Entering Link 1 = C:\G09W\l1.exe PID= 12140. 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. 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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 15-Dec-2017 ****************************************** %chk=H:\Y3\TS\Exercise 2\Reactants\cyclohexadiene_B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultr afine pop=full ---------------------------------------------------------------------- 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=1,11=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=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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 0.11367 -1.42504 0.06432 H 0.1157 -2.50622 0.18494 C 1.2602 -0.72616 0.10418 H 2.2109 -1.22715 0.27271 C 1.2602 0.72617 -0.10418 H 2.21089 1.22716 -0.27271 C 0.11366 1.42504 -0.06432 H 0.1157 2.50622 -0.18494 C -1.19526 -0.73148 -0.23996 H -1.36106 -0.76202 -1.33065 H -2.03711 -1.27216 0.20838 C -1.19527 0.73148 0.23996 H -2.03711 1.27215 -0.20837 H -1.36106 0.76201 1.33065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 estimate D2E/DX2 ! ! R2 R(1,3) 1.3433 estimate D2E/DX2 ! ! R3 R(1,9) 1.5123 estimate D2E/DX2 ! ! R4 R(3,4) 1.0878 estimate D2E/DX2 ! ! R5 R(3,5) 1.4672 estimate D2E/DX2 ! ! R6 R(5,6) 1.0878 estimate D2E/DX2 ! ! R7 R(5,7) 1.3433 estimate D2E/DX2 ! ! R8 R(7,8) 1.0879 estimate D2E/DX2 ! ! R9 R(7,12) 1.5123 estimate D2E/DX2 ! ! R10 R(9,10) 1.1036 estimate D2E/DX2 ! ! R11 R(9,11) 1.0964 estimate D2E/DX2 ! ! R12 R(9,12) 1.5397 estimate D2E/DX2 ! ! R13 R(12,13) 1.0964 estimate D2E/DX2 ! ! R14 R(12,14) 1.1036 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.8078 estimate D2E/DX2 ! ! A2 A(2,1,9) 118.6676 estimate D2E/DX2 ! ! A3 A(3,1,9) 120.405 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.7262 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.715 estimate D2E/DX2 ! ! A6 A(4,3,5) 118.5486 estimate D2E/DX2 ! ! A7 A(3,5,6) 118.5487 estimate D2E/DX2 ! ! A8 A(3,5,7) 120.7151 estimate D2E/DX2 ! ! A9 A(6,5,7) 120.7261 estimate D2E/DX2 ! ! A10 A(5,7,8) 120.8079 estimate D2E/DX2 ! ! A11 A(5,7,12) 120.4049 estimate D2E/DX2 ! ! A12 A(8,7,12) 118.6677 estimate D2E/DX2 ! ! A13 A(1,9,10) 108.4324 estimate D2E/DX2 ! ! A14 A(1,9,11) 110.8646 estimate D2E/DX2 ! ! A15 A(1,9,12) 111.9048 estimate D2E/DX2 ! ! A16 A(10,9,11) 105.9697 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.5316 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9451 estimate D2E/DX2 ! ! A19 A(7,12,9) 111.9048 estimate D2E/DX2 ! ! A20 A(7,12,13) 110.8645 estimate D2E/DX2 ! ! A21 A(7,12,14) 108.4323 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.9451 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.5317 estimate D2E/DX2 ! ! A24 A(13,12,14) 105.9697 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.9169 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 177.9059 estimate D2E/DX2 ! ! D3 D(9,1,3,4) -176.8888 estimate D2E/DX2 ! ! D4 D(9,1,3,5) 1.9341 estimate D2E/DX2 ! ! D5 D(2,1,9,10) -85.2228 estimate D2E/DX2 ! ! D6 D(2,1,9,11) 30.7147 estimate D2E/DX2 ! ! D7 D(2,1,9,12) 153.8572 estimate D2E/DX2 ! ! D8 D(3,1,9,10) 90.8342 estimate D2E/DX2 ! ! D9 D(3,1,9,11) -153.2283 estimate D2E/DX2 ! ! D10 D(3,1,9,12) -30.0857 estimate D2E/DX2 ! ! D11 D(1,3,5,6) -167.3555 estimate D2E/DX2 ! ! D12 D(1,3,5,7) 13.7963 estimate D2E/DX2 ! ! D13 D(4,3,5,6) 11.4925 estimate D2E/DX2 ! ! D14 D(4,3,5,7) -167.3557 estimate D2E/DX2 ! ! D15 D(3,5,7,8) 177.9059 estimate D2E/DX2 ! ! D16 D(3,5,7,12) 1.9342 estimate D2E/DX2 ! ! D17 D(6,5,7,8) -0.9171 