Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4528. 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 14-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\DieneDFTQ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=101,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=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; 1/14=-1,18=20,19=15,26=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 1.2602 0.72616 -0.10418 C 0.11367 1.42504 -0.06432 C -1.19526 0.73148 0.23996 C -1.19527 -0.73148 -0.23995 C 0.11366 -1.42504 0.06432 C 1.2602 -0.72617 0.10418 H 2.2109 1.22715 -0.2727 H 0.1157 2.50622 -0.18494 H -1.36106 0.76202 1.33065 H -2.03711 -1.27215 0.20838 H 0.1157 -2.50622 0.18494 H 2.2109 -1.22716 0.27271 H -1.36106 -0.76202 -1.33065 H -2.03711 1.27216 -0.20838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 estimate D2E/DX2 ! ! R2 R(1,6) 1.4672 estimate D2E/DX2 ! ! R3 R(1,7) 1.0878 estimate D2E/DX2 ! ! R4 R(2,3) 1.5123 estimate D2E/DX2 ! ! R5 R(2,8) 1.0879 estimate D2E/DX2 ! ! R6 R(3,4) 1.5397 estimate D2E/DX2 ! ! R7 R(3,9) 1.1036 estimate D2E/DX2 ! ! R8 R(3,14) 1.0964 estimate D2E/DX2 ! ! R9 R(4,5) 1.5123 estimate D2E/DX2 ! ! R10 R(4,10) 1.0964 estimate D2E/DX2 ! ! R11 R(4,13) 1.1036 estimate D2E/DX2 ! ! R12 R(5,6) 1.3433 estimate D2E/DX2 ! ! R13 R(5,11) 1.0879 estimate D2E/DX2 ! ! R14 R(6,12) 1.0878 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.7151 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.7261 estimate D2E/DX2 ! ! A3 A(6,1,7) 118.5486 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4049 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.8079 estimate D2E/DX2 ! ! A6 A(3,2,8) 118.6676 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.9048 estimate D2E/DX2 ! ! A8 A(2,3,9) 108.4323 estimate D2E/DX2 ! ! A9 A(2,3,14) 110.8645 estimate D2E/DX2 ! ! A10 A(4,3,9) 109.5317 estimate D2E/DX2 ! ! A11 A(4,3,14) 109.9451 estimate D2E/DX2 ! ! A12 A(9,3,14) 105.9697 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.9048 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.9451 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.5317 estimate D2E/DX2 ! ! A16 A(5,4,10) 110.8645 estimate D2E/DX2 ! ! A17 A(5,4,13) 108.4323 estimate D2E/DX2 ! ! A18 A(10,4,13) 105.9697 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.4049 estimate D2E/DX2 ! ! A20 A(4,5,11) 118.6677 estimate D2E/DX2 ! ! A21 A(6,5,11) 120.8079 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.715 estimate D2E/DX2 ! ! A23 A(1,6,12) 118.5486 estimate D2E/DX2 ! ! A24 A(5,6,12) 120.7262 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 1.9343 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 177.9059 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -176.8887 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.9171 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 13.7962 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -167.3556 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -167.3556 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 11.4926 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -30.0858 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 90.8342 estimate D2E/DX2 ! ! D11 D(1,2,3,14) -153.2283 estimate D2E/DX2 ! ! D12 D(8,2,3,4) 153.8573 estimate D2E/DX2 ! ! D13 D(8,2,3,9) -85.2227 estimate D2E/DX2 ! ! D14 D(8,2,3,14) 30.7148 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 42.2171 estimate D2E/DX2 ! ! D16 D(2,3,4,10) 165.8784 estimate D2E/DX2 ! ! D17 D(2,3,4,13) -78.0634 estimate D2E/DX2 ! ! D18 D(9,3,4,5) -78.0635 estimate D2E/DX2 ! ! D19 D(9,3,4,10) 45.5978 estimate D2E/DX2 ! ! D20 D(9,3,4,13) 161.656 estimate D2E/DX2 ! ! D21 D(14,3,4,5) 165.8783 estimate D2E/DX2 ! ! D22 D(14,3,4,10) -70.4605 estimate D2E/DX2 ! ! D23 D(14,3,4,13) 45.5978 estimate D2E/DX2 ! ! D24 D(3,4,5,6) -30.0857 estimate D2E/DX2 ! ! D25 D(3,4,5,11) 153.8573 estimate D2E/DX2 ! ! D26 D(10,4,5,6) -153.2283 estimate D2E/DX2 ! ! D27 D(10,4,5,11) 30.7146 estimate D2E/DX2 ! ! D28 D(13,4,5,6) 90.8343 estimate D2E/DX2 ! ! D29 D(13,4,5,11) -85.2228 estimate D2E/DX2 ! ! D30 D(4,5,6,1) 1.9341 estimate D2E/DX2 ! ! D31 D(4,5,6,12) -176.8889 estimate D2E/DX2 ! ! D32 D(11,5,6,1) 177.906 estimate D2E/DX2 ! ! D33 D(11,5,6,12) -0.917 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260196 0.726164 -0.104181 2 6 0 0.113666 1.425044 -0.064321 3 6 0 -1.195264 0.731482 0.239955 4 6 0 -1.195265 -0.731480 -0.239954 5 6 0 0.113663 -1.425044 0.064320 6 6 0 1.260195 -0.726166 0.104181 7 1 0 2.210897 1.227154 -0.272704 8 1 0 0.115701 2.506221 -0.184940 9 1 0 -1.361061 0.762018 1.330652 10 1 0 -2.037110 -1.272152 0.208376 11 1 0 0.115697 -2.506222 0.184940 12 1 0 2.210895 -1.227157 0.272705 13 1 0 -1.361062 -0.762015 -1.330651 14 1 0 -2.037108 1.272155 -0.208376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343337 0.000000 3 C 2.479464 1.512253 0.000000 4 C 2.858750 2.528783 1.539666 0.000000 5 C 2.443487 2.852990 2.528783 1.512252 0.000000 6 C 1.467200 2.443486 2.858750 2.479464 1.343337 7 H 1.087761 2.116828 3.480006 3.929282 3.397960 8 H 2.117780 1.087886 2.246968 3.493475 3.939160 9 H 2.988481 2.135503 1.103649 2.173667 2.926029 10 H 3.868228 3.460501 2.173534 1.096371 2.161007 11 H 3.441190 3.939161 3.493476 2.246968 1.087887 12 H 2.204843 3.397959 3.929282 3.480006 2.116829 13 H 3.254212 2.926028 2.173666 1.103649 2.135501 14 H 3.343827 2.161008 1.096371 2.173534 3.460500 6 7 8 9 10 6 C 0.000000 7 H 2.204844 0.000000 8 H 3.441189 2.456331 0.000000 9 H 3.254214 3.942840 2.742278 0.000000 10 H 3.343827 4.952124 4.366394 2.419585 0.000000 11 H 2.117781 4.305508 5.026072 3.764952 2.481543 12 H 1.087760 2.514182 4.305507 4.223143 4.248730 13 H 2.988481 4.223143 3.764950 3.066792 1.756669 14 H 3.868228 4.248730 2.481543 1.756669 2.578213 11 12 13 14 11 H 0.000000 12 H 2.456332 0.000000 13 H 2.742278 3.942840 0.000000 14 H 4.366394 4.952124 2.419584 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.260199 -0.726160 -0.104181 2 6 0 -0.113671 -1.425044 -0.064321 3 6 0 1.195261 -0.731486 0.239955 4 6 0 1.195267 0.731476 -0.239954 5 6 0 -0.113658 1.425044 0.064320 6 6 0 -1.260193 0.726170 0.104181 7 1 0 -2.210901 -1.227146 -0.272704 8 1 0 -0.115710 -2.506221 -0.184940 9 1 0 1.361058 -0.762023 1.330652 10 1 0 2.037114 1.272145 0.208376 11 1 0 -0.115688 2.506222 0.184940 12 1 0 -2.210891 1.227165 0.272705 13 1 0 1.361065 0.762010 -1.330651 14 1 0 2.037103 -1.272162 -0.208376 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547702 5.0411557 2.6739989 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.381430351287 -1.372242632090 -0.196873644147 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 -2.381430351287 -1.372242632090 -0.196873644147 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 -2.381430351287 -1.372242632090 -0.196873644147 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.381430351287 -1.372242632090 -0.196873644147 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.214807289760 -2.692942046488 -0.121549160490 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 -0.214807289760 -2.692942046488 -0.121549160490 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 -0.214807289760 -2.692942046488 -0.121549160490 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.214807289760 -2.692942046488 -0.121549160490 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.258716543620 -1.382308503550 0.453449148320 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.258716543620 -1.382308503550 0.453449148320 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.258716543620 -1.382308503550 0.453449148320 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.258716543620 -1.382308503550 0.453449148320 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.258728149577 1.382289019245 -0.453447430387 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.258728149577 1.382289019245 -0.453447430387 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.258728149577 1.382289019245 -0.453447430387 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.258728149577 1.382289019245 -0.453447430387 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -0.214782691783 2.692943728083 0.121547098971 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -0.214782691783 2.692943728083 0.121547098971 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -0.214782691783 2.692943728083 0.121547098971 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -0.214782691783 2.692943728083 0.121547098971 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.381418815942 1.372263322460 0.196873472354 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -2.381418815942 1.372263322460 0.196873472354 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -2.381418815942 1.372263322460 0.196873472354 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.381418815942 1.372263322460 0.196873472354 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.177998202851 -2.318970213338 -0.515335961239 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -4.177998202851 -2.318970213338 -0.515335961239 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 27 P 1 bf 93 - 95 -4.177998202851 -2.318970213338 -0.515335961239 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 28 S 3 bf 96 - 96 -0.218660063054 -4.736070464134 -0.349486036913 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 29 S 1 bf 97 - 97 -0.218660063054 -4.736070464134 -0.349486036913 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 30 P 1 bf 98 - 100 -0.218660063054 -4.736070464134 -0.349486036913 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 101 - 101 2.572027264468 -1.440014281880 2.514567772280 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 102 - 102 2.572027264468 -1.440014281880 2.514567772280 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 33 P 1 bf 103 - 105 2.572027264468 -1.440014281880 2.514567772280 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 106 - 106 3.849588236768 2.404005435863 0.393773486770 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 107 - 107 3.849588236768 2.404005435863 0.393773486770 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 36 P 1 bf 108 - 110 3.849588236768 2.404005435863 0.393773486770 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 -0.218619214117 4.736074062480 0.349485865119 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 -0.218619214117 4.736074062480 0.349485865119 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 -0.218619214117 4.736074062480 0.349485865119 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 -4.177978123145 2.319005421548 0.515337679172 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 -4.177978123145 2.319005421548 0.515337679172 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 -4.177978123145 2.319005421548 0.515337679172 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 2.572039276027 1.439990705575 -2.514566054347 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 2.572039276027 1.439990705575 -2.514566054347 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 2.572039276027 1.439990705575 -2.514566054347 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 3.849567559355 -2.404037992078 -0.393773658563 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 3.849567559355 -2.404037992078 -0.393773658563 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 3.849567559355 -2.404037992078 -0.393773658563 0.1100000000D+01 0.1000000000D+01 There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609318155 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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=37452126. 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) = -233.430957957 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0102 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18547 -10.18527 -10.18172 -10.18172 -10.17910 Alpha occ. eigenvalues -- -10.17878 -0.83060 -0.73489 -0.73447 -0.61242 Alpha occ. eigenvalues -- -0.58207 -0.49965 -0.48202 -0.43667 -0.41465 Alpha occ. eigenvalues -- -0.40882 -0.38535 -0.36419 -0.32781 -0.31267 Alpha occ. eigenvalues -- -0.29979 -0.20601 Alpha virt. eigenvalues -- -0.01800 0.08631 0.09760 0.13977 0.14091 Alpha virt. eigenvalues -- 0.15340 0.16824 0.17355 0.19452 0.21179 Alpha virt. eigenvalues -- 0.23314 0.25531 0.26895 0.34021 0.40637 Alpha virt. eigenvalues -- 0.47884 0.48116 0.52931 0.55086 0.57761 Alpha virt. eigenvalues -- 0.58435 0.59686 0.60720 0.63613 0.63947 Alpha virt. eigenvalues -- 0.64059 0.65959 0.71851 0.72736 0.75979 Alpha virt. eigenvalues -- 0.81923 0.82960 0.83443 0.84776 0.85512 Alpha virt. eigenvalues -- 0.89160 0.89335 0.92856 0.92865 0.95998 Alpha virt. eigenvalues -- 1.05020 1.05025 1.06326 1.16359 1.24330 Alpha virt. eigenvalues -- 1.31133 1.33477 1.37081 1.40888 1.43111 Alpha virt. eigenvalues -- 1.48176 1.52340 1.65264 1.69640 1.76984 Alpha virt. eigenvalues -- 1.80136 1.83236 1.86619 1.87741 1.87935 Alpha virt. eigenvalues -- 1.90153 1.95426 1.99564 2.02450 2.02953 Alpha virt. eigenvalues -- 2.09083 2.12198 2.17006 2.18142 2.24895 Alpha virt. eigenvalues -- 2.32149 2.33178 2.34701 2.37981 2.39061 Alpha virt. eigenvalues -- 2.44432 2.45480 2.46446 2.47835 2.49270 Alpha virt. eigenvalues -- 2.53028 2.56168 2.59468 2.63422 2.66558 Alpha virt. eigenvalues -- 2.67173 2.70264 2.81805 2.82986 2.88385 Alpha virt. eigenvalues -- 2.89076 3.01352 3.02681 3.24813 3.25909 Alpha virt. eigenvalues -- 3.26861 3.27548 3.31419 3.42860 3.47902 Alpha virt. eigenvalues -- 3.52543 3.76779 4.15446 4.22609 4.31348 Alpha virt. eigenvalues -- 4.51343 4.52809 4.76302 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18547 -10.18527 -10.18172 -10.18172 -10.17910 1 1 C 1S 0.00102 -0.00174 0.10803 0.10041 0.69321 2 2S -0.00012 -0.00019 0.00488 0.00465 0.03440 3 2PX -0.00011 0.00000 -0.00020 -0.00022 0.00005 4 2PY 0.00000 -0.00005 0.00004 0.00020 -0.00010 5 2PZ 0.00000 0.00005 -0.00002 0.00000 -0.00001 6 3S 0.00044 0.00227 0.00266 0.00316 -0.00821 7 3PX 0.00018 0.00094 0.00171 0.00208 -0.00142 8 3PY -0.00038 0.00157 -0.00029 -0.00027 0.00070 9 3PZ -0.00001 0.00015 0.00024 0.00019 -0.00017 10 4XX -0.00003 -0.00004 -0.00122 -0.00117 -0.00641 11 4YY 0.00001 -0.00001 -0.00124 -0.00114 -0.00677 12 4ZZ -0.00012 -0.00004 -0.00118 -0.00106 -0.00675 13 4XY -0.00005 0.00000 0.00006 -0.00002 -0.00001 14 4XZ 0.00001 -0.00003 -0.00001 0.00001 0.00006 15 4YZ 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 16 2 C 1S 0.02199 -0.02401 0.68004 0.70730 -0.11022 17 2S 0.00079 -0.00108 0.03379 0.03513 -0.00594 18 2PX -0.00013 0.00006 0.00007 0.00010 0.00021 19 2PY -0.00013 -0.00001 0.00005 0.00005 -0.00017 20 2PZ -0.00001 0.00003 0.00002 0.00004 -0.00002 21 3S 0.00324 -0.00430 -0.01038 -0.01084 0.00522 22 3PX 0.00207 -0.00182 0.00011 0.00001 -0.00117 23 3PY 0.00143 -0.00177 -0.00207 -0.00180 0.00163 24 3PZ 0.00037 -0.00045 -0.00041 -0.00026 0.00014 25 4XX -0.00050 0.00046 -0.00625 -0.00657 0.00083 26 4YY -0.00030 0.00032 -0.00620 -0.00645 0.00081 27 4ZZ -0.00041 0.00030 -0.00651 -0.00676 0.00092 28 4XY -0.00008 0.00013 -0.00011 -0.00009 0.00002 29 4XZ -0.00003 0.00007 0.00001 0.00004 -0.00002 30 4YZ -0.00005 -0.00005 0.00002 0.00004 -0.00001 31 3 C 1S 0.70187 -0.70180 -0.02164 -0.02455 0.00242 32 2S 0.03525 -0.03565 -0.00128 -0.00120 0.00007 33 2PX -0.00003 -0.00002 0.00016 0.00009 0.00006 34 2PY -0.00003 -0.00001 -0.00006 0.00014 0.00001 35 2PZ 0.00006 -0.00001 -0.00002 0.00009 -0.00002 36 3S -0.01099 0.01858 0.00268 0.00305 -0.00067 37 3PX 0.00122 -0.00140 -0.00169 -0.00114 0.00020 38 3PY 0.00108 0.00213 0.00009 -0.00051 0.00005 39 3PZ -0.00015 -0.00113 0.00021 -0.00071 0.00018 40 4XX -0.00632 0.00610 -0.00006 0.00000 0.00003 41 4YY -0.00656 0.00602 0.00001 0.00004 0.00000 42 4ZZ -0.00621 0.00599 0.00005 0.00016 -0.00005 43 4XY -0.00012 0.00008 -0.00011 -0.00009 0.00004 44 4XZ -0.00004 0.00007 -0.00005 -0.00004 0.00003 45 4YZ 0.00012 0.00002 -0.00005 -0.00002 0.00001 46 4 C 1S 0.70169 0.70198 -0.02254 0.02374 0.00242 47 2S 0.03525 0.03566 -0.00133 0.00116 0.00007 48 2PX -0.00003 0.00002 0.00017 -0.00008 0.00006 49 2PY 0.00003 -0.00001 0.00005 0.00014 -0.00001 50 2PZ -0.00006 -0.00001 0.00002 0.00009 0.00002 51 3S -0.01099 -0.01858 0.00279 -0.00295 -0.00067 52 3PX 0.00122 0.00141 -0.00173 0.00108 0.00020 53 3PY -0.00108 0.00213 -0.00008 -0.00051 -0.00005 54 3PZ 0.00015 -0.00113 -0.00018 -0.00071 -0.00018 55 4XX -0.00632 -0.00611 -0.00006 0.00000 0.00003 56 4YY -0.00656 -0.00603 0.00001 -0.00004 0.00000 57 4ZZ -0.00621 -0.00599 0.00006 -0.00015 -0.00005 58 4XY 0.00012 0.00008 0.00012 -0.00009 -0.00004 59 4XZ 0.00004 0.00007 0.00005 -0.00004 -0.00003 60 4YZ 0.00012 -0.00002 -0.00005 0.00002 0.00001 61 5 C 1S 0.02199 0.02402 0.70568 -0.68173 -0.11023 62 2S 0.00079 0.00109 0.03506 -0.03386 -0.00594 63 2PX -0.00013 -0.00006 0.00007 -0.00010 0.00021 64 2PY 0.00013 -0.00001 -0.00005 0.00005 0.00017 65 2PZ 0.00001 0.00003 -0.00002 0.00004 0.00002 66 3S 0.00324 0.00430 -0.01077 0.01045 0.00522 67 3PX 0.00207 0.00182 0.00011 -0.00001 -0.00117 68 3PY -0.00143 -0.00177 0.00214 -0.00172 -0.00163 69 3PZ -0.00037 -0.00045 0.00042 -0.00024 -0.00014 70 4XX -0.00050 -0.00046 -0.00648 0.00634 0.00083 71 4YY -0.00030 -0.00032 -0.00643 0.00622 0.00081 72 4ZZ -0.00041 -0.00030 -0.00675 0.00651 0.00092 73 4XY 0.00008 0.00013 0.00012 -0.00009 -0.00002 74 4XZ 0.00003 0.00007 -0.00001 0.00004 0.00002 75 4YZ -0.00005 0.00005 0.00003 -0.00004 -0.00001 76 6 C 1S 0.00102 0.00174 0.11166 -0.09635 0.69330 77 2S -0.00012 0.00019 0.00505 -0.00446 0.03441 78 2PX -0.00011 0.00000 -0.00021 0.00022 0.00005 79 2PY 0.00000 -0.00005 -0.00004 0.00020 0.00010 80 2PZ 0.00000 0.00005 0.00002 0.00000 0.00001 81 3S 0.00044 -0.00227 0.00278 -0.00306 -0.00821 82 3PX 0.00018 -0.00094 0.00179 -0.00201 -0.00142 83 3PY 0.00038 0.00157 0.00030 -0.00026 -0.00070 84 3PZ 0.00001 0.00015 -0.00025 0.00018 0.00017 85 4XX -0.00003 0.00004 -0.00126 0.00112 -0.00641 86 4YY 0.00001 0.00001 -0.00128 0.00109 -0.00677 87 4ZZ -0.00012 0.00004 -0.00122 0.00102 -0.00675 88 4XY 0.00005 0.00000 -0.00006 -0.00002 0.00001 89 4XZ -0.00001 -0.00003 0.00001 0.00001 -0.00006 90 4YZ 0.00001 0.00002 -0.00001 0.00001 -0.00002 91 7 H 1S -0.00003 0.00007 -0.00004 0.00000 -0.00038 92 2S 0.00014 0.00034 0.00054 0.00045 0.00104 93 3PX 0.00002 0.00001 0.00003 0.00005 -0.00012 94 3PY 0.00002 -0.00002 0.00004 0.00000 -0.00010 95 3PZ 0.00000 0.00001 0.00000 0.00000 -0.00002 96 8 H 1S -0.00006 0.00006 -0.00038 -0.00037 0.00008 97 2S 0.00043 -0.00021 0.00076 0.00097 0.00018 98 3PX -0.00007 0.00008 -0.00002 -0.00002 -0.00001 99 3PY 0.00002 0.00002 -0.00018 -0.00019 0.00011 100 3PZ 0.00000 0.00001 -0.00001 -0.00002 0.00000 101 9 H 1S -0.00011 -0.00016 -0.00023 -0.00005 0.00000 102 2S 0.00205 -0.00181 0.00015 0.00046 -0.00008 103 3PX -0.00004 0.00002 -0.00001 -0.00006 0.00004 104 3PY 0.00006 -0.00001 -0.00008 0.00000 0.00001 105 3PZ 0.00014 -0.00020 -0.00007 -0.00006 -0.00001 106 10 H 1S -0.00014 0.00009 0.00004 0.00009 0.00003 107 2S 0.00161 0.00198 0.00052 0.00026 0.00014 108 3PX 0.00010 0.00010 -0.00006 0.00001 -0.00002 109 3PY 0.00008 0.00007 -0.00002 -0.00001 0.00000 110 3PZ 0.00010 0.00014 -0.00002 0.00003 0.00001 111 11 H 1S -0.00006 -0.00006 -0.00040 0.00035 0.00008 112 2S 0.00043 0.00021 0.00080 -0.00094 0.00018 113 3PX -0.00007 -0.00008 -0.00003 0.00002 -0.00001 114 3PY -0.00002 0.00002 0.00019 -0.00018 -0.00011 115 3PZ 0.00000 0.00001 0.00001 -0.00002 0.00000 116 12 H 1S -0.00003 -0.00007 -0.00004 0.00000 -0.00038 117 2S 0.00014 -0.00034 0.00056 -0.00043 0.00104 118 3PX 0.00002 -0.00001 0.00004 -0.00004 -0.00012 119 3PY -0.00002 -0.00002 -0.00004 0.00000 0.00010 120 3PZ 0.00000 0.00001 0.00000 0.00000 0.00002 121 13 H 1S -0.00011 0.00016 -0.00023 0.00004 0.00000 122 2S 0.00205 0.00181 0.00017 -0.00046 -0.00008 123 3PX -0.00004 -0.00002 -0.00002 0.00006 0.00004 124 3PY -0.00006 -0.00001 0.00008 0.00000 -0.00001 125 3PZ -0.00014 -0.00020 0.00008 -0.00006 0.00001 126 14 H 1S -0.00014 -0.00009 0.00004 -0.00009 0.00003 127 2S 0.00161 -0.00198 0.00053 -0.00024 0.00014 128 3PX 0.00010 -0.00010 -0.00006 -0.00001 -0.00002 129 3PY -0.00008 0.00007 0.00002 -0.00001 0.00000 130 3PZ -0.00010 0.00014 0.00002 0.00003 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -10.17878 -0.83060 -0.73489 -0.73447 -0.61242 1 1 C 1S 0.69526 -0.09477 0.10615 0.07335 0.07827 2 2S 0.03501 0.18127 -0.20716 -0.14556 -0.15910 3 2PX 0.00011 0.05533 -0.00139 -0.06520 -0.01228 4 2PY 0.00026 0.02102 -0.03870 0.08493 0.09511 5 2PZ 0.00003 0.00830 -0.00678 0.00048 0.01581 6 3S -0.01726 0.11493 -0.15150 -0.09227 -0.11972 7 3PX -0.00390 0.00573 0.00374 0.00864 0.02010 8 3PY -0.00314 0.00492 -0.00810 0.01846 0.02452 9 3PZ -0.00073 0.00075 -0.00138 0.00187 0.00664 10 4XX -0.00608 0.00052 0.00495 -0.00452 -0.00009 11 4YY -0.00602 0.00234 -0.00430 0.00797 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-0.00003 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00015 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S -0.00044 -0.00730 0.00000 0.00000 0.00011 122 2S -0.00762 -0.02328 -0.00007 -0.00003 0.00035 123 3PX 0.00003 0.00015 0.00000 0.00000 0.00000 124 3PY 0.00002 0.00008 0.00000 0.00000 0.00000 125 3PZ 0.00006 0.00005 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 127 2S -0.00005 0.00014 0.00000 -0.00003 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 11 H 1S 0.22047 112 2S 0.12060 0.17046 113 3PX 0.00000 0.00000 0.00013 114 3PY 0.00000 0.00000 0.00000 0.00053 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 116 12 H 1S -0.00002 -0.00121 0.00000 0.00000 0.00000 117 2S -0.00109 -0.00627 -0.00004 -0.00002 0.00000 118 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00019 0.00000 0.00000 0.00000 122 2S 0.00020 0.00214 -0.00001 0.00000 -0.00002 123 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 124 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 -0.00015 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 12 H 1S 0.22151 117 2S 0.12298 0.17848 118 3PX 0.00000 0.00000 0.00044 119 3PY 0.00000 0.00000 0.00000 0.00021 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 121 13 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00017 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00001 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 13 H 1S 0.21647 122 2S 0.12033 0.17877 123 3PX 0.00000 0.00000 0.00016 124 3PY 0.00000 0.00000 0.00000 0.00014 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00044 126 14 H 1S -0.00002 -0.00128 0.00000 0.00000 0.00000 127 2S -0.00097 -0.00548 0.00000 -0.00002 -0.00002 128 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 129 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 130 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 126 127 128 129 130 126 14 H 1S 0.21896 127 2S 0.12112 0.17254 128 3PX 0.00000 0.00000 0.00033 129 3PY 0.00000 0.00000 0.00000 0.00021 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.71041 3 2PX 0.75664 4 2PY 0.73183 5 2PZ 0.57709 6 3S 0.49980 7 3PX 0.18743 8 3PY 0.19226 9 3PZ 0.42852 10 4XX -0.00008 11 4YY -0.00053 12 4ZZ -0.02380 13 4XY 0.01144 14 4XZ 0.00393 15 4YZ 0.00525 16 2 C 1S 1.99190 17 2S 0.70958 18 2PX 0.74272 19 2PY 0.73402 20 2PZ 0.56586 21 3S 0.53031 22 3PX 0.17821 23 3PY 0.22380 24 3PZ 0.41420 25 4XX 0.00034 26 4YY 0.00058 27 4ZZ -0.02370 28 4XY 0.00980 29 4XZ 0.00649 30 4YZ 0.00204 31 3 C 1S 1.99215 32 2S 0.68503 33 2PX 0.70395 34 2PY 0.69290 35 2PZ 0.70763 36 3S 0.58941 37 3PX 0.28125 38 3PY 0.24076 39 3PZ 0.31519 40 4XX -0.00509 41 4YY -0.00508 42 4ZZ -0.00616 43 4XY 0.00989 44 4XZ 0.00526 45 4YZ 0.00483 46 4 C 1S 1.99215 47 2S 0.68503 48 2PX 0.70395 49 2PY 0.69290 50 2PZ 0.70763 51 3S 0.58941 52 3PX 0.28125 53 3PY 0.24076 54 3PZ 0.31519 55 4XX -0.00509 56 4YY -0.00508 57 4ZZ -0.00616 58 4XY 0.00989 59 4XZ 0.00526 60 4YZ 0.00483 61 5 C 1S 1.99190 62 2S 0.70958 63 2PX 0.74272 64 2PY 0.73402 65 2PZ 0.56586 66 3S 0.53031 67 3PX 0.17821 68 3PY 0.22380 69 3PZ 0.41420 70 4XX 0.00034 71 4YY 0.00058 72 4ZZ -0.02370 73 4XY 0.00980 74 4XZ 0.00649 75 4YZ 0.00204 76 6 C 1S 1.99188 77 2S 0.71041 78 2PX 0.75664 79 2PY 0.73183 80 2PZ 0.57709 81 3S 0.49980 82 3PX 0.18743 83 3PY 0.19226 84 3PZ 0.42852 85 4XX -0.00008 86 4YY -0.00053 87 4ZZ -0.02380 88 4XY 0.01144 89 4XZ 0.00393 90 4YZ 0.00525 91 7 H 1S 0.53802 92 2S 0.37048 93 3PX 0.00665 94 3PY 0.00330 95 3PZ 0.00292 96 8 H 1S 0.53679 97 2S 0.36789 98 3PX 0.00202 99 3PY 0.00800 100 3PZ 0.00290 101 9 H 1S 0.52913 102 2S 0.34791 103 3PX 0.00246 104 3PY 0.00223 105 3PZ 0.00719 106 10 H 1S 0.53458 107 2S 0.35550 108 3PX 0.00527 109 3PY 0.00344 110 3PZ 0.00320 111 11 H 1S 0.53679 112 2S 0.36789 113 3PX 0.00202 114 3PY 0.00800 115 3PZ 0.00290 116 12 H 1S 0.53802 117 2S 0.37048 118 3PX 0.00665 119 3PY 0.00330 120 3PZ 0.00292 121 13 H 1S 0.52913 122 2S 0.34791 123 3PX 0.00246 124 3PY 0.00223 125 3PZ 0.00719 126 14 H 1S 0.53458 127 2S 0.35550 128 3PX 0.00527 129 3PY 0.00344 130 3PZ 0.00320 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.784270 0.657285 -0.040168 -0.026164 -0.037120 0.436782 2 C 0.657285 4.900371 0.372270 -0.028983 -0.040217 -0.037120 3 C -0.040168 0.372270 4.929168 0.372942 -0.028983 -0.026164 4 C -0.026164 -0.028983 0.372942 4.929168 0.372270 -0.040168 5 C -0.037120 -0.040217 -0.028983 0.372270 4.900371 0.657285 6 C 0.436782 -0.037120 -0.026164 -0.040168 0.657285 4.784270 7 H 0.371699 -0.048214 0.006328 -0.000061 0.005873 -0.046319 8 H -0.033874 0.370875 -0.050036 0.003731 0.000340 0.005008 9 H -0.007221 -0.042142 0.369778 -0.036841 0.001499 0.003665 10 H 0.000808 0.003844 -0.032709 0.372672 -0.029537 0.003408 11 H 0.005008 0.000340 0.003731 -0.050036 0.370875 -0.033874 12 H -0.046319 0.005873 -0.000061 0.006328 -0.048214 0.371699 13 H 0.003665 0.001499 -0.036841 0.369778 -0.042142 -0.007221 14 H 0.003408 -0.029537 0.372672 -0.032709 0.003844 0.000808 7 8 9 10 11 12 1 C 0.371699 -0.033874 -0.007221 0.000808 0.005008 -0.046319 2 C -0.048214 0.370875 -0.042142 0.003844 0.000340 0.005873 3 C 0.006328 -0.050036 0.369778 -0.032709 0.003731 -0.000061 4 C -0.000061 0.003731 -0.036841 0.372672 -0.050036 0.006328 5 C 0.005873 0.000340 0.001499 -0.029537 0.370875 -0.048214 6 C -0.046319 0.005008 0.003665 0.003408 -0.033874 0.371699 7 H 0.646828 -0.008704 -0.000176 0.000009 -0.000174 -0.005572 8 H -0.008704 0.632998 0.002476 -0.000151 0.000013 -0.000174 9 H -0.000176 0.002476 0.636641 -0.007836 0.000055 0.000007 10 H 0.000009 -0.000151 -0.007836 0.634479 -0.004953 -0.000154 11 H -0.000174 0.000013 0.000055 -0.004953 0.632998 -0.008704 12 H -0.005572 -0.000174 0.000007 -0.000154 -0.008704 0.646827 13 H 0.000007 0.000055 0.006881 -0.037875 0.002476 -0.000176 14 H -0.000154 -0.004953 -0.037875 -0.000021 -0.000151 0.000009 13 14 1 C 0.003665 0.003408 2 C 0.001499 -0.029537 3 C -0.036841 0.372672 4 C 0.369778 -0.032709 5 C -0.042142 0.003844 6 C -0.007221 0.000808 7 H 0.000007 -0.000154 8 H 0.000055 -0.004953 9 H 0.006881 -0.037875 10 H -0.037875 -0.000021 11 H 0.002476 -0.000151 12 H -0.000176 0.000009 13 H 0.636641 -0.007837 14 H -0.007837 0.634479 Mulliken charges: 1 1 C -0.072059 2 C -0.086145 3 C -0.211927 4 C -0.211927 5 C -0.086145 6 C -0.072059 7 H 0.078630 8 H 0.082395 9 H 0.111089 10 H 0.098017 11 H 0.082395 12 H 0.078630 13 H 0.111089 14 H 0.098017 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006571 2 C -0.003750 3 C -0.002822 4 C -0.002821 5 C -0.003750 6 C 0.006571 Electronic spatial extent (au): = 508.2784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3921 Y= 0.0000 Z= 0.0000 Tot= 0.3921 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2652 YY= -34.6161 ZZ= -38.5330 XY= 0.0000 XZ= 0.0000 YZ= 0.3814 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5396 YY= 1.1887 ZZ= -2.7283 XY= 0.0000 XZ= 0.0000 YZ= 0.3814 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6333 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2376 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6395 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6845 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.3537 YYYY= -296.1252 ZZZZ= -60.9300 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.0700 ZZZX= 0.0000 ZZZY= -1.8873 XXYY= -102.2632 XXZZ= -65.3423 YYZZ= -67.1695 XXYZ= 2.9456 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609318155D+02 E-N=-9.769416209463D+02 KE= 2.310798451498D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185469 15.882808 2 O -10.185266 15.888196 3 O -10.181721 15.879537 4 O -10.181717 15.879635 5 O -10.179096 15.879188 6 O -10.178780 15.886616 7 O -0.830598 1.423181 8 O -0.734892 1.486049 9 O -0.734472 1.575681 10 O -0.612421 1.426137 11 O -0.582072 1.407308 12 O -0.499649 0.930237 13 O -0.482016 1.203164 14 O -0.436668 1.016983 15 O -0.414652 1.374675 16 O -0.408816 1.197796 17 O -0.385345 1.193949 18 O -0.364194 1.087563 19 O -0.327814 1.370432 20 O -0.312673 1.330920 21 O -0.299790 1.034881 22 O -0.206015 1.184985 23 V -0.018001 1.273935 24 V 0.086309 1.271756 25 V 0.097597 0.944455 26 V 0.139768 0.928734 27 V 0.140907 1.054103 28 V 0.153401 0.989567 29 V 0.168236 1.272961 30 V 0.173550 1.213179 31 V 0.194524 1.184318 32 V 0.211795 1.076670 33 V 0.233139 1.418858 34 V 0.255314 1.637864 35 V 0.268949 1.458838 36 V 0.340206 1.408931 37 V 0.406372 1.799568 38 V 0.478838 1.621143 39 V 0.481159 1.514641 40 V 0.529312 1.943115 41 V 0.550862 1.764031 42 V 0.577614 1.917889 43 V 0.584355 2.099242 44 V 0.596858 2.238734 45 V 0.607204 2.042894 46 V 0.636126 2.125313 47 V 0.639474 1.984527 48 V 0.640591 2.549403 49 V 0.659589 2.259857 50 V 0.718507 2.248293 51 V 0.727362 2.203650 52 V 0.759795 2.526073 53 V 0.819228 2.547740 54 V 0.829604 2.588568 55 V 0.834430 2.474466 56 V 0.847764 2.547868 57 V 0.855120 2.490040 58 V 0.891602 2.398162 59 V 0.893349 2.590772 60 V 0.928558 2.559199 61 V 0.928654 2.487049 62 V 0.959981 2.433053 63 V 1.050195 2.161561 64 V 1.050254 2.142103 65 V 1.063264 2.164049 66 V 1.163588 2.257644 67 V 1.243301 2.312835 68 V 1.311326 2.373003 69 V 1.334771 2.336388 70 V 1.370806 2.440973 71 V 1.408883 2.458557 72 V 1.431106 2.547258 73 V 1.481759 2.529424 74 V 1.523398 2.588819 75 V 1.652637 2.655412 76 V 1.696403 2.952993 77 V 1.769844 2.910435 78 V 1.801359 2.910959 79 V 1.832359 2.884852 80 V 1.866186 3.196532 81 V 1.877407 3.095683 82 V 1.879345 3.285348 83 V 1.901531 2.973778 84 V 1.954262 3.253994 85 V 1.995644 3.081567 86 V 2.024495 3.297578 87 V 2.029527 3.184122 88 V 2.090828 3.298044 89 V 2.121975 3.256582 90 V 2.170060 3.367840 91 V 2.181421 3.275451 92 V 2.248947 3.178097 93 V 2.321491 3.366612 94 V 2.331776 3.627953 95 V 2.347011 3.366357 96 V 2.379810 3.566708 97 V 2.390614 3.296168 98 V 2.444316 3.368125 99 V 2.454801 3.453106 100 V 2.464464 3.775703 101 V 2.478351 3.758909 102 V 2.492698 3.602126 103 V 2.530277 4.014951 104 V 2.561683 3.785438 105 V 2.594681 3.612881 106 V 2.634216 3.705239 107 V 2.665577 3.771184 108 V 2.671731 3.825467 109 V 2.702640 3.765957 110 V 2.818053 3.825483 111 V 2.829860 4.115349 112 V 2.883850 4.035335 113 V 2.890760 4.143257 114 V 3.013525 4.429895 115 V 3.026808 4.639259 116 V 3.248129 4.924204 117 V 3.259089 4.908271 118 V 3.268607 4.804685 119 V 3.275475 4.923490 120 V 3.314189 4.969307 121 V 3.428598 5.161506 122 V 3.479016 5.080140 123 V 3.525433 5.275304 124 V 3.767792 5.738789 125 V 4.154464 10.062885 126 V 4.226085 10.091648 127 V 4.313477 9.937039 128 V 4.513434 10.099042 129 V 4.528085 10.028844 130 V 4.763023 10.180992 Total kinetic energy from orbitals= 2.310798451498D+02 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 0.000108867 0.000178542 -0.000034326 2 6 0.000012297 0.000246255 0.000104184 3 6 -0.000319161 0.000010012 -0.000010928 4 6 -0.000319556 -0.000009791 0.000010588 5 6 0.000013553 -0.000246885 -0.000103625 6 6 0.000108026 -0.000178697 0.000034261 7 1 -0.000479990 -0.000146322 0.000049466 8 1 0.000063303 -0.000464121 0.000048774 9 1 0.000158758 0.000089450 -0.000528205 10 1 0.000455931 0.000225221 -0.000297399 11 1 0.000063218 0.000464834 -0.000048915 12 1 -0.000479896 0.000146192 -0.000049504 13 1 0.000158680 -0.000089425 0.000528139 14 1 0.000455972 -0.000225265 0.000297490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528205 RMS 0.000253957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000582448 RMS 0.000202373 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00563 0.01174 0.01339 0.01547 0.01952 Eigenvalues --- 0.01983 0.02322 0.03782 0.04061 0.05443 Eigenvalues --- 0.05897 0.09164 0.09278 0.09404 0.12010 Eigenvalues --- 0.15958 0.15960 0.15997 0.15998 0.20496 Eigenvalues --- 0.20730 0.21999 0.27677 0.30028 0.30483 Eigenvalues --- 0.33282 0.33282 0.34087 0.34087 0.35058 Eigenvalues --- 0.35058 0.35073 0.35073 0.35105 0.53422 Eigenvalues --- 0.55304 RFO step: Lambda=-9.29009578D-06 EMin= 5.63406599D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00095648 