0.27 14 1 0.05 -0.20 -0.36 -0.01 0.05 0.10 0.06 -0.27 -0.46 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 -- 3244.4090 3246.7710 3262.8895 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9111 6.9191 7.0053 IR Inten -- 8.1455 15.9397 22.3089 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 6 0.01 -0.05 -0.04 0.01 -0.05 -0.04 0.00 0.01 0.01 3 1 -0.04 0.04 0.06 -0.03 0.03 0.05 0.00 0.00 -0.01 4 1 -0.17 0.19 0.48 -0.16 0.18 0.47 0.02 -0.02 -0.06 5 1 0.03 0.42 0.04 0.02 0.38 0.03 0.00 -0.05 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.05 -0.04 -0.01 -0.05 0.04 0.00 -0.01 0.01 8 1 -0.04 -0.04 0.06 0.03 0.03 -0.05 0.00 0.00 -0.01 9 1 0.03 -0.42 0.04 -0.02 0.38 -0.03 0.00 0.05 0.00 10 1 -0.17 -0.19 0.48 0.16 0.18 -0.47 0.02 0.02 -0.06 11 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 0.01 0.07 12 6 0.00 0.00 0.01 -0.01 0.00 0.02 -0.02 -0.01 0.07 13 1 0.02 0.02 -0.02 -0.07 -0.08 0.12 0.19 0.22 -0.31 14 1 0.01 -0.04 -0.07 -0.02 0.10 0.17 0.06 -0.28 -0.48 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 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 415.83524 521.83521 800.09946 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 2.25565 1 imaginary frequencies ignored. Zero-point vibrational energy 369028.9 (Joules/Mol) 88.20004 (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 1001.32 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 24.806 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 0.894827D-51 -51.048261 -117.542964 Total V=0 0.400624D+14 13.602737 31.321459 Vib (Bot) 0.205256D-63 -63.687704 -146.646358 Vib (Bot) 1 0.149487D+01 0.174604 0.402040 Vib (Bot) 2 0.989086D+00 -0.004766 -0.010974 Vib (Bot) 3 0.675991D+00 -0.170059 -0.391575 Vib (Bot) 4 0.483965D+00 -0.315186 -0.725742 Vib (Bot) 5 0.438222D+00 -0.358306 -0.825030 Vib (Bot) 6 0.337416D+00 -0.471834 -1.086439 Vib (Bot) 7 0.255653D+00 -0.592349 -1.363933 Vib (V=0) 0.918954D+01 0.963294 2.218066 Vib (V=0) 1 0.207627D+01 0.317285 0.730575 Vib (V=0) 2 0.160828D+01 0.206363 0.475167 Vib (V=0) 3 0.134081D+01 0.127368 0.293275 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 0.098214 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 -0.000008969 0.000004958 -0.000000071 2 6 -0.000004377 -0.000009194 -0.000003246 3 1 -0.000000914 0.000000548 0.000001168 4 1 0.000003938 -0.000002924 -0.000003843 5 1 0.000008874 -0.000000373 0.000002403 6 6 -0.000009510 -0.000005218 0.000000195 7 6 -0.000004112 0.000009639 -0.000002996 8 1 -0.000000913 -0.000000593 0.000001178 9 1 0.000008545 0.000000406 0.000002077 10 1 0.000003936 0.000002642 -0.000003565 11 6 0.000007779 -0.000001636 0.000002994 12 6 0.000006911 0.000001512 0.000002363 13 1 -0.000005368 0.000004569 -0.000000121 14 1 -0.000000586 -0.000003488 0.000000670 15 1 0.000000308 0.000003472 0.000000513 16 1 -0.000005542 -0.000004321 0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009639 RMS 0.000004447 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019636 RMS 0.000004831 