estimate D2E/DX2 ! ! D18 D(6,5,7,12) -176.8888 estimate D2E/DX2 ! ! D19 D(5,7,12,9) -30.0859 estimate D2E/DX2 ! ! D20 D(5,7,12,13) -153.2285 estimate D2E/DX2 ! ! D21 D(5,7,12,14) 90.8341 estimate D2E/DX2 ! ! D22 D(8,7,12,9) 153.8572 estimate D2E/DX2 ! ! D23 D(8,7,12,13) 30.7146 estimate D2E/DX2 ! ! D24 D(8,7,12,14) -85.2228 estimate D2E/DX2 ! ! D25 D(1,9,12,7) 42.2172 estimate D2E/DX2 ! ! D26 D(1,9,12,13) 165.8784 estimate D2E/DX2 ! ! D27 D(1,9,12,14) -78.0634 estimate D2E/DX2 ! ! D28 D(10,9,12,7) -78.0634 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 45.5979 estimate D2E/DX2 ! ! D30 D(10,9,12,14) 161.6561 estimate D2E/DX2 ! ! D31 D(11,9,12,7) 165.8784 estimate D2E/DX2 ! ! D32 D(11,9,12,13) -70.4604 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 45.5979 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 0.113666 -1.425043 0.064320 2 1 0 0.115702 -2.506221 0.184940 3 6 0 1.260197 -0.726163 0.104182 4 1 0 2.210897 -1.227152 0.272705 5 6 0 1.260195 0.726166 -0.104181 6 1 0 2.210894 1.227159 -0.272705 7 6 0 0.113662 1.425044 -0.064321 8 1 0 0.115695 2.506222 -0.184941 9 6 0 -1.195263 -0.731483 -0.239955 10 1 0 -1.361060 -0.762017 -1.330652 11 1 0 -2.037107 -1.272156 0.208375 12 6 0 -1.195265 0.731479 0.239955 13 1 0 -2.037111 1.272151 -0.208374 14 1 0 -1.361061 0.762013 1.330652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087887 0.000000 3 C 1.343337 2.117781 0.000000 4 H 2.116829 2.456331 1.087759 0.000000 5 C 2.443486 3.441189 1.467200 2.204842 0.000000 6 H 3.397959 4.305507 2.204844 2.514183 1.087761 7 C 2.852989 3.939160 2.443487 3.397959 1.343338 8 H 3.939160 5.026072 3.441190 4.305507 2.117782 9 C 1.512251 2.246967 2.479464 3.480005 2.858750 10 H 2.135502 2.742279 2.988482 3.942839 3.254212 11 H 2.161007 2.481542 3.343827 4.248729 3.868227 12 C 2.528781 3.493474 2.858749 3.929281 2.479464 13 H 3.460500 4.366394 3.868228 4.952123 3.343828 14 H 2.926026 3.764949 3.254211 4.223140 2.988480 6 7 8 9 10 6 H 0.000000 7 C 2.116829 0.000000 8 H 2.456331 1.087887 0.000000 9 C 3.929282 2.528782 3.493476 0.000000 10 H 4.223142 2.926027 3.764950 1.103649 0.000000 11 H 4.952123 3.460500 4.366394 1.096371 1.756669 12 C 3.480005 1.512252 2.246968 1.539666 2.173666 13 H 4.248730 2.161007 2.481543 2.173535 2.419585 14 H 3.942839 2.135502 2.742279 2.173666 3.066791 11 12 13 14 11 H 0.000000 12 C 2.173534 0.000000 13 H 2.578212 1.096371 0.000000 14 H 2.419584 1.103649 1.756669 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 0.113660 -1.425043 0.064320 2 1 0 0.115691 -2.506221 0.184940 3 6 0 1.260194 -0.726168 0.104182 4 1 0 2.210892 -1.227161 0.272705 5 6 0 1.260198 0.726161 -0.104181 6 1 0 2.210899 1.227150 -0.272705 7 6 0 0.113668 1.425044 -0.064321 8 1 0 0.115705 2.506222 -0.184941 9 6 0 -1.195266 -0.731478 -0.239955 10 1 0 -1.361063 -0.762011 -1.330652 11 1 0 -2.037112 -1.272147 0.208375 12 6 0 -1.195262 0.731484 0.239955 13 1 0 -2.037106 1.272160 -0.208374 14 1 0 -1.361058 0.762019 1.330652 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547725 5.0411558 2.6739999 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.214786269187 -2.692941855817 0.121547184867 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 0.214786269187 -2.692941855817 0.121547184867 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 0.214786269187 -2.692941855817 0.121547184867 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.214786269187 -2.692941855817 0.121547184867 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.218625179451 -4.736072192842 0.349485951016 