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53854 -0.00040 0.00000 -0.00071 -0.00071 2.53783 R2 2.77261 -0.00013 0.00000 -0.00035 -0.00035 2.77226 R3 2.05557 -0.00049 0.00000 -0.00141 -0.00141 2.05416 R4 2.85774 -0.00031 0.00000 -0.00101 -0.00101 2.85673 R5 2.05581 -0.00047 0.00000 -0.00133 -0.00133 2.05448 R6 2.90955 -0.00022 0.00000 -0.00070 -0.00070 2.90885 R7 2.08559 -0.00054 0.00000 -0.00163 -0.00163 2.08396 R8 2.07184 -0.00058 0.00000 -0.00171 -0.00171 2.07013 R9 2.85774 -0.00031 0.00000 -0.00101 -0.00101 2.85673 R10 2.07184 -0.00058 0.00000 -0.00171 -0.00171 2.07013 R11 2.08559 -0.00054 0.00000 -0.00163 -0.00163 2.08396 R12 2.53854 -0.00040 0.00000 -0.00071 -0.00071 2.53783 R13 2.05581 -0.00047 0.00000 -0.00133 -0.00133 2.05448 R14 2.05557 -0.00049 0.00000 -0.00141 -0.00141 2.05416 A1 2.10688 0.00003 0.00000 0.00010 0.00010 2.10698 A2 2.10707 -0.00011 0.00000 -0.00067 -0.00067 2.10640 A3 2.06906 0.00008 0.00000 0.00057 0.00057 2.06963 A4 2.10146 -0.00004 0.00000 -0.00022 -0.00022 2.10124 A5 2.10850 -0.00005 0.00000 -0.00029 -0.00029 2.10820 A6 2.07114 0.00008 0.00000 0.00054 0.00054 2.07168 A7 1.95311 0.00002 0.00000 0.00031 0.00031 1.95342 A8 1.89250 -0.00009 0.00000 -0.00137 -0.00137 1.89113 A9 1.93495 -0.00004 0.00000 -0.00004 -0.00004 1.93491 A10 1.91169 0.00006 0.00000 0.00052 0.00052 1.91221 A11 1.91890 0.00007 0.00000 0.00083 0.00083 1.91974 A12 1.84952 -0.00002 0.00000 -0.00031 -0.00031 1.84921 A13 1.95311 0.00002 0.00000 0.00031 0.00031 1.95342 A14 1.91890 0.00007 0.00000 0.00083 0.00083 1.91974 A15 1.91169 0.00006 0.00000 0.00052 0.00052 1.91221 A16 1.93495 -0.00004 0.00000 -0.00004 -0.00005 1.93491 A17 1.89250 -0.00009 0.00000 -0.00137 -0.00137 1.89113 A18 1.84952 -0.00002 0.00000 -0.00031 -0.00031 1.84921 A19 2.10146 -0.00004 0.00000 -0.00022 -0.00022 2.10124 A20 2.07114 0.00008 0.00000 0.00054 0.00054 2.07168 A21 2.10849 -0.00005 0.00000 -0.00029 -0.00029 2.10820 A22 2.10688 0.00003 0.00000 0.00010 0.00010 2.10698 A23 2.06906 0.00008 0.00000 0.00057 0.00057 2.06963 A24 2.10707 -0.00011 0.00000 -0.00067 -0.00067 2.10640 D1 0.03376 0.00000 0.00000 -0.00049 -0.00049 0.03327 D2 3.10504 0.00002 0.00000 -0.00010 -0.00010 3.10494 D3 -3.08729 -0.00002 0.00000 -0.00064 -0.00064 -3.08793 D4 -0.01601 0.00001 0.00000 -0.00024 -0.00024 -0.01625 D5 0.24079 0.00000 0.00000 0.00042 0.00042 0.24121 D6 -2.92091 0.00001 0.00000 0.00055 0.00055 -2.92036 D7 -2.92091 0.00001 0.00000 0.00055 0.00055 -2.92036 D8 0.20058 0.00002 0.00000 0.00067 0.00067 0.20126 D9 -0.52510 0.00004 0.00000 0.00065 0.00065 -0.52445 D10 1.58536 0.00007 0.00000 0.00057 0.00057 1.58593 D11 -2.67434 -0.00003 0.00000 -0.00063 -0.00063 -2.67496 D12 2.68532 0.00003 0.00000 0.00029 0.00029 2.68561 D13 -1.48742 0.00005 0.00000 0.00022 0.00022 -1.48720 D14 0.53607 -0.00005 0.00000 -0.00098 -0.00098 0.53510 D15 0.73683 -0.00003 0.00000 -0.00048 -0.00048 0.73634 D16 2.89512 -0.00002 0.00000 0.00028 0.00028 2.89541 D17 -1.36246 0.00003 0.00000 0.00069 0.00069 -1.36177 D18 -1.36246 0.00003 0.00000 0.00069 0.00069 -1.36177 D19 0.79583 0.00004 0.00000 0.00146 0.00146 0.79729 D20 2.82143 0.00009 0.00000 0.00187 0.00187 2.82330 D21 2.89512 -0.00002 0.00000 0.00029 0.00029 2.89541 D22 -1.22977 -0.00001 0.00000 0.00105 0.00105 -1.22871 D23 0.79583 0.00004 0.00000 0.00146 0.00146 0.79729 D24 -0.52509 0.00004 0.00000 0.00064 0.00064 -0.52445 D25 2.68532 0.00003 0.00000 0.00030 0.00030 2.68561 D26 -2.67434 -0.00003 0.00000 -0.00063 -0.00063 -2.67497 D27 0.53607 -0.00005 0.00000 -0.00098 -0.00098 0.53510 D28 1.58536 0.00007 0.00000 0.00057 0.00057 1.58593 D29 -1.48742 0.00005 0.00000 0.00022 0.00022 -1.48720 D30 0.03376 0.00000 0.00000 -0.00049 -0.00049 0.03327 D31 -3.08729 -0.00002 0.00000 -0.00063 -0.00063 -3.08793 D32 3.10505 0.00002 0.00000 -0.00010 -0.00010 3.10494 D33 -0.01601 0.00001 0.00000 -0.00024 -0.00024 -0.01625 Item Value Threshold Converged? Maximum Force 0.000582 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.003152 0.001800 NO RMS Displacement 0.000957 0.001200 YES Predicted change in Energy=-4.645042D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259505 0.726071 -0.104174 2 6 0 0.113394 1.424907 -0.064116 3 6 0 -1.195029 0.731364 0.239721 4 6 0 -1.195030 -0.731362 -0.239720 5 6 0 0.113392 -1.424907 0.064117 6 6 0 1.259504 -0.726073 0.104174 7 1 0 2.209229 1.227209 -0.272950 8 1 0 0.115871 2.505388 -0.184618 9 1 0 -1.359707 0.762662 1.329690 10 1 0 -2.036239 -1.272102 0.207511 11 1 0 0.115867 -2.505388 0.184619 12 1 0 2.209227 -1.227213 0.272949 13 1 0 -1.359708 -0.762659 -1.329690 14 1 0 -2.036237 1.272105 -0.207511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342962 0.000000 3 C 2.478513 1.511717 0.000000 4 C 2.857836 2.528301 1.539296 0.000000 5 C 2.443073 2.852697 2.528301 1.511717 0.000000 6 C 1.467015 2.443073 2.857836 2.478513 1.342962 7 H 1.087015 2.115472 3.478170 3.927605 3.397038 8 H 2.116680 1.087182 2.246260 3.492570 3.938158 9 H 2.986231 2.133376 1.102784 2.173080 2.925261 10 H 3.866751 3.459560 2.173142 1.095467 2.159820 11 H 3.440005 3.938158 3.492570 2.246260 1.087182 12 H 2.204430 3.397038 3.927606 3.478170 2.115472 13 H 3.252458 2.925261 2.173080 1.102784 2.133376 14 H 3.342266 2.159820 1.095467 2.173142 3.459560 6 7 8 9 10 6 C 0.000000 7 H 2.204430 0.000000 8 H 3.440005 2.454321 0.000000 9 H 3.252459 3.939742 2.739992 0.000000 10 H 3.342266 4.949888 4.365176 2.420174 0.000000 11 H 2.116680 4.303930 5.024361 3.764128 2.480540 12 H 1.087015 2.514397 4.303930 4.220616 4.246208 13 H 2.986231 4.220615 3.764127 3.065764 1.755053 14 H 3.866752 4.246207 2.480540 1.755054 2.577834 11 12 13 14 11 H 0.000000 12 H 2.454321 0.000000 13 H 2.739992 3.939742 0.000000 14 H 4.365177 4.949888 2.420174 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.259665 -0.726080 -0.104174 2 6 0 -0.113550 -1.424908 -0.064116 3 6 0 1.194869 -0.731356 0.239720 4 6 0 1.194859 0.731370 -0.239720 5 6 0 -0.113567 1.424906 0.064117 6 6 0 -1.259674 0.726065 0.104174 7 1 0 -2.209386 -1.227224 -0.272950 8 1 0 -0.116019 -2.505388 -0.184619 9 1 0 1.359547 -0.762652 1.329690 10 1 0 2.036064 1.272116 0.207511 11 1 0 -0.116050 2.505387 0.184619 12 1 0 -2.209401 1.227197 0.272949 13 1 0 1.359537 0.762669 -1.329690 14 1 0 2.036080 -1.272091 -0.207512 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0564081 5.0459124 2.6755341 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6377841715 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\DieneDFTQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000000 -0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=37452126. 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) = -233.430962440 A.U. after 8 cycles NFock= 8 Conv=0.16D-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 0.000080833 -0.000047725 0.000003928 2 6 -0.000048122 0.000023880 -0.000012864 3 6 -0.000043676 -0.000087652 -0.000018180 4 6 -0.000043871 0.000087690 0.000018155 5 6 -0.000047948 -0.000024019 0.000012806 6 6 0.000080724 0.000047844 -0.000003958 7 1 0.000008671 0.000023025 0.000003441 8 1 0.000017167 0.000010134 -0.000001738 9 1 -0.000009917 -0.000000410 0.000015263 10 1 -0.000004892 0.000005817 -0.000005440 11 1 0.000017098 -0.000010138 0.000001747 12 1 0.000008688 -0.000023026 -0.000003401 13 1 -0.000009866 0.000000391 -0.000015218 14 1 -0.000004889 -0.000005809 0.000005460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087690 RMS 0.000033264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084488 RMS 0.000022424 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.65D-06 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 6.94D-03 DXNew= 5.0454D-01 2.0827D-02 Trust test= 9.65D-01 RLast= 6.94D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00563 0.01174 0.01339 0.01547 0.01954 Eigenvalues --- 0.01988 0.02322 0.03779 0.04053 0.05440 Eigenvalues --- 0.05900 0.09183 0.09284 0.09422 0.12013 Eigenvalues --- 0.15715 0.15958 0.15974 0.15998 0.20497 Eigenvalues --- 0.20822 0.21999 0.27185 0.30028 0.30730 Eigenvalues --- 0.33282 0.33518 0.34000 0.34087 0.35054 Eigenvalues --- 0.35058 0.35073 0.35102 0.35609 0.53422 Eigenvalues --- 0.56996 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-6.05976180D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96557 0.03443 Iteration 1 RMS(Cart)= 0.00014033 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 2.53783 0.00008 0.00002 0.00012 0.00014 2.53797 R2 2.77226 -0.00001 0.00001 -0.00003 -0.00002 2.77224 R3 2.05416 0.00002 0.00005 -0.00002 0.00003 2.05419 R4 2.85673 0.00006 0.00003 0.00014 0.00018 2.85691 R5 2.05448 0.00001 0.00005 -0.00003 0.00001 2.05449 R6 2.90885 -0.00007 0.00002 -0.00031 -0.00028 2.90856 R7 2.08396 0.00002 0.00006 -0.00003 0.00003 2.08399 R8 2.07013 0.00000 0.00006 -0.00008 -0.00002 2.07011 R9 2.85673 0.00006 0.00003 0.00014 0.00018 2.85691 R10 2.07013 0.00000 0.00006 -0.00008 -0.00002 2.07011 R11 2.08396 0.00002 0.00006 -0.00003 0.00003 2.08399 R12 2.53783 0.00008 0.00002 0.00012 0.00014 2.53797 R13 2.05448 0.00001 0.00005 -0.00003 0.00001 2.05449 R14 2.05416 0.00002 0.00005 -0.00002 0.00003 2.05419 A1 2.10698 -0.00002 0.00000 -0.00007 -0.00008 2.10690 A2 2.10640 0.00000 0.00002 -0.00009 -0.00006 2.10634 A3 2.06963 0.00003 -0.00002 0.00016 0.00014 2.06977 A4 2.10124 0.00003 0.00001 0.00011 0.00012 2.10136 A5 2.10820 -0.00003 0.00001 -0.00019 -0.00018 2.10803 A6 2.07168 0.00001 -0.00002 0.00007 0.00005 2.07173 A7 1.95342 0.00000 -0.00001 -0.00002 -0.00003 1.95339 A8 1.89113 0.00000 0.00005 -0.00001 0.00004 1.89117 A9 1.93491 0.00001 0.00000 0.00006 0.00006 1.93497 A10 1.91221 0.00000 -0.00002 0.00003 0.00001 1.91222 A11 1.91974 -0.00001 -0.00003 -0.00001 -0.00003 1.91970 A12 1.84921 0.00000 0.00001 -0.00006 -0.00005 1.84916 A13 1.95342 0.00000 -0.00001 -0.00002 -0.00003 1.95339 A14 1.91974 -0.00001 -0.00003 -0.00001 -0.00003 1.91970 A15 1.91221 0.00000 -0.00002 0.00003 0.00001 1.91222 A16 1.93491 0.00001 0.00000 0.00006 0.00006 1.93497 A17 1.89113 0.00000 0.00005 -0.00001 0.00004 1.89117 A18 1.84921 0.00000 0.00001 -0.00006 -0.00005 1.84916 A19 2.10124 0.00003 0.00001 0.00011 0.00012 2.10136 A20 2.07168 0.00001 -0.00002 0.00007 0.00005 2.07173 A21 2.10820 -0.00003 0.00001 -0.00019 -0.00018 2.10803 A22 2.10698 -0.00002 0.00000 -0.00007 -0.00008 2.10690 A23 2.06963 0.00003 -0.00002 0.00016 0.00014 2.06977 A24 2.10640 0.00000 0.00002 -0.00009 -0.00006 2.10634 D1 0.03327 0.00000 0.00002 0.00021 0.00023 0.03349 D2 3.10494 0.00000 0.00000 0.00008 0.00008 3.10503 D3 -3.08793 0.00000 0.00002 0.00013 0.00015 -3.08777 D4 -0.01625 0.00000 0.00001 0.00000 0.00001 -0.01624 D5 0.24121 -0.00001 -0.00001 -0.00033 -0.00034 0.24087 D6 -2.92036 -0.00001 -0.00002 -0.00025 -0.00027 -2.92063 D7 -2.92036 -0.00001 -0.00002 -0.00025 -0.00027 -2.92063 D8 0.20126 -0.00001 -0.00002 -0.00018 -0.00020 0.20106 D9 -0.52445 -0.00001 -0.00002 -0.00009 -0.00011 -0.52456 D10 1.58593 -0.00001 -0.00002 -0.00007 -0.00009 1.58584 D11 -2.67496 0.00000 0.00002 -0.00011 -0.00009 -2.67506 D12 2.68561 -0.00001 -0.00001 0.00005 0.00004 2.68565 D13 -1.48720 0.00000 -0.00001 0.00007 0.00006 -1.48713 D14 0.53510 0.00000 0.00003 0.00002 0.00006 0.53515 D15 0.73634 0.00000 0.00002 -0.00005 -0.00004 0.73631 D16 2.89541 0.00000 -0.00001 0.00001 0.00000 2.89540 D17 -1.36177 -0.00001 -0.00002 -0.00006 -0.00008 -1.36185 D18 -1.36177 -0.00001 -0.00002 -0.00006 -0.00008 -1.36185 D19 0.79729 0.00000 -0.00005 0.00000 -0.00005 0.79725 D20 2.82330 -0.00001 -0.00006 -0.00006 -0.00012 2.82318 D21 2.89541 0.00000 -0.00001 0.00001 0.00000 2.89540 D22 -1.22871 0.00000 -0.00004 0.00007 0.00003 -1.22868 D23 0.79729 0.00000 -0.00005 0.00000 -0.00005 0.79725 D24 -0.52445 -0.00001 -0.00002 -0.00009 -0.00011 -0.52456 D25 2.68561 -0.00001 -0.00001 0.00005 0.00004 2.68565 D26 -2.67497 0.00000 0.00002 -0.00011 -0.00009 -2.67506 D27 0.53510 0.00000 0.00003 0.00002 0.00006 0.53515 D28 1.58593 -0.00001 -0.00002 -0.00006 -0.00008 1.58584 D29 -1.48720 0.00000 -0.00001 0.00007 0.00006 -1.48713 D30 0.03327 0.00000 0.00002 0.00021 0.00023 0.03349 D31 -3.08793 0.00000 0.00002 0.00013 0.00015 -3.08778 D32 3.10494 0.00000 0.00000 0.00008 0.00009 3.10503 D33 -0.01625 0.00000 0.00001 0.00000 0.00001 -0.01624 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000337 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-5.710077D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.343 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.467 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5117 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5393 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.1028 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0955 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5117 -DE/DX = 0.0001 ! ! R10 R(4,10) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,13) 1.1028 -DE/DX = 0.0 ! ! R12 R(5,6) 1.343 -DE/DX = 0.0001 ! ! R13 R(5,11) 1.0872 -DE/DX = 0.0 ! ! R14 R(6,12) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.721 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.688 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.581 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.3921 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.7912 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.6984 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.9228 -DE/DX = 0.0 ! ! A8 A(2,3,9) 108.3536 -DE/DX = 0.0 ! ! A9 A(2,3,14) 110.8619 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.5614 -DE/DX = 0.0 ! ! A11 A(4,3,14) 109.9929 -DE/DX = 0.0 ! ! A12 A(9,3,14) 105.9521 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9228 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.9929 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.5614 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.8619 -DE/DX = 0.0 ! ! A17 A(5,4,13) 108.3536 -DE/DX = 0.0 ! ! A18 A(10,4,13) 105.9521 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.3921 -DE/DX = 0.0 ! ! A20 A(4,5,11) 118.6985 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.7912 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7209 -DE/DX = 0.0 ! ! A23 A(1,6,12) 118.581 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.688 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.906 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 177.9002 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -176.9252 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.9311 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 13.8203 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -167.3243 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -167.3243 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 11.5311 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -30.0487 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 90.867 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -153.2642 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) 153.8742 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) -85.21 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) 30.6587 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 42.1894 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 165.8947 -DE/DX = 0.0 ! ! D17 D(2,3,4,13) -78.0238 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) -78.0237 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) 45.6815 -DE/DX = 0.0 ! ! D20 D(9,3,4,13) 161.763 -DE/DX = 0.0 ! ! D21 D(14,3,4,5) 165.8947 -DE/DX = 0.0 ! ! D22 D(14,3,4,10) -70.4001 -DE/DX = 0.0 ! ! D23 D(14,3,4,13) 45.6815 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) -30.0488 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 153.8742 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -153.2643 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 30.6587 -DE/DX = 0.0 ! ! D28 D(13,4,5,6) 90.867 -DE/DX = 0.0 ! ! D29 D(13,4,5,11) -85.21 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 1.906 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -176.9252 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 177.9001 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.931 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259505 0.726071 -0.104174 2 6 0 0.113394 1.424907 -0.064116 3 6 0 -1.195029 0.731364 0.239721 4 6 0 -1.195030 -0.731362 -0.239720 5 6 0 0.113392 -1.424907 0.064117 6 6 0 1.259504 -0.726073 0.104174 7 1 0 2.209229 1.227209 -0.272950 8 1 0 0.115871 2.505388 -0.184618 9 1 0 -1.359707 0.762662 1.329690 10 1 0 -2.036239 -1.272102 0.207511 