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 0.46062 Eigenvalues --- 0.46280 0.50298 Eigenvectors required to have negative eigenvalues: R6 R11 D43 D39 D4 1 0.58159 0.58159 0.18738 -0.18737 0.17758 D21 D1 D24 A8 A18 1 -0.17757 0.15018 -0.15018 -0.11871 -0.11871 Angle between quadratic step and forces= 39.11 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014549 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 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R2 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R3 2.65924 0.00000 0.00000 0.00003 0.00003 2.65926 R4 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 R5 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R6 4.29376 0.00000 0.00000 -0.00008 -0.00008 4.29368 R7 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R8 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R9 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R10 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 R11 4.29373 0.00000 0.00000 -0.00006 -0.00006 4.29368 R12 2.61929 -0.00001 0.00000 -0.00001 -0.00001 2.61928 R13 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R14 2.04882 0.00000 0.00000 0.00000 0.00000 2.04881 R15 2.04882 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 2.12990 -0.00001 0.00000 -0.00009 -0.00009 2.12981 A3 2.05800 0.00000 0.00000 0.00005 0.00005 2.05804 A4 2.10580 0.00000 0.00000 -0.00004 -0.00004 2.10576 A5 2.09492 0.00000 0.00000 0.00010 0.00010 2.09501 A6 1.78453 0.00002 0.00000 0.00019 0.00019 1.78472 A7 1.99837 0.00000 0.00000 -0.00003 -0.00003 1.99834 A8 1.47755 -0.00001 0.00000 -0.00015 -0.00015 1.47740 A9 1.82361 -0.00001 0.00000 -0.00014 -0.00014 1.82348 A10 2.12990 -0.00001 0.00000 -0.00009 -0.00009 2.12981 A11 2.05800 0.00000 0.00000 0.00005 0.00005 2.05804 A12 2.07107 0.00000 0.00000 0.00004 0.00004 2.07111 A13 2.09492 0.00000 0.00000 0.00009 0.00009 2.09501 A14 2.10580 0.00000 0.00000 -0.00004 -0.00004 2.10576 A15 1.78452 0.00002 0.00000 0.00020 0.00020 1.78472 A16 1.99837 0.00000 0.00000 -0.00003 -0.00003 1.99834 A17 1.82361 -0.00001 0.00000 -0.00013 -0.00013 1.82348 A18 1.47756 -0.00001 0.00000 -0.00016 -0.00016 1.47740 A19 1.90448 0.00000 0.00000 -0.00004 -0.00004 1.90444 A20 1.58459 0.00000 0.00000 -0.00014 -0.00014 1.58446 A21 1.59390 0.00000 0.00000 0.00008 0.00008 1.59399 A22 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A23 2.09540 0.00000 0.00000 -0.00006 -0.00006 2.09534 A24 2.00996 0.00000 0.00000 0.00000 0.00000 2.00996 A25 1.90448 0.00000 0.00000 -0.00004 -0.00004 1.90444 A26 1.59391 0.00000 0.00000 0.00008 0.00008 1.59399 A27 1.58458 0.00000 0.00000 -0.00013 -0.00013 1.58446 A28 2.09539 0.00000 0.00000 -0.00005 -0.00005 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 2.80344 0.00000 0.00000 0.00000 0.00000 2.80344 D2 0.11439 0.00000 0.00000 -0.00005 -0.00005 0.11434 D3 -1.89106 0.00000 0.00000 -0.00007 -0.00007 -1.89114 D4 -0.57785 0.00000 0.00000 0.00002 0.00002 -0.57783 D5 3.01629 0.00000 0.00000 -0.00004 -0.00004 