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 0.218625179451 -4.736072192842 0.349485951016 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 2.381421403116 -1.372259146372 0.196875447976 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 2.381421403116 -1.372259146372 0.196875447976 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 2.381421403116 -1.372259146372 0.196875447976 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 2.381421403116 -1.372259146372 0.196875447976 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 4.177980065533 -2.318998689597 0.515337765069 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 4.177980065533 -2.318998689597 0.515337765069 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 2.381429138485 1.372244918467 -0.196873558250 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 2.381429138485 1.372244918467 -0.196873558250 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 2.381429138485 1.372244918467 -0.196873558250 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 2.381429138485 1.372244918467 -0.196873558250 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 4.177993855411 2.318976945314 -0.515337765069 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 4.177993855411 2.318976945314 -0.515337765069 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 0.214801307257 2.692942029065 -0.121549074593 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 0.214801307257 2.692942029065 -0.121549074593 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 0.214801307257 2.692942029065 -0.121549074593 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 0.214801307257 2.692942029065 -0.121549074593 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 0.218651692628 4.736072333830 -0.349487840742 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 0.218651692628 4.736072333830 -0.349487840742 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -2.258725569278 -1.382293021233 -0.453449234217 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -2.258725569278 -1.382293021233 -0.453449234217 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -2.258725569278 -1.382293021233 -0.453449234217 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -2.258725569278 -1.382293021233 -0.453449234217 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -2.572036735019 -1.439992604449 -2.514567858177 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -2.572036735019 -1.439992604449 -2.514567858177 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -3.849584462614 -2.404010244092 0.393771682940 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -3.849584462614 -2.404010244092 0.393771682940 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -2.258717749605 1.382304501577 0.453449234217 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 -2.258717749605 1.382304501577 0.453449234217 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 -2.258717749605 1.382304501577 0.453449234217 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -2.258717749605 1.382304501577 0.453449234217 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.849571848927 2.404033183881 -0.393769793214 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.849571848927 2.404033183881 -0.393769793214 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.572026541441 1.440006713835 2.514567858177 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.572026541441 1.440006713835 2.514567858177 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609526050 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= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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=17066706. 