11 1 0 0.115867 -2.505388 0.184619 12 1 0 2.209227 -1.227213 0.272949 13 1 0 -1.359708 -0.762659 -1.329690 14 1 0 -2.036237 1.272105 -0.207511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342962 0.000000 3 C 2.478513 1.511717 0.000000 4 C 2.857836 2.528301 1.539296 0.000000 5 C 2.443073 2.852697 2.528301 1.511717 0.000000 6 C 1.467015 2.443073 2.857836 2.478513 1.342962 7 H 1.087015 2.115472 3.478170 3.927605 3.397038 8 H 2.116680 1.087182 2.246260 3.492570 3.938158 9 H 2.986231 2.133376 1.102784 2.173080 2.925261 10 H 3.866751 3.459560 2.173142 1.095467 2.159820 11 H 3.440005 3.938158 3.492570 2.246260 1.087182 12 H 2.204430 3.397038 3.927606 3.478170 2.115472 13 H 3.252458 2.925261 2.173080 1.102784 2.133376 14 H 3.342266 2.159820 1.095467 2.173142 3.459560 6 7 8 9 10 6 C 0.000000 7 H 2.204430 0.000000 8 H 3.440005 2.454321 0.000000 9 H 3.252459 3.939742 2.739992 0.000000 10 H 3.342266 4.949888 4.365176 2.420174 0.000000 11 H 2.116680 4.303930 5.024361 3.764128 2.480540 12 H 1.087015 2.514397 4.303930 4.220616 4.246208 13 H 2.986231 4.220615 3.764127 3.065764 1.755053 14 H 3.866752 4.246207 2.480540 1.755054 2.577834 11 12 13 14 11 H 0.000000 12 H 2.454321 0.000000 13 H 2.739992 3.939742 0.000000 14 H 4.365177 4.949888 2.420174 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.259665 -0.726080 -0.104174 2 6 0 -0.113550 -1.424908 -0.064116 3 6 0 1.194869 -0.731356 0.239720 4 6 0 1.194859 0.731370 -0.239720 5 6 0 -0.113567 1.424906 0.064117 6 6 0 -1.259674 0.726065 0.104174 7 1 0 -2.209386 -1.227224 -0.272950 8 1 0 -0.116019 -2.505388 -0.184619 9 1 0 1.359547 -0.762652 1.329690 10 1 0 2.036064 1.272116 0.207511 11 1 0 -0.116050 2.505387 0.184619 12 1 0 -2.209401 1.227197 0.272949 13 1 0 1.359537 0.762669 -1.329690 14 1 0 2.036080 -1.272091 -0.207512 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0564081 5.0459124 2.6755341 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18521 -10.18500 -10.18151 -10.18150 -10.17887 Alpha occ. eigenvalues -- -10.17855 -0.83078 -0.73500 -0.73466 -0.61266 Alpha occ. eigenvalues -- -0.58213 -0.49985 -0.48213 -0.43682 -0.41470 Alpha occ. eigenvalues -- -0.40894 -0.38546 -0.36434 -0.32782 -0.31276 Alpha occ. eigenvalues -- -0.29979 -0.20599 Alpha virt. eigenvalues -- -0.01784 0.08652 0.09781 0.13999 0.14112 Alpha virt. eigenvalues -- 0.15357 0.16850 0.17368 0.19482 0.21191 Alpha virt. eigenvalues -- 0.23336 0.25559 0.26916 0.34034 0.40653 Alpha virt. eigenvalues -- 0.47907 0.48110 0.52932 0.55095 0.57775 Alpha virt. eigenvalues -- 0.58451 0.59689 0.60725 0.63630 0.63947 Alpha virt. eigenvalues -- 0.64082 0.65979 0.71864 0.72744 0.76038 Alpha virt. eigenvalues -- 0.81956 0.83004 0.83471 0.84811 0.85550 Alpha virt. eigenvalues -- 0.89225 0.89382 0.92913 0.92919 0.96017 Alpha virt. eigenvalues -- 1.05022 1.05063 1.06343 1.16373 1.24386 Alpha virt. eigenvalues -- 1.31162 1.33500 1.37075 1.40890 1.43133 Alpha virt. eigenvalues -- 1.48103 1.52356 1.65277 1.69655 1.77015 Alpha virt. eigenvalues -- 1.80173 1.83316 1.86668 1.87810 1.88021 Alpha virt. eigenvalues -- 1.90219 1.95501 1.99594 2.02498 2.03020 Alpha virt. eigenvalues -- 2.09185 2.12283 2.17140 2.18192 2.24934 Alpha virt. eigenvalues -- 2.32224 2.33289 2.34749 2.38007 2.39131 Alpha virt. eigenvalues -- 2.44508 2.45564 2.46532 2.47868 2.49270 Alpha virt. eigenvalues -- 2.53066 2.56231 2.59549 2.63513 2.66717 Alpha virt. eigenvalues -- 2.67310 2.70344 2.81993 2.83176 2.88521 Alpha virt. eigenvalues -- 2.89212 3.01503 3.02787 3.25008 3.26121 Alpha virt. eigenvalues -- 3.27043 3.27709 3.31622 3.43025 3.48090 Alpha virt. eigenvalues -- 3.52708 3.76969 4.15477 4.22633 4.31371 Alpha virt. eigenvalues -- 4.51372 4.52834 4.76394 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18521 -10.18500 -10.18151 -10.18150 -10.17887 1 1 C 1S 0.00106 0.00178 0.10986 -0.09816 0.69328 2 2S -0.00012 0.00019 0.00497 -0.00454 0.03441 3 2PX -0.00011 0.00000 -0.00020 0.00022 0.00005 4 2PY 0.00000 0.00005 0.00004 -0.00020 -0.00010 5 2PZ 0.00000 -0.00005 -0.00002 0.00000 -0.00001 6 3S 0.00044 -0.00227 0.00273 -0.00312 -0.00822 7 3PX 0.00018 -0.00094 0.00175 -0.00205 -0.00142 8 3PY -0.00038 -0.00157 -0.00029 0.00026 0.00070 9 3PZ -0.00001 -0.00015 0.00025 -0.00019 -0.00017 10 4XX -0.00003 0.00004 -0.00124 0.00114 -0.00641 11 4YY 0.00001 0.00001 -0.00126 0.00111 -0.00677 12 4ZZ -0.00012 0.00004 -0.00120 0.00104 -0.00675 13 4XY -0.00005 0.00000 0.00006 0.00002 -0.00001 14 4XZ 0.00001 0.00003 -0.00001 -0.00001 0.00006 15 4YZ 0.00001 0.00002 -0.00001 0.00001 -0.00002 16 2 C 1S 0.02236 0.02444 0.69391 -0.69371 -0.11009 17 2S 0.00081 0.00111 0.03448 -0.03447 -0.00593 18 2PX -0.00013 -0.00006 0.00007 -0.00010 0.00021 19 2PY -0.00013 0.00001 0.00005 -0.00005 -0.00017 20 2PZ -0.00001 -0.00003 0.00002 -0.00004 -0.00002 21 3S 0.00324 0.00431 -0.01060 0.01064 0.00523 22 3PX 0.00207 0.00183 0.00011 -0.00001 -0.00117 23 3PY 0.00143 0.00177 -0.00211 0.00176 0.00163 24 3PZ 0.00037 0.00045 -0.00041 0.00025 0.00014 25 4XX -0.00050 -0.00046 -0.00638 0.00645 0.00083 26 4YY -0.00031 -0.00032 -0.00633 0.00633 0.00081 27 4ZZ -0.00041 -0.00030 -0.00664 0.00663 0.00092 28 4XY -0.00008 -0.00013 -0.00012 0.00009 0.00002 29 4XZ -0.00003 -0.00007 0.00001 -0.00004 -0.00002 30 4YZ -0.00005 0.00005 0.00003 -0.00004 -0.00001 31 3 C 1S 0.70176 0.70188 -0.02250 0.02454 0.00244 32 2S 0.03526 0.03566 -0.00133 0.00120 0.00007 33 2PX -0.00003 0.00002 0.00016 -0.00008 0.00006 34 2PY -0.00003 0.00001 -0.00005 -0.00014 0.00001 35 2PZ 0.00006 0.00002 -0.00002 -0.00009 -0.00002 36 3S -0.01100 -0.01860 0.00274 -0.00301 -0.00068 37 3PX 0.00122 0.00141 -0.00171 0.00111 0.00020 38 3PY 0.00109 -0.00213 0.00008 0.00050 0.00005 39 3PZ -0.00016 0.00113 0.00019 0.00071 0.00019 40 4XX -0.00632 -0.00611 -0.00006 0.00000 0.00003 41 4YY -0.00656 -0.00603 0.00001 -0.00004 0.00000 42 4ZZ -0.00621 -0.00599 0.00006 -0.00016 -0.00005 43 4XY -0.00012 -0.00008 -0.00012 0.00009 0.00004 44 4XZ -0.00004 -0.00007 -0.00005 0.00004 0.00003 45 4YZ 0.00012 -0.00002 -0.00005 0.00002 0.00001 46 4 C 1S 0.70177 -0.70187 -0.02243 -0.02460 0.00244 47 2S 0.03526 -0.03566 -0.00132 -0.00120 0.00007 48 2PX -0.00003 -0.00002 0.00016 0.00008 0.00006 49 2PY 0.00003 0.00001 0.00005 -0.00014 -0.00001 50 2PZ -0.00006 0.00002 0.00002 -0.00009 0.00002 51 3S -0.01100 0.01860 0.00273 0.00301 -0.00068 52 3PX 0.00122 -0.00141 -0.00171 -0.00111 0.00020 53 3PY -0.00109 -0.00213 -0.00008 0.00050 -0.00005 54 3PZ 0.00016 0.00113 -0.00019 0.00071 -0.00019 55 4XX -0.00632 0.00611 -0.00006 0.00000 0.00003 56 4YY -0.00656 0.00603 0.00001 0.00004 0.00000 57 4ZZ -0.00622 0.00599 0.00006 0.00016 -0.00005 58 4XY 0.00012 -0.00008 0.00012 0.00009 -0.00004 59 4XZ 0.00004 -0.00007 0.00005 0.00004 -0.00003 60 4YZ 0.00012 0.00002 -0.00005 -0.00002 0.00001 61 5 C 1S 0.02236 -0.02444 0.69207 0.69555 -0.11009 62 2S 0.00081 -0.00111 0.03439 0.03456 -0.00593 63 2PX -0.00013 0.00006 0.00007 0.00010 0.00021 64 2PY 0.00013 0.00001 -0.00005 -0.00005 0.00017 65 2PZ 0.00001 -0.00003 -0.00002 -0.00004 0.00002 66 3S 0.00324 -0.00431 -0.01057 -0.01067 0.00523 67 3PX 0.00207 -0.00183 0.00011 0.00001 -0.00117 68 3PY -0.00143 0.00177 0.00210 0.00177 -0.00163 69 3PZ -0.00037 0.00045 0.00041 0.00025 -0.00014 70 4XX -0.00050 0.00046 -0.00636 -0.00647 0.00083 71 4YY -0.00031 0.00032 -0.00631 -0.00634 0.00081 72 4ZZ -0.00041 0.00030 -0.00662 -0.00665 0.00092 73 4XY 0.00008 -0.00013 0.00012 0.00009 -0.00002 74 4XZ 0.00003 -0.00007 -0.00001 -0.00004 0.00002 75 4YZ -0.00005 -0.00005 0.00003 0.00004 -0.00001 76 6 C 1S 0.00106 -0.00178 0.10960 0.09845 0.69327 77 2S -0.00012 -0.00019 0.00496 0.00456 0.03441 78 2PX -0.00011 0.00000 -0.00020 -0.00022 0.00005 79 2PY 0.00000 0.00005 -0.00004 -0.00020 0.00010 80 2PZ 0.00000 -0.00005 0.00002 0.00000 0.00001 81 3S 0.00044 0.00227 0.00272 0.00313 -0.00822 82 3PX 0.00018 0.00094 0.00175 0.00205 -0.00142 83 3PY 0.00038 -0.00157 0.00029 0.00026 -0.00070 84 3PZ 0.00001 -0.00015 -0.00025 -0.00019 0.00017 85 4XX -0.00003 -0.00004 -0.00124 -0.00114 -0.00641 86 4YY 0.00001 -0.00001 -0.00125 -0.00112 -0.00677 87 4ZZ -0.00012 -0.00004 -0.00120 -0.00104 -0.00675 88 4XY 0.00005 0.00000 -0.00006 0.00002 0.00001 89 4XZ -0.00001 0.00003 0.00001 -0.00001 -0.00006 90 4YZ 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 91 7 H 1S -0.00003 -0.00007 -0.00004 0.00000 -0.00038 92 2S 0.00014 -0.00034 0.00055 -0.00044 0.00104 93 3PX 0.00002 -0.00001 0.00004 -0.00005 -0.00012 94 3PY 0.00002 0.00002 0.00004 0.00000 -0.00010 95 3PZ 0.00000 -0.00001 0.00000 0.00000 -0.00002 96 8 H 1S -0.00006 -0.00006 -0.00039 0.00036 0.00008 97 2S 0.00043 0.00021 0.00078 -0.00095 0.00018 98 3PX -0.00007 -0.00008 -0.00003 0.00002 -0.00001 99 3PY 0.00002 -0.00002 -0.00019 0.00018 0.00011 100 3PZ 0.00000 -0.00001 -0.00001 0.00002 0.00000 101 9 H 1S -0.00011 0.00016 -0.00023 0.00005 0.00000 102 2S 0.00205 0.00182 0.00017 -0.00046 -0.00008 103 3PX -0.00004 -0.00002 -0.00002 0.00006 0.00004 104 3PY 0.00006 0.00001 -0.00008 0.00000 0.00001 105 3PZ 0.00014 0.00020 -0.00008 0.00006 -0.00001 106 10 H 1S -0.00014 -0.00009 0.00004 -0.00009 0.00003 107 2S 0.00162 -0.00198 0.00053 -0.00025 0.00014 108 3PX 0.00010 -0.00010 -0.00006 -0.00001 -0.00002 109 3PY 0.00008 -0.00007 -0.00002 0.00001 0.00000 110 3PZ 0.00010 -0.00014 -0.00002 -0.00003 0.00001 111 11 H 1S -0.00006 0.00006 -0.00039 -0.00036 0.00008 112 2S 0.00043 -0.00021 0.00078 0.00095 0.00018 113 3PX -0.00007 0.00008 -0.00003 -0.00002 -0.00001 114 3PY -0.00002 -0.00002 0.00018 0.00018 -0.00011 115 3PZ 0.00000 -0.00001 0.00001 0.00002 0.00000 116 12 H 1S -0.00003 0.00007 -0.00004 0.00000 -0.00038 117 2S 0.00014 0.00034 0.00055 0.00044 0.00104 118 3PX 0.00002 0.00001 0.00004 0.00005 -0.00012 119 3PY -0.00002 0.00002 -0.00004 0.00000 0.00010 120 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00002 121 13 H 1S -0.00011 -0.00016 -0.00022 -0.00005 0.00000 122 2S 0.00205 -0.00182 0.00016 0.00046 -0.00008 123 3PX -0.00004 0.00002 -0.00002 -0.00006 0.00004 124 3PY -0.00006 0.00001 0.00008 0.00000 -0.00001 125 3PZ -0.00014 0.00020 0.00008 0.00006 0.00001 126 14 H 1S -0.00014 0.00009 0.00004 0.00009 0.00003 127 2S 0.00162 0.00198 0.00053 0.00026 0.00014 128 3PX 0.00010 0.00010 -0.00006 0.00001 -0.00002 129 3PY -0.00008 -0.00007 0.00002 0.00001 0.00000 130 3PZ -0.00010 -0.00014 0.00002 -0.00003 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -10.17855 -0.83078 -0.73500 -0.73466 -0.61266 1 1 C 1S -0.69523 -0.09471 0.10620 -0.07335 0.07829 2 2S -0.03501 0.18111 -0.20720 0.14553 -0.15910 3 2PX -0.00011 0.05533 -0.00140 0.06515 -0.01228 4 2PY -0.00026 0.02095 -0.03864 -0.08490 0.09516 5 2PZ -0.00003 0.00830 -0.00677 -0.00047 0.01581 6 3S 0.01727 0.11479 -0.15146 0.09214 -0.11966 7 3PX 0.00390 0.00574 0.00371 -0.00865 0.02004 8 3PY 0.00315 0.00491 -0.00812 -0.01850 0.02450 9 3PZ 0.00073 0.00075 -0.00139 -0.00188 0.00663 10 4XX 0.00609 0.00052 0.00496 0.00452 -0.00009 11 4YY 0.00602 0.00234 -0.00430 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3PX 0.00099 -0.00976 0.00620 0.00764 -0.00516 53 3PY 0.00045 -0.00471 -0.00649 -0.01018 -0.02935 54 3PZ -0.00056 0.00085 0.00301 0.00084 0.01324 55 4XX 0.00010 -0.00010 -0.00806 -0.00449 0.00281 56 4YY 0.00005 0.00034 0.00204 0.00690 0.01110 57 4ZZ 0.00003 -0.00666 -0.00514 0.00377 0.00210 58 4XY 0.00001 -0.00176 -0.00001 0.00507 -0.00078 59 4XZ 0.00001 -0.00195 0.00048 0.00192 -0.00076 60 4YZ 0.00003 -0.00179 -0.00296 -0.00252 -0.00435 61 5 C 1S -0.09866 -0.09283 0.01536 0.12711 -0.01455 62 2S -0.00532 0.17722 -0.03000 -0.24722 0.02824 63 2PX 0.00015 -0.01116 0.11007 0.02206 -0.17003 64 2PY 0.00011 -0.05658 0.01120 0.02346 -0.00632 65 2PZ -0.00001 -0.00650 -0.01054 0.00617 0.03178 66 3S 0.00802 0.11079 -0.02406 -0.19613 0.03829 67 3PX -0.00095 0.00018 0.01650 -0.00048 -0.04124 68 3PY -0.00310 -0.00573 0.00248 0.00515 -0.00666 69 3PZ -0.00021 -0.00097 -0.00186 0.00171 0.00828 70 4XX 0.00062 0.00303 0.00181 -0.00256 -0.00203 71 4YY 0.00065 -0.00075 0.00009 0.00443 -0.00016 72 4ZZ 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-0.58213 -0.49985 -0.48213 -0.43682 -0.41470 1 1 C 1S 0.05816 0.00596 -0.06294 0.03002 0.00755 2 2S -0.12044 -0.01277 0.13297 -0.06027 -0.01321 3 2PX 0.13306 0.19251 -0.07822 0.10883 -0.15744 4 2PY -0.14521 0.10920 -0.06707 0.02063 0.22315 5 2PZ -0.00836 0.02629 -0.00101 0.07444 0.02832 6 3S -0.09999 -0.01626 0.12160 -0.09197 -0.01590 7 3PX 0.04476 0.06638 -0.04379 0.01905 -0.05922 8 3PY -0.03724 0.03413 -0.02058 0.00054 0.07949 9 3PZ -0.00129 0.00751 0.00138 0.03246 0.01110 10 4XX 0.00690 0.00027 0.00087 -0.00160 -0.00158 11 4YY -0.00376 -0.00149 -0.00950 0.00389 0.00403 12 4ZZ 0.00444 -0.00011 -0.00399 0.00318 0.00101 13 4XY -0.00565 0.00291 0.00732 -0.00910 0.00232 14 4XZ -0.00030 0.00016 0.00336 0.00170 0.00085 15 4YZ -0.00266 -0.00067 -0.00015 0.00076 0.00087 16 2 C 1S -0.10360 0.00600 0.05691 -0.03473 -0.00312 17 2S 0.21185 -0.01274 -0.11904 0.07250 0.00604 18 2PX -0.00112 0.00274 -0.08450 -0.03659 0.27020 19 2PY -0.07139 0.20577 0.10571 -0.03089 -0.04606 20 2PZ -0.00583 0.02110 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0.00053 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 116 12 H 1S -0.00002 -0.00122 0.00000 0.00000 0.00000 117 2S -0.00110 -0.00629 -0.00004 -0.00002 0.00000 118 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00019 0.00000 0.00000 0.00000 122 2S 0.00020 0.00215 -0.00001 0.00000 -0.00002 123 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 124 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 -0.00015 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 12 H 1S 0.22163 117 2S 0.12301 0.17850 118 3PX 0.00000 0.00000 0.00044 119 3PY 0.00000 0.00000 0.00000 0.00021 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 121 13 H 1S 0.00000 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129 3PY 0.00000 0.00000 0.00000 0.00021 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.71040 3 2PX 0.75697 4 2PY 0.73200 5 2PZ 0.57720 6 3S 0.49950 7 3PX 0.18722 8 3PY 0.19216 9 3PZ 0.42847 10 4XX -0.00010 11 4YY -0.00053 12 4ZZ -0.02380 13 4XY 0.01146 14 4XZ 0.00393 15 4YZ 0.00526 16 2 C 1S 1.99190 17 2S 0.70960 18 2PX 0.74299 19 2PY 0.73439 20 2PZ 0.56589 21 3S 0.52993 22 3PX 0.17820 23 3PY 0.22348 24 3PZ 0.41419 25 4XX 0.00033 26 4YY 0.00058 27 4ZZ -0.02370 28 4XY 0.00980 29 4XZ 0.00650 30 4YZ 0.00204 31 3 C 1S 1.99215 32 2S 0.68507 33 2PX 0.70436 34 2PY 0.69313 35 2PZ 0.70807 36 3S 0.58881 37 3PX 0.28110 38 3PY 0.24068 39 3PZ 0.31498 40 4XX -0.00510 41 4YY -0.00507 42 4ZZ -0.00617 43 4XY 0.00991 44 4XZ 0.00525 45 4YZ 0.00483 46 4 C 1S 1.99215 47 2S 0.68507 48 2PX 0.70436 49 2PY 0.69313 50 2PZ 0.70807 51 3S 0.58881 52 3PX 0.28110 53 3PY 0.24068 54 3PZ 0.31498 55 4XX -0.00510 56 4YY -0.00507 57 4ZZ -0.00617 58 4XY 0.00991 59 4XZ 0.00525 60 4YZ 0.00483 61 5 C 1S 1.99190 62 2S 0.70960 63 2PX 0.74299 64 2PY 0.73439 65 2PZ 0.56589 66 3S 0.52993 67 3PX 0.17820 68 3PY 0.22348 69 3PZ 0.41419 70 4XX 0.00033 71 4YY 0.00058 72 4ZZ -0.02370 73 4XY 0.00980 74 4XZ 0.00650 75 4YZ 0.00204 76 6 C 1S 1.99188 77 2S 0.71040 78 2PX 0.75697 79 2PY 0.73200 80 2PZ 0.57720 81 3S 0.49950 82 3PX 0.18722 83 3PY 0.19216 84 3PZ 0.42847 85 4XX -0.00010 86 4YY -0.00053 87 4ZZ -0.02380 88 4XY 0.01146 89 4XZ 0.00393 90 4YZ 0.00526 91 7 H 1S 0.53832 92 2S 0.37027 93 3PX 0.00665 94 3PY 0.00331 95 3PZ 0.00293 96 8 H 1S 0.53707 97 2S 0.36766 98 3PX 0.00203 99 3PY 0.00800 100 3PZ 0.00291 101 9 H 1S 0.52944 102 2S 0.34745 103 3PX 0.00247 104 3PY 0.00223 105 3PZ 0.00720 106 10 H 1S 0.53490 107 2S 0.35509 108 3PX 0.00527 109 3PY 0.00344 110 3PZ 0.00321 111 11 H 1S 0.53707 112 2S 0.36766 113 3PX 0.00203 114 3PY 0.00800 115 3PZ 0.00291 116 12 H 1S 0.53832 117 2S 0.37027 118 3PX 0.00665 119 3PY 0.00331 120 3PZ 0.00293 121 13 H 1S 0.52944 122 2S 0.34745 123 3PX 0.00247 124 3PY 0.00223 125 3PZ 0.00720 126 14 H 1S 0.53490 127 2S 0.35509 128 3PX 0.00527 129 3PY 0.00344 130 3PZ 0.00321 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.783940 0.657523 -0.040214 -0.026233 -0.037084 0.436890 2 C 0.657523 4.900146 0.372381 -0.028923 -0.040290 -0.037084 3 C -0.040214 0.372381 4.928672 0.373211 -0.028923 -0.026233 4 C -0.026233 -0.028923 0.373211 4.928671 0.372381 -0.040214 5 C -0.037084 -0.040290 -0.028923 0.372381 4.900146 0.657523 6 C 0.436890 -0.037084 -0.026233 -0.040214 0.657523 4.783940 7 H 0.371806 -0.048323 0.006359 -0.000062 0.005889 -0.046380 8 H -0.033906 0.370966 -0.050097 0.003736 0.000342 0.005021 9 H -0.007259 -0.042279 