3.01625 D6 1.01083 0.00000 0.00000 -0.00006 -0.00006 1.01078 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.90361 0.00000 0.00000 -0.00001 -0.00001 -2.90362 D9 2.90361 0.00000 0.00000 0.00002 0.00002 2.90362 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.86359 0.00000 0.00000 -0.00003 -0.00003 -0.86362 D12 -2.99713 0.00000 0.00000 -0.00007 -0.00007 -2.99719 D13 1.27558 0.00000 0.00000 -0.00007 -0.00007 1.27552 D14 1.23508 0.00000 0.00000 -0.00010 -0.00010 1.23498 D15 -0.89846 0.00000 0.00000 -0.00014 -0.00014 -0.89859 D16 -2.90893 0.00000 0.00000 -0.00014 -0.00014 -2.90907 D17 -3.05925 -0.00001 0.00000 -0.00017 -0.00017 -3.05942 D18 1.09040 0.00000 0.00000 -0.00020 -0.00020 1.09019 D19 -0.92008 0.00000 0.00000 -0.00020 -0.00020 -0.92029 D20 -3.01630 0.00000 0.00000 0.00005 0.00005 -3.01625 D21 0.57784 0.00000 0.00000 -0.00001 -0.00001 0.57783 D22 -1.01084 0.00000 0.00000 0.00007 0.00007 -1.01078 D23 -0.11440 0.00000 0.00000 0.00006 0.00006 -0.11434 D24 -2.80345 0.00000 0.00000 0.00000 0.00000 -2.80344 D25 1.89105 0.00000 0.00000 0.00008 0.00008 1.89114 D26 0.86364 0.00000 0.00000 -0.00002 -0.00002 0.86361 D27 -1.27553 0.00000 0.00000 0.00001 0.00001 -1.27552 D28 2.99718 0.00000 0.00000 0.00001 0.00001 2.99719 D29 3.05931 0.00001 0.00000 0.00011 0.00011 3.05942 D30 0.92014 0.00000 0.00000 0.00014 0.00014 0.92029 D31 -1.09034 0.00000 0.00000 0.00014 0.00014 -1.09019 D32 -1.23503 0.00000 0.00000 0.00004 0.00004 -1.23498 D33 2.90899 0.00000 0.00000 0.00008 0.00008 2.90907 D34 0.89852 0.00000 0.00000 0.00008 0.00008 0.89859 D35 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D36 1.80167 0.00000 0.00000 0.00008 0.00008 1.80174 D37 -1.78928 0.00001 0.00000 0.00017 0.00017 -1.78911 D38 1.78923 -0.00001 0.00000 -0.00012 -0.00012 1.78911 D39 -2.69226 0.00000 0.00000 -0.00007 -0.00007 -2.69233 D40 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D41 -1.80172 0.00000 0.00000 -0.00002 -0.00002 -1.80174 D42 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D43 2.69221 0.00000 0.00000 0.00012 0.00012 2.69233 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000429 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-1.398885D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4072 -DE/DX = 0.0 ! ! R4 R(2,4) 1.084 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0873 -DE/DX = 0.0 ! ! R6 R(2,11) 2.2722 -DE/DX = 0.0 ! ! R7 R(6,7) 1.3831 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0891 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0873 -DE/DX = 0.0 ! ! R10 R(7,10) 1.084 -DE/DX = 0.0 ! ! R11 R(7,12) 2.2721 -DE/DX = 0.0 ! ! R12 R(11,12) 1.3861 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0863 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0842 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0842 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.6633 -DE/DX = 0.0 ! ! A2 A(2,1,6) 122.0342 -DE/DX = 0.0 ! ! A3 A(3,1,6) 117.9146 -DE/DX = 0.0 ! ! A4 A(1,2,4) 120.6536 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.0299 -DE/DX = 0.0 ! ! A6 A(1,2,11) 102.2458 -DE/DX = 0.0 ! ! A7 A(4,2,5) 114.498 -DE/DX = 0.0 ! ! A8 A(4,2,11) 84.6576 -DE/DX = 0.0 ! ! A9 A(5,2,11) 104.4853 -DE/DX = 0.0 ! ! A10 A(1,6,7) 122.034 -DE/DX = 0.0 ! ! A11 A(1,6,8) 117.9146 -DE/DX = 0.0 ! ! A12 A(7,6,8) 118.6634 -DE/DX = 0.0 ! ! A13 A(6,7,9) 120.0303 -DE/DX = 0.0 ! ! A14 A(6,7,10) 120.6533 -DE/DX = 0.0 ! ! A15 A(6,7,12) 102.2456 -DE/DX = 0.0 ! ! A16 A(9,7,10) 114.4979 -DE/DX = 0.0 ! ! A17 A(9,7,12) 104.485 -DE/DX = 0.0 ! ! A18 A(10,7,12) 84.658 -DE/DX = 0.0 ! ! A19 A(2,11,12) 109.1185 -DE/DX = 0.0 ! ! A20 A(2,11,13) 90.7904 -DE/DX = 0.0 ! ! A21 A(2,11,14) 91.3239 -DE/DX = 0.0 ! ! A22 A(12,11,13) 119.968 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.0574 -DE/DX = 0.0 ! ! A24 A(13,11,14) 115.162 -DE/DX = 0.0 ! ! A25 A(7,12,11) 109.1185 -DE/DX = 0.0 ! ! A26 A(7,12,15) 91.3241 -DE/DX = 0.0 ! ! A27 A(7,12,16) 90.7898 -DE/DX = 0.0 ! ! A28 A(11,12,15) 120.0572 -DE/DX = 0.0 ! ! A29 A(11,12,16) 119.9684 -DE/DX = 0.0 ! ! A30 A(15,12,16) 115.162 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 160.6253 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 6.5543 -DE/DX = 0.0 ! ! D3 D(3,1,2,11) -108.35 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -33.1084 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) 172.8206 -DE/DX = 0.0 ! ! D6 D(6,1,2,11) 57.9163 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -166.3646 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 166.3644 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -0.0002 -DE/DX = 0.0 ! ! D11 D(1,2,11,12) -49.4798 -DE/DX = 0.0 ! ! D12 D(1,2,11,13) -171.7227 -DE/DX = 0.0 ! ! D13 D(1,2,11,14) 73.0854 -DE/DX = 0.0 ! ! D14 D(4,2,11,12) 70.7651 -DE/DX = 0.0 ! ! D15 D(4,2,11,13) -51.4778 -DE/DX = 0.0 ! ! D16 D(4,2,11,14) -166.6697 -DE/DX = 0.0 ! ! D17 D(5,2,11,12) -175.282 -DE/DX = 0.0 ! ! D18 D(5,2,11,13) 62.4751 -DE/DX = 0.0 ! ! D19 D(5,2,11,14) -52.7168 -DE/DX = 0.0 ! ! D20 D(1,6,7,9) -172.8211 -DE/DX = 0.0 ! ! D21 D(1,6,7,10) 33.1078 -DE/DX = 0.0 ! ! D22 D(1,6,7,12) -57.9171 -DE/DX = 0.0 ! ! D23 D(8,6,7,9) -6.5546 -DE/DX = 0.0 ! ! D24 D(8,6,7,10) -160.6257 -DE/DX = 0.0 ! ! D25 D(8,6,7,12) 108.3493 -DE/DX = 0.0 ! ! D26 D(6,7,12,11) 49.4829 -DE/DX = 0.0 ! ! D27 D(6,7,12,15) -73.0822 -DE/DX = 0.0 ! ! D28 D(6,7,12,16) 171.7259 -DE/DX = 0.0 ! ! D29 D(9,7,12,11) 175.2853 -DE/DX = 0.0 ! ! D30 D(9,7,12,15) 52.7202 -DE/DX = 0.0 ! ! D31 D(9,7,12,16) -62.4717 -DE/DX = 0.0 ! ! D32 D(10,7,12,11) -70.7618 -DE/DX = 0.0 ! ! D33 D(10,7,12,15) 166.6731 -DE/DX = 0.0 ! ! D34 D(10,7,12,16) 51.4812 -DE/DX = 0.0 ! ! D35 D(2,11,12,7) -0.0017 -DE/DX = 0.0 ! ! D36 D(2,11,12,15) 103.2279 -DE/DX = 0.0 ! ! D37 D(2,11,12,16) -102.5181 -DE/DX = 0.0 ! ! D38 D(13,11,12,7) 102.5154 -DE/DX = 0.0 ! ! D39 D(13,11,12,15) -154.2551 -DE/DX = 0.0 ! ! D40 D(13,11,12,16) -0.0011 -DE/DX = 0.0 ! ! D41 D(14,11,12,7) -103.231 -DE/DX = 0.0 ! ! D42 D(14,11,12,15) -0.0015 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 17 11:56:58 2017.