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) = -233.418911872 A.U. after 12 cycles NFock= 12 Conv=0.35D-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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.02271 0.02480 0.68953 0.69692 -0.11407 2 2S 0.00084 0.00113 0.03430 0.03467 -0.00615 3 2PX 0.00013 0.00007 -0.00007 -0.00010 -0.00020 4 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 5 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 6 3S 0.00313 0.00423 -0.01045 -0.01077 0.00523 7 3PX -0.00192 -0.00161 -0.00001 0.00002 0.00117 8 3PY 0.00130 0.00170 -0.00187 -0.00163 0.00153 9 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 10 4XX -0.00050 -0.00047 -0.00635 -0.00649 0.00087 11 4YY -0.00030 -0.00034 -0.00644 -0.00650 0.00094 12 4ZZ -0.00041 -0.00031 -0.00662 -0.00668 0.00096 13 4XY 0.00007 0.00012 0.00011 0.00008 -0.00001 14 4XZ -0.00003 -0.00006 0.00001 0.00003 -0.00002 15 4YZ 0.00005 -0.00004 -0.00001 -0.00002 -0.00001 16 2 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 17 2S 0.00037 0.00020 0.00095 0.00110 0.00008 18 3 C 1S 0.00112 0.00184 0.11333 0.10196 0.69252 19 2S -0.00011 0.00020 0.00514 0.00472 0.03441 20 2PX 0.00011 -0.00001 0.00022 0.00023 -0.00009 21 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 22 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 23 3S 0.00037 -0.00226 0.00253 0.00300 -0.00822 24 3PX -0.00016 0.00101 -0.00164 -0.00203 0.00130 25 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 26 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 27 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 28 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00679 29 4ZZ -0.00011 0.00004 -0.00123 -0.00108 -0.00677 30 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 31 4XZ 0.00001 0.00003 0.00000 0.00001 0.00004 32 4YZ -0.00001 -0.00002 0.00001 0.00001 0.00003 33 4 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 34 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 35 5 C 1S 0.00112 -0.00184 0.11414 -0.10105 0.69271 36 2S -0.00011 -0.00020 0.00518 -0.00468 0.03442 37 2PX 0.00011 0.00001 0.00022 -0.00023 -0.00009 38 2PY 0.00001 0.00005 -0.00003 0.00019 0.00008 39 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 40 3S 0.00037 0.00226 0.00255 -0.00298 -0.00823 41 3PX -0.00016 -0.00101 -0.00166 0.00202 0.00131 42 3PY 0.00034 -0.00138 0.00028 -0.00033 -0.00074 43 3PZ -0.00002 0.00014 0.00023 -0.00017 -0.00014 44 4XX 0.00000 -0.00005 -0.00124 0.00113 -0.00652 45 4YY 0.00001 0.00000 -0.00129 0.00113 -0.00680 46 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 47 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 48 4XZ -0.00001 0.00003 0.00000 0.00001 -0.00004 49 4YZ -0.00001 0.00002 0.00001 -0.00001 0.00003 50 6 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 51 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 52 7 C 1S 0.02271 -0.02480 0.69510 -0.69137 -0.11410 53 2S 0.00084 -0.00113 0.03458 -0.03440 -0.00615 54 2PX 0.00013 -0.00007 -0.00008 0.00010 -0.00020 55 2PY 0.00013 0.00001 -0.00011 0.00010 0.00021 56 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 57 3S 0.00313 -0.00423 -0.01054 0.01068 0.00524 58 3PX -0.00192 0.00161 -0.00001 -0.00002 0.00117 59 3PY -0.00130 0.00170 0.00188 -0.00162 -0.00154 60 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 61 4XX -0.00050 0.00047 -0.00641 0.00644 0.00087 62 4YY -0.00030 0.00034 -0.00649 0.00645 