0.369889 -0.036823 0.001484 0.003682 10 H 0.000813 0.003845 -0.032684 0.372797 -0.029560 0.003419 11 H 0.005022 0.000342 0.003736 -0.050097 0.370966 -0.033906 12 H -0.046380 0.005889 -0.000062 0.006359 -0.048323 0.371806 13 H 0.003682 0.001484 -0.036823 0.369889 -0.042279 -0.007259 14 H 0.003419 -0.029560 0.372797 -0.032684 0.003845 0.000813 7 8 9 10 11 12 1 C 0.371806 -0.033906 -0.007259 0.000813 0.005022 -0.046380 2 C -0.048323 0.370966 -0.042279 0.003845 0.000342 0.005889 3 C 0.006359 -0.050097 0.369889 -0.032684 0.003736 -0.000062 4 C -0.000062 0.003736 -0.036823 0.372797 -0.050097 0.006359 5 C 0.005889 0.000342 0.001484 -0.029560 0.370966 -0.048323 6 C -0.046380 0.005021 0.003682 0.003419 -0.033906 0.371806 7 H 0.647008 -0.008746 -0.000177 0.000009 -0.000175 -0.005581 8 H -0.008746 0.633082 0.002492 -0.000151 0.000013 -0.000175 9 H -0.000177 0.002492 0.636605 -0.007830 0.000056 0.000007 10 H 0.000009 -0.000151 -0.007830 0.634358 -0.004967 -0.000155 11 H -0.000175 0.000013 0.000056 -0.004967 0.633082 -0.008746 12 H -0.005581 -0.000175 0.000007 -0.000155 -0.008746 0.647008 13 H 0.000007 0.000056 0.006896 -0.037951 0.002492 -0.000177 14 H -0.000155 -0.004967 -0.037951 -0.000022 -0.000151 0.000009 13 14 1 C 0.003682 0.003419 2 C 0.001484 -0.029560 3 C -0.036823 0.372797 4 C 0.369889 -0.032684 5 C -0.042279 0.003845 6 C -0.007259 0.000813 7 H 0.000007 -0.000155 8 H 0.000056 -0.004967 9 H 0.006896 -0.037951 10 H -0.037951 -0.000022 11 H 0.002492 -0.000151 12 H -0.000177 0.000009 13 H 0.636605 -0.007830 14 H -0.007830 0.634358 Mulliken charges: 1 1 C -0.072018 2 C -0.086117 3 C -0.212009 4 C -0.212009 5 C -0.086117 6 C -0.072018 7 H 0.078521 8 H 0.082333 9 H 0.111209 10 H 0.098081 11 H 0.082333 12 H 0.078521 13 H 0.111209 14 H 0.098081 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006503 2 C -0.003784 3 C -0.002719 4 C -0.002720 5 C -0.003784 6 C 0.006503 Electronic spatial extent (au): = 507.9807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3936 Y= 0.0000 Z= 0.0000 Tot= 0.3936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2672 YY= -34.6047 ZZ= -38.5252 XY= 0.0000 XZ= 0.0000 YZ= 0.3781 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5318 YY= 1.1943 ZZ= -2.7261 XY= 0.0000 XZ= 0.0000 YZ= 0.3781 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6077 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2430 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6335 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6890 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.0768 YYYY= -295.9886 ZZZZ= -60.8759 XXXY= 0.0000 XXXZ= -0.0001 YYYX= -0.0001 YYYZ= 4.0664 ZZZX= 0.0000 ZZZY= -1.8754 XXYY= -102.1689 XXZZ= -65.2796 YYZZ= -67.1239 XXYZ= 2.9427 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.186377841715D+02 E-N=-9.771062603185D+02 KE= 2.310933675081D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185207 15.882736 2 O -10.185003 15.888127 3 O -10.181506 15.879485 4 O -10.181502 15.879583 5 O -10.178871 15.879140 6 O -10.178554 15.886574 7 O -0.830778 1.423417 8 O -0.734999 1.486524 9 O -0.734664 1.575859 10 O -0.612665 1.426399 11 O -0.582126 1.407626 12 O -0.499849 0.930608 13 O -0.482126 1.203652 14 O -0.436817 1.017537 15 O -0.414697 1.374900 16 O -0.408944 1.198405 17 O -0.385457 1.194511 18 O -0.364343 1.088483 19 O -0.327822 1.371388 20 O -0.312757 1.331540 21 O -0.299786 1.034979 22 O -0.205989 1.185209 23 V -0.017844 1.274175 24 V 0.086518 1.272472 25 V 0.097813 0.943360 26 V 0.139988 0.928197 27 V 0.141125 1.053559 28 V 0.153573 0.988881 29 V 0.168504 1.271438 30 V 0.173680 1.212600 31 V 0.194815 1.182931 32 V 0.211914 1.075817 33 V 0.233361 1.417953 34 V 0.255586 1.637685 35 V 0.269160 1.458060 36 V 0.340336 1.408197 37 V 0.406531 1.798470 38 V 0.479069 1.620343 39 V 0.481096 1.514401 40 V 0.529319 1.942710 41 V 0.550946 1.764107 42 V 0.577748 1.918218 43 V 0.584505 2.097213 44 V 0.596885 2.240220 45 V 0.607251 2.041677 46 V 0.636302 2.121223 47 V 0.639471 1.989837 48 V 0.640824 2.549739 49 V 0.659788 2.260505 50 V 0.718642 2.249700 51 V 0.727437 2.203917 52 V 0.760378 2.526565 53 V 0.819564 2.546570 54 V 0.830044 2.589170 55 V 0.834711 2.475175 56 V 0.848114 2.549382 57 V 0.855497 2.491311 58 V 0.892253 2.400184 59 V 0.893824 2.591451 60 V 0.929128 2.487658 61 V 0.929195 2.560614 62 V 0.960167 2.434665 63 V 1.050224 2.162042 64 V 1.050628 2.140270 65 V 1.063429 2.166322 66 V 1.163734 2.258650 67 V 1.243859 2.313293 68 V 1.311623 2.373679 69 V 1.334997 2.337076 70 V 1.370752 2.440883 71 V 1.408905 2.458712 72 V 1.431328 2.547733 73 V 1.481025 2.528576 74 V 1.523560 2.589019 75 V 1.652765 2.655943 76 V 1.696546 2.952530 77 V 1.770146 2.911199 78 V 1.801731 2.911535 79 V 1.833161 2.885921 80 V 1.866676 3.197218 81 V 1.878095 3.096712 82 V 1.880212 3.286478 83 V 1.902185 2.973607 84 V 1.955007 3.254537 85 V 1.995942 3.079862 86 V 2.024982 3.300329 87 V 2.030204 3.185406 88 V 2.091845 3.299703 89 V 2.122829 3.257706 90 V 2.171404 3.369359 91 V 2.181918 3.276974 92 V 2.249339 3.177836 93 V 2.322242 3.367126 94 V 2.332890 3.630020 95 V 2.347488 3.367999 96 V 2.380069 3.567599 97 V 2.391312 3.297259 98 V 2.445083 3.369100 99 V 2.455639 3.454252 100 V 2.465319 3.775322 101 V 2.478680 3.764182 102 V 2.492696 3.602076 103 V 2.530657 4.019151 104 V 2.562310 3.785385 105 V 2.595488 3.613714 106 V 2.635128 3.705345 107 V 2.667171 3.773580 108 V 2.673097 3.828183 109 V 2.703437 3.766678 110 V 2.819927 3.827857 111 V 2.831756 4.116951 112 V 2.885214 4.038673 113 V 2.892120 4.144734 114 V 3.015034 4.431437 115 V 3.027869 4.639967 116 V 3.250081 4.925290 117 V 3.261213 4.914236 118 V 3.270432 4.807285 119 V 3.277092 4.926705 120 V 3.316219 4.973136 121 V 3.430252 5.165666 122 V 3.480903 5.084743 123 V 3.527080 5.279323 124 V 3.769693 5.743792 125 V 4.154774 10.064185 126 V 4.226327 10.092488 127 V 4.313706 9.938700 128 V 4.513724 10.098850 129 V 4.528341 10.029009 130 V 4.763940 10.180561 Total kinetic energy from orbitals= 2.310933675081D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RB3LYP|6-31G(d,p)|C6H8|AF2115|14-D ec-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,1.2595048003,0 .7260712671,-0.10417358|C,0.1133940421,1.4249069523,-0.0641159759|C,-1 .1950289199,0.7313640066,0.2397206978|C,-1.1950297879,-0.731361926,-0. 2397202334|C,0.1133916557,-1.4249069141,0.0641169083|C,1.2595037685,-0 .7260734652,0.1041740386|H,2.2092292212,1.2272088917,-0.272949787|H,0. 1158710746,2.5053876037,-0.1846183664|H,-1.3597074769,0.7626619835,1.3 296903105|H,-2.0362385443,-1.2721015271,0.2075112229|H,0.1158674111,-2 .5053876148,0.184618937|H,2.209227419,-1.2272127571,0.272949298|H,-1.3 597081366,-0.7626592856,-1.3296899892|H,-2.036236527,1.2721047849,-0.2 075114814||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4309624|RMSD=1.5 87e-009|RMSF=3.326e-005|Dipole=-0.1548668,0.,-0.0000004|Quadrupole=1.1 388706,0.8879383,-2.0268089,-0.000002,-0.0000007,-0.2811046|PG=C01 [X( C6H8)]||@ You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Job cpu time: 0 days 0 hours 1 minutes 48.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 10:56:04 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 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=101,11=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\DieneDFTQ.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2595048003,0.7260712671,-0.10417358 C,0,0.1133940421,1.4249069523,-0.0641159759 C,0,-1.1950289199,0.7313640066,0.2397206978 C,0,-1.1950297879,-0.731361926,-0.2397202334 C,0,0.1133916557,-1.4249069141,0.0641169083 C,0,1.2595037685,-0.7260734652,0.1041740386 H,0,2.2092292212,1.2272088917,-0.272949787 H,0,0.1158710746,2.5053876037,-0.1846183664 H,0,-1.3597074769,0.7626619835,1.3296903105 H,0,-2.0362385443,-1.2721015271,0.2075112229 H,0,0.1158674111,-2.5053876148,0.184618937 H,0,2.209227419,-1.2272127571,0.272949298 H,0,-1.3597081366,-0.7626592856,-1.3296899892 H,0,-2.036236527,1.2721047849,-0.2075114814 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.343 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.467 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5117 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0872 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5393 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.1028 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0955 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5117 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0955 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.1028 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.343 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0872 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.721 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.688 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.581 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.3921 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.7912 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 118.6984 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 111.9228 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 108.3536 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 110.8619 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 109.5614 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 109.9929 calculate D2E/DX2 analytically ! ! A12 A(9,3,14) 105.9521 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.9228 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.9929 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 109.5614 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.8619 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 108.3536 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 105.9521 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.3921 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 118.6985 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 120.7912 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.7209 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 118.581 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 120.688 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.906 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 177.9002 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -176.9252 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.9311 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 13.8203 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -167.3243 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -167.3243 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 11.5311 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -30.0487 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 90.867 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,14) -153.2642 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,4) 153.8742 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,9) -85.21 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,14) 30.6587 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 42.1894 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) 165.8947 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,13) -78.0238 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,5) -78.0237 calculate D2E/DX2 analytically ! ! D19 D(9,3,4,10) 45.6815 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,13) 161.763 calculate D2E/DX2 analytically ! ! D21 D(14,3,4,5) 165.8947 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,10) -70.4001 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,13) 45.6815 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,6) -30.0488 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,11) 153.8742 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,6) -153.2643 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,11) 30.6587 calculate D2E/DX2 analytically ! ! D28 D(13,4,5,6) 90.867 calculate D2E/DX2 analytically ! ! D29 D(13,4,5,11) -85.21 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) 1.906 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) -176.9252 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) 177.9001 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) -0.931 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259505 0.726071 -0.104174 2 6 0 0.113394 1.424907 -0.064116 3 6 0 -1.195029 0.731364 0.239721 4 6 0 -1.195030 -0.731362 -0.239720 5 6 0 0.113392 -1.424907 0.064117 6 6 0 1.259504 -0.726073 0.104174 7 1 0 2.209229 1.227209 -0.272950 8 1 0 0.115871 2.505388 -0.184618 9 1 0 -1.359707 0.762662 1.329690 10 1 0 -2.036239 -1.272102 0.207511 11 1 0 0.115867 -2.505388 0.184619 12 1 0 2.209227 -1.227213 0.272949 13 1 0 -1.359708 -0.762659 -1.329690 14 1 0 -2.036237 1.272105 -0.207511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342962 0.000000 3 C 2.478513 1.511717 0.000000 4 C 2.857836 2.528301 1.539296 0.000000 5 C 2.443073 2.852697 2.528301 1.511717 0.000000 6 C 1.467015 2.443073 2.857836 2.478513 1.342962 7 H 1.087015 2.115472 3.478170 3.927605 3.397038 8 H 2.116680 1.087182 2.246260 3.492570 3.938158 9 H 2.986231 2.133376 1.102784 2.173080 2.925261 10 H 3.866751 3.459560 2.173142 1.095467 2.159820 11 H 3.440005 3.938158 3.492570 2.246260 1.087182 12 H 2.204430 3.397038 3.927606 3.478170 2.115472 13 H 3.252458 2.925261 2.173080 1.102784 2.133376 14 H 3.342266 2.159820 1.095467 2.173142 3.459560 6 7 8 9 10 6 C 0.000000 7 H 2.204430 0.000000 8 H 3.440005 2.454321 0.000000 9 H 3.252459 3.939742 2.739992 0.000000 10 H 3.342266 4.949888 4.365176 2.420174 0.000000 11 H 2.116680 4.303930 5.024361 3.764128 2.480540 12 H 1.087015 2.514397 4.303930 4.220616 4.246208 13 H 2.986231 4.220615 3.764127 3.065764 1.755053 14 H 3.866752 4.246207 2.480540 1.755054 2.577834 11 12 13 14 11 H 0.000000 12 H 2.454321 0.000000 13 H 2.739992 3.939742 0.000000 14 H 4.365177 4.949888 2.420174 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.259665 -0.726080 -0.104174 2 6 0 -0.113550 -1.424908 -0.064116 3 6 0 1.194869 -0.731356 0.239720 4 6 0 1.194859 0.731370 -0.239720 5 6 0 -0.113567 1.424906 0.064117 6 6 0 -1.259674 0.726065 0.104174 7 1 0 -2.209386 -1.227224 -0.272950 8 1 0 -0.116019 -2.505388 -0.184619 9 1 0 1.359547 -0.762652 1.329690 10 1 0 2.036064 1.272116 0.207511 11 1 0 -0.116050 2.505387 0.184619 12 1 0 -2.209401 1.227197 0.272949 13 1 0 1.359537 0.762669 -1.329690 14 1 0 2.036080 -1.272091 -0.207512 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0564081 5.0459124 2.6755341 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.380422338909 -1.372092356174 -0.196860020776 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 -2.380422338909 -1.372092356174 -0.196860020776 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 -2.380422338909 -1.372092356174 -0.196860020776 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.380422338909 -1.372092356174 -0.196860020776 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.214577691440 -2.692685330167 -0.121162119477 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 -0.214577691440 -2.692685330167 -0.121162119477 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 -0.214577691440 -2.692685330167 -0.121162119477 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.214577691440 -2.692685330167 -0.121162119477 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.257974245714 -1.382061882541 0.453005982914 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.257974245714 -1.382061882541 0.453005982914 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.257974245714 -1.382061882541 0.453005982914 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.257974245714 -1.382061882541 0.453005982914 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.257956636504 1.382089537481 -0.453006074020 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.257956636504 1.382089537481 -0.453006074020 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.257956636504 1.382089537481 -0.453006074020 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.257956636504 1.382089537481 -0.453006074020 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -0.214610685427 2.692682406795 0.121162912880 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -0.214610685427 2.692682406795 0.121162912880 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -0.214610685427 2.692682406795 0.121162912880 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -0.214610685427 