0.00094 63 4ZZ -0.00041 0.00031 -0.00667 0.00663 0.00096 64 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 65 4XZ 0.00003 -0.00006 -0.00001 0.00003 0.00002 66 4YZ 0.00005 0.00004 -0.00001 0.00002 -0.00001 67 8 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 68 2S 0.00037 -0.00020 0.00096 -0.00109 0.00008 69 9 C 1S 0.70171 0.70187 -0.02270 -0.02503 0.00257 70 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 71 2PX 0.00008 0.00004 -0.00019 -0.00010 -0.00006 72 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 73 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 74 3S -0.01091 -0.01836 0.00279 0.00303 -0.00067 75 3PX -0.00104 -0.00116 0.00163 0.00117 -0.00021 76 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 77 3PZ 0.00020 -0.00101 -0.00015 0.00065 -0.00015 78 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 79 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 80 4ZZ -0.00634 -0.00616 0.00012 0.00021 -0.00004 81 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 82 4XZ -0.00003 -0.00006 -0.00006 -0.00004 0.00003 83 4YZ -0.00012 0.00003 0.00006 0.00002 -0.00002 84 10 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 85 2S 0.00211 0.00196 0.00014 0.00040 -0.00006 86 11 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 87 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 88 12 C 1S 0.70176 -0.70181 -0.02290 0.02484 0.00257 89 2S 0.03531 -0.03572 -0.00138 0.00124 0.00008 90 2PX 0.00008 -0.00004 -0.00019 0.00010 -0.00006 91 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 92 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 93 3S -0.01091 0.01836 0.00281 -0.00301 -0.00067 94 3PX -0.00104 0.00116 0.00164 -0.00116 -0.00021 95 3PY -0.00112 -0.00207 0.00004 -0.00056 -0.00004 96 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 97 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 98 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 99 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 100 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 101 4XZ 0.00003 -0.00006 0.00006 -0.00004 -0.00003 102 4YZ -0.00012 -0.00003 0.00006 -0.00002 -0.00002 103 13 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 104 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 105 14 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 106 2S 0.00211 -0.00196 0.00015 -0.00039 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S -0.10187 -0.09271 0.01520 0.12679 0.01449 2 2S -0.00550 0.17663 -0.02994 -0.24688 -0.02807 3 2PX -0.00015 0.01119 -0.10978 -0.02206 -0.16967 4 2PY -0.00014 0.05461 -0.01063 -0.02039 -0.00572 5 2PZ -0.00001 -0.00629 -0.01062 0.00578 -0.03167 6 3S 0.00799 0.11312 -0.02380 -0.19779 -0.04087 7 3PX 0.00095 -0.00119 -0.01982 0.00003 -0.04194 8 3PY 0.00296 0.00356 -0.00227 0.00034 -0.00748 9 3PZ -0.00020 -0.00043 -0.00185 0.00085 -0.00809 10 4XX 0.00065 0.00303 0.00194 -0.00255 0.00213 11 4YY 0.00076 0.00222 -0.00019 -0.00092 -0.00025 12 4ZZ 0.00087 -0.00972 0.00191 0.01192 0.00209 13 4XY -0.00005 0.00075 -0.00968 -0.00131 -0.00816 14 4XZ -0.00003 0.00183 0.00154 -0.00233 0.00231 15 4YZ 0.00001 -0.00156 -0.00077 0.00205 -0.00182 16 2 H 1S 0.00006 0.03672 -0.00651 -0.07585 -0.00979 17 2S 0.00021 0.00377 -0.00150 -0.01736 -0.00454 18 3 C 1S 0.69486 -0.09472 0.10589 0.07315 0.07804 19 2S 0.03505 0.18077 -0.20690 -0.14545 -0.15889 20 2PX -0.00018 -0.05350 -0.00091 0.06342 0.00987 21 2PY 0.00030 0.02014 -0.03760 0.08558 0.09619 22 2PZ -0.00005 -0.00799 0.00638 -0.00081 -0.01615 23 3S -0.01718 0.11809 -0.15158 -0.09248 -0.11541 24 