2.692682406795 0.121162912880 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.380439499430 1.372063493162 0.196859918798 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -2.380439499430 1.372063493162 0.196859918798 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -2.380439499430 1.372063493162 0.196859918798 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.380439499430 1.372063493162 0.196859918798 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.175134801221 -2.319117720008 -0.515800829735 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -4.175134801221 -2.319117720008 -0.515800829735 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 27 P 1 bf 93 - 95 -4.175134801221 -2.319117720008 -0.515800829735 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 28 S 3 bf 96 - 96 -0.219244385346 -4.734497885894 -0.348878635874 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 29 S 1 bf 97 - 97 -0.219244385346 -4.734497885894 -0.348878635874 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 30 P 1 bf 98 - 100 -0.219244385346 -4.734497885894 -0.348878635874 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 101 - 101 2.569172030167 -1.441204320369 2.512750043987 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 102 - 102 2.569172030167 -1.441204320369 2.512750043987 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 33 P 1 bf 103 - 105 2.569172030167 -1.441204320369 2.512750043987 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 106 - 106 3.847603690445 2.403950362965 0.392138896348 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 107 - 107 3.847603690445 2.403950362965 0.392138896348 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 36 P 1 bf 108 - 110 3.847603690445 2.403950362965 0.392138896348 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 -0.219303404122 4.734494990478 0.348878745566 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 -0.219303404122 4.734494990478 0.348878745566 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 -0.219303404122 4.734494990478 0.348878745566 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 -4.175163695732 2.319067010738 0.515798937062 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 -4.175163695732 2.319067010738 0.515798937062 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 -4.175163695732 2.319067010738 0.515798937062 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 2.569153203573 1.441235142891 -2.512750405602 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 2.569153203573 1.441235142891 -2.512750405602 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 2.569153203573 1.441235142891 -2.512750405602 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 3.847633360160 -2.403902792137 -0.392140353667 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 3.847633360160 -2.403902792137 -0.392140353667 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 3.847633360160 -2.403902792137 -0.392140353667 0.1100000000D+01 0.1000000000D+01 There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6377841715 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\DieneDFTQ.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=37452126. 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) = -233.430962440 A.U. after 1 cycles NFock= 1 Conv=0.21D-09 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 130 NOA= 22 NOB= 22 NVA= 108 NVB= 108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=37386520. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.28D-15 2.22D-09 XBig12= 7.76D+01 6.79D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.28D-15 2.22D-09 XBig12= 1.20D+01 9.33D-01. 42 vectors produced by pass 2 Test12= 5.28D-15 2.22D-09 XBig12= 1.05D-01 8.96D-02. 42 vectors produced by pass 3 Test12= 5.28D-15 2.22D-09 XBig12= 2.03D-04 2.92D-03. 42 vectors produced by pass 4 Test12= 5.28D-15 2.22D-09 XBig12= 1.87D-07 6.93D-05. 23 vectors produced by pass 5 Test12= 5.28D-15 2.22D-09 XBig12= 1.34D-10 1.77D-06. 3 vectors produced by pass 6 Test12= 5.28D-15 2.22D-09 XBig12= 1.24D-13 6.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.71D-15 Solved reduced A of dimension 236 with 45 vectors. Isotropic polarizability for W= 0.000000 58.27 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18521 -10.18500 -10.18151 -10.18150 -10.17887 Alpha occ. eigenvalues -- -10.17855 -0.83078 -0.73500 -0.73466 -0.61266 Alpha occ. eigenvalues -- -0.58213 -0.49985 -0.48213 -0.43682 -0.41470 Alpha occ. eigenvalues -- -0.40894 -0.38546 -0.36434 -0.32782 -0.31276 Alpha occ. eigenvalues -- -0.29979 -0.20599 Alpha virt. eigenvalues -- -0.01784 0.08652 0.09781 0.13999 0.14112 Alpha virt. eigenvalues -- 0.15357 0.16850 0.17368 0.19482 0.21191 Alpha virt. eigenvalues -- 0.23336 0.25559 0.26916 0.34034 0.40653 Alpha virt. eigenvalues -- 0.47907 0.48110 0.52932 0.55095 0.57775 Alpha virt. eigenvalues -- 0.58451 0.59689 0.60725 0.63630 0.63947 Alpha virt. eigenvalues -- 0.64082 0.65979 0.71864 0.72744 0.76038 Alpha virt. eigenvalues -- 0.81956 0.83004 0.83471 0.84811 0.85550 Alpha virt. eigenvalues -- 0.89225 0.89382 0.92913 0.92919 0.96017 Alpha virt. eigenvalues -- 1.05022 1.05063 1.06343 1.16373 1.24386 Alpha virt. eigenvalues -- 1.31162 1.33500 1.37075 1.40890 1.43133 Alpha virt. eigenvalues -- 1.48103 1.52356 1.65277 1.69655 1.77015 Alpha virt. eigenvalues -- 1.80173 1.83316 1.86668 1.87810 1.88021 Alpha virt. eigenvalues -- 1.90219 1.95501 1.99594 2.02498 2.03020 Alpha virt. eigenvalues -- 2.09185 2.12283 2.17140 2.18192 2.24934 Alpha virt. eigenvalues -- 2.32224 2.33289 2.34749 2.38007 2.39131 Alpha virt. eigenvalues -- 2.44508 2.45564 2.46532 2.47868 2.49270 Alpha virt. eigenvalues -- 2.53066 2.56231 2.59549 2.63513 2.66717 Alpha virt. eigenvalues -- 2.67310 2.70344 2.81993 2.83176 2.88521 Alpha virt. eigenvalues -- 2.89212 3.01503 3.02787 3.25008 3.26121 Alpha virt. eigenvalues -- 3.27043 3.27709 3.31622 3.43025 3.48090 Alpha virt. eigenvalues -- 3.52708 3.76969 4.15477 4.22633 4.31371 Alpha virt. eigenvalues -- 4.51372 4.52834 4.76394 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18521 -10.18500 -10.18151 -10.18150 -10.17887 1 1 C 1S 0.00106 0.00178 0.10993 -0.09809 0.69328 2 2S -0.00012 0.00019 0.00497 -0.00454 0.03441 3 2PX -0.00011 0.00000 -0.00020 0.00022 0.00005 4 2PY 0.00000 0.00005 0.00004 -0.00020 -0.00010 5 2PZ 0.00000 -0.00005 -0.00002 0.00000 -0.00001 6 3S 0.00044 -0.00227 0.00273 -0.00312 -0.00822 7 3PX 0.00018 -0.00094 0.00176 -0.00205 -0.00142 8 3PY -0.00038 -0.00157 -0.00029 0.00026 0.00070 9 3PZ -0.00001 -0.00015 0.00025 -0.00019 -0.00017 10 4XX -0.00003 0.00004 -0.00124 0.00114 -0.00641 11 4YY 0.00001 0.00001 -0.00126 0.00111 -0.00677 12 4ZZ -0.00012 0.00004 -0.00120 0.00103 -0.00675 13 4XY -0.00005 0.00000 0.00006 0.00002 -0.00001 14 4XZ 0.00001 0.00003 -0.00001 -0.00001 0.00006 15 4YZ 0.00001 0.00002 -0.00001 0.00001 -0.00002 16 2 C 1S 0.02236 0.02444 0.69436 -0.69326 -0.11009 17 2S 0.00081 0.00111 0.03451 -0.03444 -0.00593 18 2PX -0.00013 -0.00006 0.00007 -0.00010 0.00021 19 2PY -0.00013 0.00001 0.00005 -0.00005 -0.00017 20 2PZ -0.00001 -0.00003 0.00002 -0.00004 -0.00002 21 3S 0.00324 0.00431 -0.01060 0.01064 0.00523 22 3PX 0.00207 0.00183 0.00011 -0.00001 -0.00117 23 3PY 0.00143 0.00177 -0.00211 0.00176 0.00163 24 3PZ 0.00037 0.00045 -0.00041 0.00025 0.00014 25 4XX -0.00050 -0.00046 -0.00638 0.00645 0.00083 26 4YY -0.00031 -0.00032 -0.00633 0.00632 0.00081 27 4ZZ -0.00041 -0.00030 -0.00665 0.00663 0.00092 28 4XY -0.00008 -0.00013 -0.00012 0.00009 0.00002 29 4XZ -0.00003 -0.00007 0.00001 -0.00004 -0.00002 30 4YZ -0.00005 0.00005 0.00003 -0.00004 -0.00001 31 3 C 1S 0.70176 0.70187 -0.02251 0.02453 0.00244 32 2S 0.03526 0.03566 -0.00133 0.00120 0.00007 33 2PX -0.00003 0.00002 0.00017 -0.00008 0.00006 34 2PY -0.00003 0.00001 -0.00005 -0.00014 0.00001 35 2PZ 0.00006 0.00002 -0.00002 -0.00009 -0.00002 36 3S -0.01100 -0.01860 0.00274 -0.00300 -0.00068 37 3PX 0.00122 0.00141 -0.00171 0.00111 0.00020 38 3PY 0.00109 -0.00213 0.00008 0.00050 0.00005 39 3PZ -0.00016 0.00113 0.00019 0.00071 0.00019 40 4XX -0.00632 -0.00611 -0.00006 0.00000 0.00003 41 4YY -0.00656 -0.00603 0.00001 -0.00004 0.00000 42 4ZZ -0.00622 -0.00599 0.00006 -0.00016 -0.00005 43 4XY -0.00012 -0.00008 -0.00012 0.00009 0.00004 44 4XZ -0.00004 -0.00007 -0.00005 0.00004 0.00003 45 4YZ 0.00012 -0.00002 -0.00005 0.00002 0.00001 46 4 C 1S 0.70177 -0.70187 -0.02241 -0.02462 0.00244 47 2S 0.03526 -0.03566 -0.00132 -0.00120 0.00007 48 2PX -0.00003 -0.00002 0.00016 0.00008 0.00006 49 2PY 0.00003 0.00001 0.00005 -0.00014 -0.00001 50 2PZ -0.00006 0.00002 0.00002 -0.00009 0.00002 51 3S -0.01100 0.01860 0.00273 0.00302 -0.00068 52 3PX 0.00122 -0.00141 -0.00171 -0.00112 0.00020 53 3PY -0.00109 -0.00213 -0.00008 0.00050 -0.00005 54 3PZ 0.00016 0.00113 -0.00020 0.00071 -0.00019 55 4XX -0.00632 0.00611 -0.00006 0.00000 0.00003 56 4YY -0.00656 0.00603 0.00001 0.00004 0.00000 57 4ZZ -0.00622 0.00599 0.00006 0.00016 -0.00005 58 4XY 0.00012 -0.00008 0.00012 0.00009 -0.00004 59 4XZ 0.00004 -0.00007 0.00005 0.00004 -0.00003 60 4YZ 0.00012 0.00002 -0.00005 -0.00002 0.00001 61 5 C 1S 0.02236 -0.02444 0.69162 0.69600 -0.11009 62 2S 0.00081 -0.00111 0.03437 0.03458 -0.00593 63 2PX -0.00013 0.00006 0.00007 0.00010 0.00021 64 2PY 0.00013 0.00001 -0.00005 -0.00005 0.00017 65 2PZ 0.00001 -0.00003 -0.00002 -0.00004 0.00002 66 3S 0.00324 -0.00431 -0.01056 -0.01068 0.00523 67 3PX 0.00207 -0.00183 0.00011 0.00001 -0.00117 68 3PY -0.00143 0.00177 0.00210 0.00177 -0.00163 69 3PZ -0.00037 0.00045 0.00041 0.00025 -0.00014 70 4XX -0.00050 0.00046 -0.00636 -0.00647 0.00083 71 4YY -0.00031 0.00032 -0.00631 -0.00635 0.00081 72 4ZZ -0.00041 0.00030 -0.00662 -0.00665 0.00092 73 4XY 0.00008 -0.00013 0.00012 0.00009 -0.00002 74 4XZ 0.00003 -0.00007 -0.00001 -0.00004 0.00002 75 4YZ -0.00005 -0.00005 0.00003 0.00004 -0.00001 76 6 C 1S 0.00106 -0.00178 0.10954 0.09852 0.69327 77 2S -0.00012 -0.00019 0.00495 0.00456 0.03441 78 2PX -0.00011 0.00000 -0.00020 -0.00022 0.00005 79 2PY 0.00000 0.00005 -0.00004 -0.00020 0.00010 80 2PZ 0.00000 -0.00005 0.00002 0.00000 0.00001 81 3S 0.00044 0.00227 0.00272 0.00313 -0.00822 82 3PX 0.00018 0.00094 0.00175 0.00206 -0.00142 83 3PY 0.00038 -0.00157 0.00029 0.00026 -0.00070 84 3PZ 0.00001 -0.00015 -0.00025 -0.00019 0.00017 85 4XX -0.00003 -0.00004 -0.00124 -0.00114 -0.00641 86 4YY 0.00001 -0.00001 -0.00125 -0.00112 -0.00677 87 4ZZ -0.00012 -0.00004 -0.00120 -0.00104 -0.00675 88 4XY 0.00005 0.00000 -0.00006 0.00002 0.00001 89 4XZ -0.00001 0.00003 0.00001 -0.00001 -0.00006 90 4YZ 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 91 7 H 1S -0.00003 -0.00007 -0.00004 0.00000 -0.00038 92 2S 0.00014 -0.00034 0.00055 -0.00044 0.00104 93 3PX 0.00002 -0.00001 0.00004 -0.00005 -0.00012 94 3PY 0.00002 0.00002 0.00004 0.00000 -0.00010 95 3PZ 0.00000 -0.00001 0.00000 0.00000 -0.00002 96 8 H 1S -0.00006 -0.00006 -0.00039 0.00036 0.00008 97 2S 0.00043 0.00021 0.00079 -0.00095 0.00018 98 3PX -0.00007 -0.00008 -0.00003 0.00002 -0.00001 99 3PY 0.00002 -0.00002 -0.00019 0.00018 0.00011 100 3PZ 0.00000 -0.00001 -0.00001 0.00002 0.00000 101 9 H 1S -0.00011 0.00016 -0.00023 0.00005 0.00000 102 2S 0.00205 0.00182 0.00017 -0.00046 -0.00008 103 3PX -0.00004 -0.00002 -0.00002 0.00006 0.00004 104 3PY 0.00006 0.00001 -0.00008 0.00000 0.00001 105 3PZ 0.00014 0.00020 -0.00008 0.00006 -0.00001 106 10 H 1S -0.00014 -0.00009 0.00004 -0.00009 0.00003 107 2S 0.00162 -0.00198 0.00053 -0.00025 0.00014 108 3PX 0.00010 -0.00010 -0.00006 -0.00001 -0.00002 109 3PY 0.00008 -0.00007 -0.00002 0.00001 0.00000 110 3PZ 0.00010 -0.00014 -0.00002 -0.00003 0.00001 111 11 H 1S -0.00006 0.00006 -0.00039 -0.00036 0.00008 112 2S 0.00043 -0.00021 0.00078 0.00095 0.00018 113 3PX -0.00007 0.00008 -0.00003 -0.00002 -0.00001 114 3PY -0.00002 -0.00002 0.00018 0.00018 -0.00011 115 3PZ 0.00000 -0.00001 0.00001 0.00002 0.00000 116 12 H 1S -0.00003 0.00007 -0.00004 0.00000 -0.00038 117 2S 0.00014 0.00034 0.00055 0.00044 0.00104 118 3PX 0.00002 0.00001 0.00004 0.00005 -0.00012 119 3PY -0.00002 0.00002 -0.00004 0.00000 0.00010 120 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00002 121 13 H 1S -0.00011 -0.00016 -0.00022 -0.00005 0.00000 122 2S 0.00205 -0.00182 0.00016 0.00046 -0.00008 123 3PX -0.00004 0.00002 -0.00002 -0.00006 0.00004 124 3PY -0.00006 0.00001 0.00008 0.00000 -0.00001 125 3PZ -0.00014 0.00020 0.00008 0.00006 0.00001 126 14 H 1S -0.00014 0.00009 0.00004 0.00009 0.00003 127 2S 0.00162 0.00198 0.00053 0.00026 0.00014 128 3PX 0.00010 0.00010 -0.00006 0.00001 -0.00002 129 3PY -0.00008 -0.00007 0.00002 0.00001 0.00000 130 3PZ -0.00010 -0.00014 0.00002 -0.00003 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -10.17855 -0.83078 -0.73500 -0.73466 -0.61266 1 1 C 1S -0.69523 -0.09471 0.10620 -0.07335 0.07829 2 2S -0.03501 0.18111 -0.20720 0.14553 -0.15910 3 2PX -0.00011 0.05533 -0.00140 0.06515 -0.01228 4 2PY -0.00026 0.02095 -0.03864 -0.08490 0.09516 5 2PZ -0.00003 0.00830 -0.00677 -0.00047 0.01581 6 3S 0.01727 0.11479 -0.15146 0.09214 -0.11966 7 3PX 0.00390 0.00574 0.00371 -0.00865 0.02004 8 3PY 0.00315 0.00491 -0.00812 -0.01850 0.02450 9 3PZ 0.00073 0.00075 -0.00139 -0.00188 0.00663 10 4XX 0.00609 0.00052 0.00496 0.00452 -0.00009 11 4YY 0.00602 0.00234 -0.00430 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3PX 0.00099 -0.00976 0.00620 0.00764 -0.00516 53 3PY 0.00045 -0.00471 -0.00649 -0.01018 -0.02935 54 3PZ -0.00056 0.00085 0.00301 0.00084 0.01324 55 4XX 0.00010 -0.00010 -0.00806 -0.00449 0.00281 56 4YY 0.00005 0.00034 0.00204 0.00690 0.01110 57 4ZZ 0.00003 -0.00666 -0.00514 0.00377 0.00210 58 4XY 0.00001 -0.00176 -0.00001 0.00507 -0.00078 59 4XZ 0.00001 -0.00195 0.00048 0.00192 -0.00076 60 4YZ 0.00003 -0.00179 -0.00296 -0.00252 -0.00435 61 5 C 1S -0.09866 -0.09283 0.01536 0.12711 -0.01455 62 2S -0.00532 0.17722 -0.03000 -0.24722 0.02824 63 2PX 0.00015 -0.01116 0.11007 0.02206 -0.17003 64 2PY 0.00011 -0.05658 0.01120 0.02346 -0.00632 65 2PZ -0.00001 -0.00650 -0.01054 0.00617 0.03178 66 3S 0.00802 0.11079 -0.02406 -0.19613 0.03829 67 3PX -0.00095 0.00018 0.01650 -0.00048 -0.04124 68 3PY -0.00310 -0.00573 0.00248 0.00515 -0.00666 69 3PZ -0.00021 -0.00097 -0.00186 0.00171 0.00828 70 4XX 0.00062 0.00303 0.00181 -0.00256 -0.00203 71 4YY 0.00065 -0.00075 0.00009 0.00443 -0.00016 72 4ZZ 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-0.58213 -0.49985 -0.48213 -0.43682 -0.41470 1 1 C 1S 0.05816 0.00596 -0.06294 0.03002 0.00755 2 2S -0.12044 -0.01277 0.13297 -0.06027 -0.01321 3 2PX 0.13306 0.19251 -0.07822 0.10883 -0.15744 4 2PY -0.14521 0.10920 -0.06707 0.02063 0.22315 5 2PZ -0.00836 0.02629 -0.00101 0.07444 0.02832 6 3S -0.09999 -0.01626 0.12160 -0.09197 -0.01590 7 3PX 0.04476 0.06638 -0.04379 0.01905 -0.05922 8 3PY -0.03724 0.03413 -0.02058 0.00054 0.07949 9 3PZ -0.00129 0.00751 0.00138 0.03246 0.01110 10 4XX 0.00690 0.00027 0.00087 -0.00160 -0.00158 11 4YY -0.00376 -0.00149 -0.00950 0.00389 0.00403 12 4ZZ 0.00444 -0.00011 -0.00399 0.00318 0.00101 13 4XY -0.00565 0.00291 0.00732 -0.00910 0.00232 14 4XZ -0.00030 0.00016 0.00336 0.00170 0.00085 15 4YZ -0.00266 -0.00067 -0.00015 0.00076 0.00087 16 2 C 1S -0.10360 0.00600 0.05691 -0.03473 -0.00312 17 2S 0.21185 -0.01274 -0.11904 0.07250 0.00604 18 2PX -0.00112 0.00274 -0.08450 -0.03659 0.27020 19 2PY -0.07139 0.20577 0.10571 -0.03089 -0.04606 20 2PZ -0.00583 0.02110 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0.00053 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 116 12 H 1S -0.00002 -0.00122 0.00000 0.00000 0.00000 117 2S -0.00110 -0.00629 -0.00004 -0.00002 0.00000 118 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00019 0.00000 0.00000 0.00000 122 2S 0.00020 0.00215 -0.00001 0.00000 -0.00002 123 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 124 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 -0.00015 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 12 H 1S 0.22163 117 2S 0.12301 0.17850 118 3PX 0.00000 0.00000 0.00044 119 3PY 0.00000 0.00000 0.00000 0.00021 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 121 13 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00017 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00001 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 13 H 1S 0.21659 122 2S 0.12030 0.17866 123 3PX 0.00000 0.00000 0.00016 124 3PY 0.00000 0.00000 0.00000 0.00014 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00044 126 14 H 1S -0.00002 -0.00128 0.00000 0.00000 0.00000 127 2S -0.00097 -0.00547 0.00000 -0.00002 -0.00002 128 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 129 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 130 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 126 127 128 129 130 126 14 H 1S 0.21909 127 2S 0.12108 0.17238 128 3PX 0.00000 0.00000 0.00033 129 3PY 0.00000 0.00000 0.00000 0.00021 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.71040 3 2PX 0.75697 4 2PY 0.73200 5 2PZ 0.57720 6 3S 0.49950 7 3PX 0.18722 8 3PY 0.19216 9 3PZ 0.42847 10 4XX -0.00010 11 4YY -0.00053 12 4ZZ -0.02380 13 4XY 0.01146 14 4XZ 0.00393 15 4YZ 0.00526 16 2 C 1S 1.99190 17 2S 0.70960 18 2PX 0.74299 19 2PY 0.73439 20 2PZ 0.56589 21 3S 0.52993 22 3PX 0.17820 23 3PY 0.22348 24 3PZ 0.41419 25 4XX 0.00033 26 4YY 0.00058 27 4ZZ -0.02370 28 4XY 0.00980 29 4XZ 0.00650 30 4YZ 0.00204 31 3 C 1S 1.99215 32 2S 0.68507 33 2PX 0.70436 34 2PY 0.69313 35 2PZ 0.70807 36 3S 0.58881 37 3PX 0.28110 38 3PY 0.24068 39 3PZ 0.31498 40 4XX -0.00510 41 4YY -0.00507 42 4ZZ -0.00617 43 4XY 0.00991 44 4XZ 0.00525 45 4YZ 0.00483 46 4 C 1S 1.99215 47 2S 0.68507 48 2PX 0.70436 49 2PY 0.69313 50 2PZ 0.70807 51 3S 0.58881 52 3PX 0.28110 53 3PY 0.24068 54 3PZ 0.31498 55 4XX -0.00510 56 4YY -0.00507 57 4ZZ -0.00617 58 4XY 0.00991 59 4XZ 0.00525 60 4YZ 0.00483 61 5 C 1S 1.99190 62 2S 0.70960 63 2PX 0.74299 64 2PY 0.73439 65 2PZ 0.56589 66 3S 0.52993 67 3PX 0.17820 68 3PY 0.22348 69 3PZ 0.41419 70 4XX 0.00033 71 4YY 0.00058 72 4ZZ -0.02370 73 4XY 0.00980 74 4XZ 0.00650 75 4YZ 0.00204 76 6 C 1S 1.99188 77 2S 0.71040 78 2PX 0.75697 79 2PY 0.73200 80 2PZ 0.57720 81 3S 0.49950 82 3PX 0.18722 83 3PY 0.19216 84 3PZ 0.42847 85 4XX -0.00010 86 4YY -0.00053 87 4ZZ -0.02380 88 4XY 0.01146 89 4XZ 0.00393 90 4YZ 0.00526 91 7 H 1S 0.53832 92 2S 0.37027 93 3PX 0.00665 94 3PY 0.00331 95 3PZ 0.00293 96 8 H 1S 0.53707 97 2S 0.36766 98 3PX 0.00203 99 3PY 0.00800 100 3PZ 0.00291 101 9 H 1S 0.52944 102 2S 0.34745 103 3PX 0.00247 104 3PY 0.00223 105 3PZ 0.00720 106 10 H 1S 0.53490 107 2S 0.35509 108 3PX 0.00527 109 3PY 0.00344 110 3PZ 0.00321 111 11 H 1S 0.53707 112 2S 0.36766 113 3PX 0.00203 114 3PY 0.00800 115 3PZ 0.00291 116 12 H 1S 0.53832 117 2S 0.37027 118 3PX 0.00665 119 3PY 0.00331 120 3PZ 0.00293 121 13 H 1S 0.52944 122 2S 0.34745 123 3PX 0.00247 124 3PY 0.00223 125 3PZ 0.00720 126 14 H 1S 0.53490 127 2S 0.35509 128 3PX 0.00527 129 3PY 0.00344 130 3PZ 0.00321 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.783940 0.657523 -0.040214 -0.026233 -0.037084 0.436890 2 C 0.657523 4.900146 0.372381 -0.028923 -0.040290 -0.037084 3 C -0.040214 0.372381 4.928672 0.373211 -0.028923 -0.026233 4 C -0.026233 -0.028923 0.373211 4.928671 0.372381 -0.040214 5 C -0.037084 -0.040290 -0.028923 0.372381 4.900146 0.657523 6 C 0.436890 -0.037084 -0.026233 -0.040214 0.657523 4.783940 7 H 0.371806 -0.048323 0.006359 -0.000062 0.005889 -0.046380 8 H -0.033906 0.370966 -0.050097 0.003736 0.000342 0.005021 9 H -0.007259 -0.042279 0.369889 -0.036823 0.001484 0.003682 10 H 0.000813 0.003845 -0.032684 0.372797 -0.029560 0.003419 11 H 0.005022 0.000342 0.003736 -0.050097 0.370966 -0.033906 12 H -0.046380 0.005889 -0.000062 0.006359 -0.048323 0.371806 13 H 0.003682 0.001484 -0.036823 0.369889 -0.042279 -0.007259 14 H 0.003419 -0.029560 0.372797 -0.032684 0.003845 0.000813 7 8 9 10 11 12 1 C 0.371806 -0.033906 -0.007259 0.000813 0.005022 -0.046380 2 C -0.048323 0.370966 -0.042279 0.003845 0.000342 0.005889 3 C 0.006359 -0.050097 0.369889 -0.032684 0.003736 -0.000062 4 C -0.000062 0.003736 -0.036823 0.372797 -0.050097 0.006359 5 C 0.005889 0.000342 0.001484 -0.029560 0.370966 -0.048323 6 C -0.046380 0.005021 0.003682 0.003419 -0.033906 0.371806 7 H 0.647008 -0.008746 -0.000177 0.000009 -0.000175 -0.005581 8 H -0.008746 0.633082 0.002492 -0.000151 0.000013 -0.000175 9 H -0.000177 0.002492 0.636605 -0.007830 0.000056 0.000007 10 H 0.000009 -0.000151 -0.007830 0.634358 -0.004967 -0.000155 11 H -0.000175 0.000013 0.000056 -0.004967 0.633082 -0.008746 12 H -0.005581 -0.000175 0.000007 -0.000155 -0.008746 0.647008 13 H 0.000007 0.000056 0.006896 -0.037951 0.002492 -0.000177 14 H -0.000155 -0.004967 -0.037951 -0.000022 -0.000151 0.000009 13 14 1 C 0.003682 0.003419 2 C 0.001484 -0.029560 3 C -0.036823 0.372797 4 C 0.369889 -0.032684 5 C -0.042279 0.003845 6 C -0.007259 0.000813 7 H 0.000007 -0.000155 8 H 0.000056 -0.004967 9 H 0.006896 -0.037951 10 H -0.037951 -0.000022 11 H 0.002492 -0.000151 12 H -0.000177 0.000009 13 H 0.636605 -0.007830 14 H -0.007830 0.634358 Mulliken charges: 1 1 C -0.072018 2 C -0.086117 3 C -0.212009 4 C -0.212009 5 C -0.086117 6 C -0.072018 7 H 0.078521 8 H 0.082333 9 H 0.111209 10 H 0.098081 11 H 0.082333 12 H 0.078521 13 H 0.111209 14 H 0.098081 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006503 2 C -0.003784 3 C -0.002719 4 C -0.002720 5 C -0.003784 6 C 0.006503 APT charges: 1 1 C -0.000907 2 C -0.030785 3 C 0.100430 4 C 0.100430 5 C -0.030785 6 C -0.000907 7 H 0.002924 8 H -0.000654 9 H -0.041703 10 H -0.029306 11 H -0.000654 12 H 0.002924 13 H -0.041703 14 H -0.029306 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002017 2 C -0.031439 3 C 0.029422 4 C 0.029421 5 C -0.031438 6 C 0.002017 Electronic spatial extent (au): = 507.9807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3936 Y= 0.0000 Z= 0.0000 Tot= 0.3936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2672 YY= -34.6047 ZZ= -38.5252 XY= 0.0000 XZ= 0.0000 YZ= 0.3781 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5318 YY= 1.1943 ZZ= -2.7261 XY= 0.0000 XZ= 0.0000 YZ= 0.3781 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6077 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2430 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6335 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6890 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.0768 YYYY= -295.9886 ZZZZ= -60.8759 XXXY= 0.0000 XXXZ= -0.0001 YYYX= -0.0001 YYYZ= 4.0664 ZZZX= 0.0000 ZZZY= -1.8754 XXYY= -102.1689 XXZZ= -65.2796 YYZZ= -67.1239 XXYZ= 2.9427 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.186377841715D+02 E-N=-9.771062602239D+02 KE= 2.310933674691D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185207 15.882736 2 O -10.185003 15.888127 3 O -10.181506 15.879485 4 O -10.181502 15.879583 5 O -10.178871 15.879140 6 O -10.178554 15.886574 7 O -0.830778 1.423417 8 O -0.734999 1.486524 9 O -0.734664 1.575859 10 O -0.612665 1.426399 11 O -0.582126 1.407626 12 O -0.499849 0.930608 13 O -0.482126 1.203652 14 O -0.436817 1.017537 15 O -0.414697 1.374900 16 O -0.408944 1.198405 17 O -0.385457 1.194511 18 O -0.364343 1.088483 19 O -0.327822 1.371388 20 O -0.312757 1.331540 21 O -0.299786 1.034979 22 O -0.205989 1.185209 23 V -0.017844 1.274175 24 V 0.086518 1.272472 25 V 0.097813 0.943360 26 V 0.139988 0.928197 27 V 0.141125 1.053559 28 V 0.153573 0.988881 29 V 0.168504 1.271438 30 V 0.173680 1.212600 31 V 0.194815 1.182931 32 V 0.211914 1.075817 33 V 0.233361 1.417953 34 V 0.255586 1.637685 35 V 0.269160 1.458060 36 V 0.340336 1.408197 37 V 0.406531 1.798470 38 V 0.479069 1.620343 39 V 0.481096 1.514401 40 V 0.529319 1.942710 41 V 0.550946 1.764107 42 V 0.577748 1.918218 43 V 0.584505 2.097213 44 V 0.596885 2.240220 45 V 0.607251 2.041677 46 V 0.636302 2.121223 47 V 0.639471 1.989837 48 V 0.640824 2.549739 49 V 0.659788 2.260505 50 V 0.718642 2.249700 51 V 0.727437 2.203917 52 V 0.760378 2.526565 53 V 0.819564 2.546570 54 V 0.830044 2.589170 55 V 0.834711 2.475175 56 V 0.848114 2.549382 57 V 0.855497 2.491311 58 V 0.892253 2.400184 59 V 0.893824 2.591451 60 V 0.929128 2.487658 61 V 0.929195 2.560614 62 V 0.960167 2.434665 63 V 1.050224 2.162042 64 V 1.050628 2.140270 65 V 1.063429 2.166322 66 V 1.163734 2.258650 67 V 1.243859 2.313293 68 V 1.311623 2.373679 69 V 1.334997 2.337076 70 V 1.370752 2.440883 71 V 1.408905 2.458712 72 V 1.431328 2.547733 73 V 1.481025 2.528576 74 V 1.523560 2.589019 75 V 1.652765 2.655943 76 V 1.696546 2.952530 77 V 1.770146 2.911199 78 V 1.801731 2.911535 79 V 1.833161 2.885921 80 V 1.866676 3.197218 81 V 1.878095 3.096712 82 V 1.880212 3.286478 83 V 1.902185 2.973607 84 V 1.955007 3.254537 85 V 1.995942 3.079862 86 V 2.024982 3.300329 87 V 2.030204 3.185406 88 V 2.091845 3.299703 89 V 2.122829 3.257706 90 V 2.171404 3.369359 91 V 2.181918 3.276974 92 V 2.249339 3.177836 93 V 2.322242 3.367126 94 V 2.332890 3.630020 95 V 2.347488 3.367999 96 V 2.380069 3.567599 97 V 2.391312 3.297259 98 V 2.445083 3.369100 99 V 2.455639 3.454252 100 V 2.465319 3.775322 101 V 2.478680 3.764182 102 V 2.492696 3.602076 103 V 2.530657 4.019151 104 V 2.562310 3.785385 105 V 2.595488 3.613714 106 V 2.635128 3.705345 107 V 2.667171 3.773580 108 V 2.673097 3.828183 109 V 2.703437 3.766678 110 V 2.819927 3.827857 111 V 2.831756 4.116951 112 V 2.885214 4.038673 113 V 2.892120 4.144734 114 V 3.015034 4.431437 115 V 3.027869 4.639967 116 V 3.250081 4.925290 117 V 3.261213 4.914236 118 V 3.270432 4.807285 119 V 3.277092 4.926705 120 V 3.316219 4.973136 121 V 3.430252 5.165666 122 V 3.480903 5.084743 123 V 3.527080 5.279323 124 V 3.769693 5.743792 125 V 4.154774 10.064185 126 V 4.226327 10.092488 127 V 4.313706 9.938700 128 V 4.513724 10.098850 129 V 4.528341 10.029009 130 V 4.763940 10.180561 Total kinetic energy from orbitals= 2.310933674691D+02 Exact polarizability: 69.787 0.000 69.792 0.000 1.553 35.244 Approx polarizability: 106.306 0.000 106.638 0.000 2.368 52.208 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 --- -14.0685 -8.1944 -7.7709 0.0003 0.0005 0.0006 Low frequencies --- 188.7396 300.2675 479.9516 Diagonal vibrational polarizability: 0.9984137 1.1354141 3.8313917 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 -- 188.7396 300.2671 479.9516 Red. masses -- 1.7759 2.2019 2.7124 Frc consts -- 0.0373 0.1170 0.3681 IR Inten -- 0.5523 0.7600 5.0683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.09 0.02 0.03 -0.13 0.11 0.10 0.04 2 6 -0.02 -0.01 0.05 0.00 0.00 0.18 0.09 0.05 -0.05 3 6 0.04 -0.05 -0.14 0.05 -0.01 -0.04 0.13 -0.13 0.07 4 6 0.04 0.05 0.14 -0.05 -0.01 -0.04 -0.13 -0.13 0.07 5 6 -0.02 0.01 -0.05 0.00 0.00 0.18 -0.09 0.05 -0.05 6 6 -0.02 0.01 -0.09 -0.02 0.03 -0.13 -0.11 0.10 0.04 7 1 -0.04 -0.04 0.24 0.04 -0.01 -0.13 0.17 0.06 -0.15 8 1 -0.06 -0.02 0.17 -0.05 -0.03 0.45 -0.04 0.08 -0.34 9 1 0.29 -0.29 -0.18 0.34 -0.08 -0.09 0.31 -0.33 0.03 10 1 -0.07 0.00 0.41 0.07 0.00 -0.29 -0.09 0.00 -0.19 11 1 -0.06 0.02 -0.17 0.05 -0.03 0.45 0.04 0.08 -0.34 12 1 -0.04 0.04 -0.24 -0.04 -0.01 -0.13 -0.17 0.06 -0.15 13 1 0.29 0.29 0.18 -0.34 -0.08 -0.09 -0.31 -0.33 0.03 14 1 -0.07 0.00 -0.41 -0.07 0.00 -0.29 0.09 0.00 -0.19 4 5 6 A A A Frequencies -- 519.3553 572.1180 674.3318 Red. masses -- 2.1477 5.4071 1.2854 Frc consts -- 0.3413 1.0428 0.3444 IR Inten -- 0.2293 0.1712 49.2690 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.17 -0.21 0.03 0.03 -0.05 -0.04 0.02 2 6 0.03 0.00 -0.15 0.00 0.34 -0.01 -0.04 -0.01 0.06 3 6 -0.01 0.02 -0.01 0.19 0.06 0.03 -0.02 0.04 0.01 4 6 -0.01 -0.02 0.01 0.19 -0.06 -0.03 0.02 0.04 0.01 5 6 0.03 0.00 0.15 0.00 -0.34 0.01 0.04 -0.01 0.06 6 6 0.00 0.02 -0.17 -0.21 -0.03 -0.03 0.05 -0.04 0.02 7 1 -0.04 -0.08 0.52 -0.06 -0.22 -0.05 -0.03 0.07 -0.43 8 1 0.01 -0.01 0.02 0.07 0.36 -0.19 0.10 0.05 -0.45 9 1 -0.31 0.07 0.04 0.18 0.07 0.03 0.19 0.01 -0.03 10 1 0.13 -0.05 -0.23 0.03 0.20 -0.03 0.13 0.01 -0.16 11 1 0.01 0.01 -0.02 0.07 -0.36 0.19 -0.10 0.05 -0.45 12 1 -0.04 0.08 -0.52 -0.06 0.22 0.05 0.03 0.07 -0.43 13 1 -0.31 -0.07 -0.04 0.18 -0.07 -0.03 -0.19 0.01 -0.03 14 1 0.13 0.05 0.23 0.03 -0.20 0.03 -0.13 0.01 -0.16 7 8 9 A A A Frequencies -- 761.6414 781.7383 856.6362 Red. masses -- 1.6511 1.4972 3.3185 Frc consts -- 0.5643 0.5391 1.4348 IR Inten -- 8.4100 0.7315 0.5898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.06 -0.02 -0.01 -0.04 0.12 -0.08 -0.02 -0.04 2 6 -0.02 0.05 -0.08 -0.01 -0.05 0.03 -0.10 -0.13 -0.03 3 6 -0.01 0.03 0.09 0.00 -0.01 0.03 0.20 -0.16 0.06 4 6 0.01 0.03 0.09 0.00 0.01 -0.03 0.20 0.16 -0.06 5 6 0.02 0.05 -0.08 -0.01 0.05 -0.03 -0.10 0.13 0.03 6 6 0.09 -0.06 -0.02 -0.01 0.04 -0.12 -0.08 0.02 0.04 7 1 -0.13 -0.06 0.24 0.02 0.03 -0.26 -0.14 0.05 0.05 8 1 0.06 0.02 0.16 0.07 0.02 -0.62 -0.31 -0.15 0.06 9 1 0.22 -0.42 0.04 0.11 0.00 0.01 -0.05 -0.04 0.10 10 1 0.13 0.16 -0.31 -0.03 0.01 0.04 0.25 0.29 -0.30 11 1 -0.06 0.02 0.16 0.07 -0.02 0.62 -0.31 0.15 -0.06 12 1 0.13 -0.06 0.24 0.02 -0.03 0.26 -0.14 -0.05 -0.05 13 1 -0.22 -0.42 0.04 0.11 0.00 -0.01 -0.05 0.04 -0.10 14 1 -0.13 0.16 -0.31 -0.03 -0.01 -0.04 0.25 -0.29 0.30 10 11 12 A A A Frequencies -- 935.6421 969.1884 973.9462 Red. masses -- 2.2530 2.7499 1.3338 Frc consts -- 1.1621 1.5219 0.7454 IR Inten -- 5.5507 0.6703 2.2058 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.01 0.12 0.20 0.06 0.03 0.01 0.08 2 6 0.08 0.14 0.03 -0.05 0.09 0.00 0.01 -0.04 -0.07 3 6 -0.15 -0.05 -0.03 -0.03 -0.08 0.04 -0.03 0.02 0.00 4 6 0.15 -0.05 -0.03 -0.03 0.08 -0.04 0.03 0.02 0.00 5 6 -0.08 0.14 0.03 -0.05 -0.09 0.00 -0.01 -0.04 -0.07 6 6 -0.05 -0.04 0.01 0.12 -0.20 -0.06 -0.03 0.01 0.08 7 1 0.18 -0.24 -0.07 0.04 0.38 0.05 0.07 0.12 -0.50 8 1 0.23 0.15 0.04 -0.42 0.11 -0.11 -0.06 -0.09 0.43 9 1 -0.14 -0.16 -0.03 -0.05 -0.12 0.04 -0.02 -0.09 -0.01 10 1 0.33 -0.34 -0.04 -0.11 0.19 -0.02 0.02 0.08 -0.05 11 1 -0.23 0.15 0.04 -0.42 -0.11 0.11 0.06 -0.09 0.43 12 1 -0.18 -0.24 -0.07 0.04 -0.38 -0.05 -0.07 0.12 -0.50 13 1 0.14 -0.16 -0.03 -0.05 0.12 -0.04 0.02 -0.09 -0.01 14 1 -0.33 -0.34 -0.04 -0.11 -0.19 0.02 -0.02 0.08 -0.05 13 14 15 A A A Frequencies -- 990.5617 1009.9709 1045.8305 Red. masses -- 1.2497 3.1859 2.0091 Frc consts -- 0.7225 1.9147 1.2947 IR Inten -- 0.0309 2.5930 1.2007 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.08 0.16 0.09 -0.02 -0.01 -0.02 0.01 2 6 -0.02 -0.01 0.05 -0.01 -0.17 0.01 0.01 -0.02 -0.11 3 6 0.00 0.02 0.01 -0.16 0.09 0.03 -0.02 0.00 0.18 4 6 0.00 -0.02 -0.01 0.16 0.09 0.03 -0.02 0.00 -0.18 5 6 -0.02 0.01 -0.05 0.01 -0.17 0.01 0.01 0.02 0.11 6 6 0.01 -0.02 0.08 -0.16 0.09 -0.02 -0.01 0.02 -0.01 7 1 -0.07 -0.05 0.57 0.13 0.03 0.33 -0.04 0.00 0.12 8 1 0.04 0.04 -0.39 0.00 -0.14 -0.23 0.01 -0.05 0.16 9 1 0.07 0.04 0.00 0.09 -0.20 -0.02 0.48 -0.11 0.09 10 1 -0.01 -0.03 0.03 0.25 0.18 -0.25 -0.27 0.01 0.29 11 1 0.04 -0.04 0.39 0.00 -0.14 -0.23 0.01 0.05 -0.16 12 1 -0.07 0.05 -0.57 -0.13 0.03 0.33 -0.04 0.00 -0.12 13 1 0.07 -0.04 0.00 -0.09 -0.20 -0.02 0.48 0.11 -0.09 14 1 -0.01 0.03 -0.03 -0.25 0.18 -0.25 -0.27 -0.01 -0.29 16 17 18 A A A Frequencies -- 1073.7031 1176.8795 1191.6858 Red. masses -- 1.6882 1.0336 1.1395 Frc consts -- 1.1467 0.8435 0.9535 IR Inten -- 2.0870 0.0228 4.2568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 2 6 -0.05 -0.04 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 3 6 0.06 0.13 -0.02 0.01 0.02 -0.02 -0.01 -0.01 0.05 4 6 0.06 -0.13 0.02 0.01 -0.02 0.02 0.01 -0.01 0.05 5 6 -0.05 0.04 0.03 0.00 0.01 0.00 0.00 0.00 -0.06 6 6 -0.01 -0.06 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 7 1 -0.15 0.34 -0.05 -0.22 0.39 0.03 0.03 -0.06 0.05 8 1 -0.17 -0.05 0.04 0.42 -0.02 0.04 -0.11 -0.01 0.08 9 1 0.19 0.26 -0.04 -0.05 -0.01 -0.01 0.38 0.48 0.00 10 1 0.19 -0.38 0.08 -0.16 0.30 -0.04 0.20 -0.23 -0.05 11 1 -0.17 0.05 -0.04 0.42 0.02 -0.04 0.11 -0.01 0.08 12 1 -0.15 -0.34 0.05 -0.22 -0.39 -0.03 -0.03 -0.06 0.05 13 1 0.19 -0.26 0.04 -0.05 0.01 0.01 -0.38 0.48 0.00 14 1 0.19 0.38 -0.08 -0.16 -0.30 0.04 -0.20 -0.23 -0.05 19 20 21 A A A Frequencies -- 1207.8569 1273.2783 1360.0115 Red. masses -- 1.0981 1.2082 1.2920 Frc consts -- 0.9439 1.1540 1.4080 IR Inten -- 0.7599 4.9940 0.5291 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 0.03 -0.01 0.00 0.02 -0.04 -0.01 2 6 -0.04 0.03 0.01 -0.03 -0.02 -0.02 0.05 -0.01 0.00 3 6 0.00 0.02 0.00 0.01 0.06 -0.05 0.06 0.07 0.00 4 6 0.00 0.02 0.00 0.01 -0.06 0.05 -0.06 0.07 0.00 5 6 0.04 0.03 0.01 -0.03 0.02 0.02 -0.05 -0.01 0.00 6 6 -0.02 -0.03 0.01 0.03 0.01 0.00 -0.02 -0.04 -0.01 7 1 0.21 -0.37 -0.05 0.13 -0.19 0.00 -0.15 0.29 0.03 8 1 -0.53 0.04 -0.07 -0.21 -0.02 0.00 -0.33 -0.01 -0.04 9 1 -0.04 -0.05 0.00 0.10 0.37 -0.06 -0.12 -0.19 0.02 10 1 -0.05 0.12 -0.02 -0.27 0.41 0.00 0.23 -0.40 0.03 11 1 0.53 0.04 -0.07 -0.21 0.02 0.00 0.33 -0.01 -0.04 12 1 -0.21 -0.37 -0.05 0.13 0.19 0.00 0.15 0.29 0.03 13 1 0.04 -0.05 0.00 0.10 -0.37 0.06 0.12 -0.19 0.02 14 1 0.05 0.12 -0.02 -0.27 -0.41 0.00 -0.23 -0.40 0.03 22 23 24 A A A Frequencies -- 1369.3495 1409.6819 1448.0095 Red. masses -- 1.5829 1.5845 1.6796 Frc consts -- 1.7487 1.8552 2.0750 IR Inten -- 2.2935 1.4451 0.1129 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.01 0.06 0.01 0.01 0.13 0.02 2 6 -0.03 -0.03 0.01 -0.09 -0.04 -0.02 -0.10 -0.04 -0.02 3 6 0.05 0.14 0.03 0.09 0.06 0.01 0.01 0.00 0.00 4 6 0.05 -0.14 -0.03 -0.09 0.06 0.01 0.01 0.00 0.00 5 6 -0.03 0.03 -0.01 0.09 -0.04 -0.02 -0.10 0.04 0.02 6 6 0.02 0.01 0.00 0.01 0.06 0.01 0.01 -0.13 -0.02 7 1 0.06 -0.08 -0.02 0.23 -0.38 -0.03 0.28 -0.35 -0.03 8 1 -0.14 -0.02 -0.02 0.31 -0.06 0.04 0.48 -0.05 0.06 9 1 -0.26 -0.59 0.05 -0.11 -0.12 0.03 0.11 -0.02 -0.01 10 1 -0.12 0.10 0.01 0.15 -0.34 0.02 0.08 -0.04 -0.08 11 1 -0.14 0.02 0.02 -0.31 -0.06 0.04 0.48 0.05 -0.06 12 1 0.06 0.08 0.02 -0.23 -0.38 -0.03 0.28 0.35 0.03 13 1 -0.26 0.59 -0.05 0.11 -0.12 0.03 0.11 0.02 0.01 14 1 -0.12 -0.10 -0.01 -0.15 -0.34 0.02 0.08 0.04 0.08 25 26 27 A A A Frequencies -- 1481.5703 1493.3533 1657.2686 Red. masses -- 1.0792 1.1103 7.1871 Frc consts -- 1.3957 1.4589 11.6303 IR Inten -- 1.7631 2.1687 1.6865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.25 0.28 0.01 2 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.33 -0.16 0.03 3 6 -0.04 0.03 -0.03 0.05 -0.03 0.03 -0.03 0.03 -0.02 4 6 0.04 0.03 -0.03 0.05 0.03 -0.03 -0.03 -0.03 0.02 5 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.33 0.16 -0.03 6 6 0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 -0.28 -0.01 7 1 0.01 -0.03 0.00 0.03 -0.03 -0.01 -0.05 -0.18 -0.04 8 1 0.00 0.00 0.00 0.07 -0.01 0.01 -0.24 -0.19 -0.07 9 1 0.42 -0.24 -0.09 -0.43 0.22 0.09 -0.09 -0.02 0.01 10 1 -0.16 -0.11 0.47 -0.15 -0.10 0.47 -0.20 0.19 0.07 11 1 0.00 0.00 0.00 0.07 0.01 -0.01 -0.24 0.19 0.07 12 1 -0.01 -0.03 0.00 0.03 0.03 0.01 -0.05 0.18 0.04 13 1 -0.42 -0.24 -0.09 -0.43 -0.22 -0.09 -0.09 0.02 -0.01 14 1 0.16 -0.11 0.47 -0.15 0.10 -0.47 -0.20 -0.19 -0.07 28 29 30 A A A Frequencies -- 1721.1333 2979.1697 2989.7726 Red. masses -- 5.4430 1.0744 1.0696 Frc consts -- 9.4999 5.6182 5.6329 IR Inten -- 0.4853 15.3444 60.3413 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.29 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 -0.01 0.00 -0.01 0.01 -0.05 -0.02 0.01 -0.05 4 6 -0.04 -0.01 0.00 -0.01 -0.01 0.05 0.02 0.01 -0.05 5 6 0.29 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.41 0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.25 0.15 0.07 0.00 0.01 0.00 0.00 0.01 0.00 9 1 0.07 -0.01 -0.01 0.10 -0.02 0.69 0.09 -0.01 0.67 10 1 -0.12 0.03 0.10 0.05 0.03 0.04 -0.14 -0.09 -0.09 11 1 -0.25 0.15 0.07 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 0.00 0.41 0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.07 -0.01 -0.01 0.10 0.02 -0.69 -0.09 -0.01 0.67 14 1 0.12 0.03 0.10 0.05 -0.03 -0.04 0.14 -0.09 -0.09 31 32 33 A A A Frequencies -- 3074.6413 3074.7731 3164.2271 Red. masses -- 1.0868 1.0928 1.0837 Frc consts -- 6.0532 6.0873 6.3926 IR Inten -- 39.2477 24.3678 0.1444 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 3 6 -0.04 0.03 0.03 0.04 -0.03 -0.04 0.00 0.00 0.00 4 6 -0.04 -0.03 -0.03 -0.04 -0.03 -0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.48 0.26 0.09 8 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.43 -0.05 9 1 -0.02 0.01 -0.06 0.04 -0.01 0.17 0.00 0.00 -0.01 10 1 0.54 0.35 0.29 0.52 0.33 0.28 -0.02 -0.01 -0.01 11 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.43 -0.05 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.48 0.26 0.09 13 1 -0.02 -0.01 0.06 -0.04 -0.01 0.17 0.00 0.00 -0.01 14 1 0.54 -0.35 -0.29 -0.52 0.33 0.28 0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 3171.0694 3185.8428 3195.0757 Red. masses -- 1.0860 1.0969 1.0992 Frc consts -- 6.4339 6.5593 6.6111 IR Inten -- 6.0638 53.1376 21.6861 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.01 -0.01 -0.05 -0.02 -0.01 2 6 0.00 -0.05 -0.01 0.00 -0.05 -0.01 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.05 0.01 0.00 -0.05 -0.01 0.00 0.04 0.00 6 6 0.03 -0.02 -0.01 0.04 -0.01 -0.01 -0.05 0.02 0.01 7 1 -0.35 -0.19 -0.06 0.38 0.20 0.07 0.50 0.27 0.09 8 1 0.00 0.57 0.06 0.00 0.55 0.06 0.00 0.40 0.04 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 -0.03 -0.02 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 11 1 0.00 -0.57 -0.06 0.00 0.55 0.06 0.00 -0.40 -0.04 12 1 -0.35 0.19 0.06 -0.38 0.20 0.07 0.50 -0.27 -0.09 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 -0.03 0.02 0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 356.92159 357.66400 674.53493 X 1.00000 0.00004 0.00000 Y -0.00004 1.00000 0.00118 Z 0.00000 -0.00118 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24267 0.24217 0.12841 Rotational constants (GHZ): 5.05641 5.04591 2.67553 Zero-point vibrational energy 321545.9 (Joules/Mol) 76.85131 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.55 432.02 690.54 747.24 823.15 (Kelvin) 970.21 1095.83 1124.75 1232.51 1346.18 1394.44 1401.29 1425.20 1453.12 1504.71 1544.82 1693.27 1714.57 1737.83 1831.96 1956.75 1970.19 2028.22 2083.36 2131.65 2148.60 2384.44 2476.32 4286.36 4301.61 4423.72 4423.91 4552.61 4562.46 4583.71 4597.00 Zero-point correction= 0.122470 (Hartree/Particle) Thermal correction to Energy= 0.127659 Thermal correction to Enthalpy= 0.128603 Thermal correction to Gibbs Free Energy= 0.094208 Sum of electronic and zero-point Energies= -233.308492 Sum of electronic and thermal Energies= -233.303303 Sum of electronic and thermal Enthalpies= -233.302359 Sum of electronic and thermal Free Energies= -233.336754 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.107 20.038 72.390 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.957 Vibrational 78.330 14.077 7.378 Vibration 1 0.633 1.855 2.240 Vibration 2 0.693 1.673 1.415 Vibration 3 0.836 1.295 0.710 Vibration 4 0.874 1.207 0.611 Vibration 5 0.928 1.092 0.500 Q Log10(Q) Ln(Q) Total Bot 0.464787D-43 -43.332746 -99.777335 Total V=0 0.999050D+13 12.999587 29.932655 Vib (Bot) 0.157138D-55 -55.803718 -128.492810 Vib (Bot) 1 0.106089D+01 0.025670 0.059108 Vib (Bot) 2 0.633263D+00 -0.198416 -0.456869 Vib (Bot) 3 0.348480D+00 -0.457822 -1.054174 Vib (Bot) 4 0.310980D+00 -0.507267 -1.168026 Vib (Bot) 5 0.268447D+00 -0.571142 -1.315102 Vib (V=0) 0.337765D+01 0.528615 1.217180 Vib (V=0) 1 0.167281D+01 0.223447 0.514506 Vib (V=0) 2 0.130686D+01 0.116229 0.267627 Vib (V=0) 3 0.110946D+01 0.045111 0.103871 Vib (V=0) 4 0.108882D+01 0.036956 0.085094 Vib (V=0) 5 0.106751D+01 0.028371 0.065326 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105044D+06 5.021373 11.562138 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080834 -0.000047727 0.000003928 2 6 -0.000048120 0.000023881 -0.000012863 3 6 -0.000043679 -0.000087656 -0.000018184 4 6 -0.000043873 0.000087692 0.000018159 5 6 -0.000047946 -0.000024020 0.000012806 6 6 0.000080724 0.000047844 -0.000003958 7 1 0.000008670 0.000023025 0.000003441 8 1 0.000017167 0.000010133 -0.000001737 9 1 -0.000009917 -0.000000410 0.000015264 10 1 -0.000004891 0.000005818 -0.000005441 11 1 0.000017099 -0.000010136 0.000001746 12 1 0.000008687 -0.000023025 -0.000003401 13 1 -0.000009866 0.000000391 -0.000015220 14 1 -0.000004888 -0.000005810 0.000005460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087692 RMS 0.000033265 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084487 RMS 0.000022424 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00255 0.00700 0.01188 0.01706 0.01816 Eigenvalues --- 0.02540 0.02637 0.03751 0.04043 0.04422 Eigenvalues --- 0.05127 0.07425 0.07898 0.09237 0.10022 Eigenvalues --- 0.10931 0.11351 0.12308 0.12339 0.17999 Eigenvalues --- 0.18245 0.20080 0.25811 0.27195 0.28324 Eigenvalues --- 0.31735 0.31893 0.32847 0.33583 0.33831 Eigenvalues --- 0.35677 0.35709 0.35799 0.35866 0.56419 Eigenvalues --- 0.57522 Angle between quadratic step and forces= 53.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014655 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53783 0.00008 0.00000 0.00016 0.00016 2.53799 R2 2.77226 -0.00001 0.00000 -0.00005 -0.00005 2.77221 R3 2.05416 0.00002 0.00000 0.00004 0.00004 2.05420 R4 2.85673 0.00006 0.00000 0.00018 0.00018 2.85691 R5 2.05448 0.00001 0.00000 0.00003 0.00003 2.05451 R6 2.90885 -0.00007 0.00000 -0.00033 -0.00033 2.90852 R7 2.08396 0.00002 0.00000 0.00005 0.00005 2.08401 R8 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R9 2.85673 0.00006 0.00000 0.00018 0.00018 2.85691 R10 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R11 2.08396 0.00002 0.00000 0.00005 0.00005 2.08401 R12 2.53783 0.00008 0.00000 0.00016 0.00016 2.53799 R13 2.05448 0.00001 0.00000 0.00003 0.00003 2.05451 R14 2.05416 0.00002 0.00000 0.00004 0.00004 2.05420 A1 2.10698 -0.00002 0.00000 -0.00009 -0.00009 2.10689 A2 2.10640 0.00000 0.00000 -0.00015 -0.00015 2.10625 A3 2.06963 0.00003 0.00000 0.00023 0.00023 2.06986 A4 2.10124 0.00003 0.00000 0.00012 0.00012 2.10135 A5 2.10820 -0.00003 0.00000 -0.00022 -0.00022 2.10798 A6 2.07168 0.00001 0.00000 0.00009 0.00009 2.07177 A7 1.95342 0.00000 0.00000 -0.00004 -0.00004 1.95338 A8 1.89113 0.00000 0.00000 -0.00002 -0.00002 1.89111 A9 1.93491 0.00001 0.00000 0.00003 0.00003 1.93494 A10 1.91221 0.00000 0.00000 0.00005 0.00005 1.91226 A11 1.91974 -0.00001 0.00000 0.00003 0.00003 1.91977 A12 1.84921 0.00000 0.00000 -0.00006 -0.00006 1.84915 A13 1.95342 0.00000 0.00000 -0.00004 -0.00004 1.95338 A14 1.91974 -0.00001 0.00000 0.00003 0.00003 1.91977 A15 1.91221 0.00000 0.00000 0.00005 0.00005 1.91226 A16 1.93491 0.00001 0.00000 0.00003 0.00003 1.93494 A17 1.89113 0.00000 0.00000 -0.00002 -0.00002 1.89111 A18 1.84921 0.00000 0.00000 -0.00006 -0.00006 1.84915 A19 2.10124 0.00003 0.00000 0.00012 0.00012 2.10135 A20 2.07168 0.00001 0.00000 0.00009 0.00009 2.07177 A21 2.10820 -0.00003 0.00000 -0.00022 -0.00022 2.10798 A22 2.10698 -0.00002 0.00000 -0.00009 -0.00009 2.10689 A23 2.06963 0.00003 0.00000 0.00023 0.00023 2.06986 A24 2.10640 0.00000 0.00000 -0.00015 -0.00015 2.10625 D1 0.03327 0.00000 0.00000 0.00022 0.00022 0.03349 D2 3.10494 0.00000 0.00000 0.00007 0.00007 3.10501 D3 -3.08793 0.00000 0.00000 0.00021 0.00021 -3.08772 D4 -0.01625 0.00000 0.00000 0.00005 0.00005 -0.01620 D5 0.24121 -0.00001 0.00000 -0.00031 -0.00031 0.24090 D6 -2.92036 -0.00001 0.00000 -0.00030 -0.00030 -2.92066 D7 -2.92036 -0.00001 0.00000 -0.00030 -0.00030 -2.92066 D8 0.20126 -0.00001 0.00000 -0.00029 -0.00029 0.20097 D9 -0.52445 -0.00001 0.00000 -0.00016 -0.00016 -0.52461 D10 1.58593 -0.00001 0.00000 -0.00014 -0.00014 1.58579 D11 -2.67496 0.00000 0.00000 -0.00020 -0.00020 -2.67516 D12 2.68561 -0.00001 0.00000 0.00000 0.00000 2.68561 D13 -1.48720 0.00000 0.00000 0.00003 0.00003 -1.48717 D14 0.53510 0.00000 0.00000 -0.00004 -0.00004 0.53506 D15 0.73634 0.00000 0.00000 0.00003 0.00003 0.73638 D16 2.89541 0.00000 0.00000 0.00007 0.00007 2.89548 D17 -1.36177 -0.00001 0.00000 0.00005 0.00005 -1.36172 D18 -1.36177 -0.00001 0.00000 0.00005 0.00005 -1.36172 D19 0.79729 0.00000 0.00000 0.00008 0.00008 0.79737 D20 2.82330 -0.00001 0.00000 0.00006 0.00006 2.82336 D21 2.89541 0.00000 0.00000 0.00007 0.00007 2.89548 D22 -1.22871 0.00000 0.00000 0.00011 0.00011 -1.22861 D23 0.79729 0.00000 0.00000 0.00008 0.00008 0.79737 D24 -0.52445 -0.00001 0.00000 -0.00016 -0.00016 -0.52461 D25 2.68561 -0.00001 0.00000 0.00000 0.00000 2.68561 D26 -2.67497 0.00000 0.00000 -0.00020 -0.00020 -2.67516 D27 0.53510 0.00000 0.00000 -0.00004 -0.00004 0.53506 D28 1.58593 -0.00001 0.00000 -0.00013 -0.00013 1.58579 D29 -1.48720 0.00000 0.00000 0.00003 0.00003 -1.48717 D30 0.03327 0.00000 0.00000 0.00022 0.00022 0.03349 D31 -3.08793 0.00000 0.00000 0.00021 0.00021 -3.08772 D32 3.10494 0.00000 0.00000 0.00007 0.00007 3.10501 D33 -0.01625 0.00000 0.00000 0.00005 0.00005 -0.01620 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000480 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-6.505982D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.343 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.467 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5117 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5393 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.1028 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0955 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5117 -DE/DX = 0.0001 ! ! R10 R(4,10) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,13) 1.1028 -DE/DX = 0.0 ! ! R12 R(5,6) 1.343 -DE/DX = 0.0001 ! ! R13 R(5,11) 1.0872 -DE/DX = 0.0 ! ! R14 R(6,12) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.721 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.688 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.581 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.3921 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.7912 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.6984 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.9228 -DE/DX = 0.0 ! ! A8 A(2,3,9) 108.3536 -DE/DX = 0.0 ! ! A9 A(2,3,14) 110.8619 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.5614 -DE/DX = 0.0 ! ! A11 A(4,3,14) 109.9929 -DE/DX = 0.0 ! ! A12 A(9,3,14) 105.9521 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9228 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.9929 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.5614 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.8619 -DE/DX = 0.0 ! ! A17 A(5,4,13) 108.3536 -DE/DX = 0.0 ! ! A18 A(10,4,13) 105.9521 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.3921 -DE/DX = 0.0 ! ! A20 A(4,5,11) 118.6985 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.7912 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7209 -DE/DX = 0.0 ! ! A23 A(1,6,12) 118.581 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.688 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.906 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 177.9002 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -176.9252 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.9311 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 13.8203 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -167.3243 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -167.3243 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 11.5311 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -30.0487 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 90.867 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -153.2642 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) 153.8742 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) -85.21 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) 30.6587 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 42.1894 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 165.8947 -DE/DX = 0.0 ! ! D17 D(2,3,4,13) -78.0238 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) -78.0237 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) 45.6815 -DE/DX = 0.0 ! ! D20 D(9,3,4,13) 161.763 -DE/DX = 0.0 ! ! D21 D(14,3,4,5) 165.8947 -DE/DX = 0.0 ! ! D22 D(14,3,4,10) -70.4001 -DE/DX = 0.0 ! ! D23 D(14,3,4,13) 45.6815 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) -30.0488 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 153.8742 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -153.2643 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 30.6587 -DE/DX = 0.0 ! ! D28 D(13,4,5,6) 90.867 -DE/DX = 0.0 ! ! D29 D(13,4,5,11) -85.21 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 1.906 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -176.9252 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 177.9001 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.931 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RB3LYP|6-31G(d,p)|C6H8|AF2115|14-D ec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||Title Card Required||0,1|C,1.2595048003,0.7260712671,-0.1 0417358|C,0.1133940421,1.4249069523,-0.0641159759|C,-1.1950289199,0.73 13640066,0.2397206978|C,-1.1950297879,-0.731361926,-0.2397202334|C,0.1 133916557,-1.4249069141,0.0641169083|C,1.2595037685,-0.7260734652,0.10 41740386|H,2.2092292212,1.2272088917,-0.272949787|H,0.1158710746,2.505 3876037,-0.1846183664|H,-1.3597074769,0.7626619835,1.3296903105|H,-2.0 362385443,-1.2721015271,0.2075112229|H,0.1158674111,-2.5053876148,0.18 4618937|H,2.209227419,-1.2272127571,0.272949298|H,-1.3597081366,-0.762 6592856,-1.3296899892|H,-2.036236527,1.2721047849,-0.2075114814||Versi 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 10:58:48 2017.