3PX 0.00370 -0.00463 -0.00865 -0.01138 -0.02713 25 3PY -0.00300 0.00393 -0.00713 0.02163 0.03018 26 3PZ 0.00070 -0.00060 0.00036 -0.00231 -0.00820 27 4XX -0.00624 0.00269 0.00132 -0.00646 -0.00334 28 4YY -0.00607 0.00294 -0.00518 0.00708 0.00683 29 4ZZ -0.00651 -0.01015 0.01031 0.00654 0.00636 30 4XY 0.00015 0.00048 0.00095 -0.00506 0.00048 31 4XZ -0.00001 0.00140 -0.00130 -0.00131 -0.00073 32 4YZ -0.00008 -0.00181 0.00267 -0.00033 -0.00010 33 4 H 1S -0.00029 0.03726 -0.06327 -0.04174 -0.07658 34 2S 0.00046 0.00411 -0.01426 -0.00204 -0.02253 35 5 C 1S -0.69466 -0.09472 0.10588 -0.07316 -0.07804 36 2S -0.03504 0.18077 -0.20690 0.14546 0.15889 37 2PX 0.00018 -0.05350 -0.00091 -0.06342 -0.00987 38 2PY 0.00030 -0.02014 0.03760 0.08558 0.09619 39 2PZ -0.00005 0.00799 -0.00638 -0.00081 -0.01615 40 3S 0.01717 0.11809 -0.15157 0.09249 0.11541 41 3PX -0.00370 -0.00463 -0.00865 0.01138 0.02713 42 3PY -0.00300 -0.00393 0.00713 0.02163 0.03018 43 3PZ 0.00070 0.00060 -0.00036 -0.00231 -0.00820 44 4XX 0.00623 0.00269 0.00132 0.00646 0.00334 45 4YY 0.00607 0.00294 -0.00518 -0.00708 -0.00683 46 4ZZ 0.00651 -0.01015 0.01031 -0.00654 -0.00636 47 4XY 0.00015 -0.00048 -0.00095 -0.00506 0.00048 48 4XZ -0.00001 -0.00140 0.00130 -0.00131 -0.00073 49 4YZ 0.00008 -0.00181 0.00267 0.00033 0.00010 50 6 H 1S 0.00029 0.03726 -0.06327 0.04174 0.07658 51 2S -0.00046 0.00411 -0.01426 0.00204 0.02253 52 7 C 1S 0.10184 -0.09271 0.01519 -0.12679 -0.01449 53 2S 0.00550 0.17663 -0.02992 0.24689 0.02807 54 2PX 0.00014 0.01119 -0.10978 0.02207 0.16967 55 2PY -0.00014 -0.05461 0.01063 -0.02039 -0.00572 56 2PZ -0.00001 0.00629 0.01062 0.00578 -0.03167 57 3S -0.00799 0.11312 -0.02379 0.19779 0.04087 58 3PX -0.00095 -0.00119 -0.01982 -0.00003 0.04194 59 3PY 0.00296 -0.00356 0.00227 0.00034 -0.00748 60 3PZ -0.00020 0.00043 0.00185 0.00085 -0.00809 61 4XX -0.00065 0.00303 0.00195 0.00255 -0.00213 62 4YY -0.00076 0.00222 -0.00019 0.00092 0.00025 63 4ZZ -0.00087 -0.00972 0.00191 -0.01192 -0.00209 64 4XY -0.00005 -0.00075 0.00968 -0.00131 -0.00816 65 4XZ -0.00003 -0.00183 -0.00154 -0.00233 0.00231 66 4YZ -0.00001 -0.00156 -0.00077 -0.00205 0.00182 67 8 H 1S -0.00006 0.03672 -0.00650 0.07585 0.00979 68 2S -0.00021 0.00377 -0.00150 0.01736 0.00454 69 9 C 1S 0.00186 -0.08894 -0.11096 0.06273 -0.10245 70 2S 0.00027 0.16568 0.21506 -0.12107 0.20646 71 2PX -0.00004 0.03693 -0.02490 -0.04252 -0.01910 72 2PY 0.00000 0.01987 0.04045 0.06396 -0.09801 73 2PZ 0.00001 0.01382 0.01052 -0.00032 -0.04015 74 3S -0.00313 0.13095 0.18364 -0.10491 0.20506 75 3PX -0.00096 0.00843 -0.01144 -0.00690 -0.00975 76 3PY -0.00038 0.00474 0.00567 0.01380 -0.03514 77 3PZ -0.00051 -0.00131 0.00141 0.00217 -0.01682 78 4XX 0.00009 0.00171 -0.00510 -0.00599 0.00011 79 4YY 0.00005 0.00109 0.00325 0.00634 -0.01019 80 4ZZ 0.00003 -0.00287 0.00019 0.00083 0.00339 81 4XY 0.00000 -0.00029 0.00218 0.00385 0.00312 82 4XZ -0.00002 0.00126 -0.00145 -0.00135 -0.00163 83 4YZ -0.00004 0.00109 0.00195 0.00305 -0.00532 84 10 H 1S 0.00009 0.04333 0.06717 -0.03748 0.09614 85 2S -0.00010 0.00153 0.01503 -0.00566 0.03500 86 11 H 1S 0.00007 0.04002 0.07234 -0.03993 0.09785 87 2S 0.00016 0.00579 0.01531 -0.00892 0.03809 88 12 C 1S -0.00186 -0.08894 -0.11096 -0.06272 0.10245 89 2S -0.00027 0.16567 0.21507 0.12106 -0.20646 90 2PX 0.00004 0.03693 -0.02489 0.04252 0.01910 91 2PY 0.00000 -0.01987 -0.04045 0.06396 -0.09801 92 2PZ 0.00001 -0.01382 -0.01052 -0.00032 -0.04015 93 3S 0.00313 0.13095 0.18364 0.10490 -0.20506 94 3PX 0.00096 0.00843 -0.01144 0.00690 0.00975 95 3PY -0.00038 -0.00474 -0.00567 0.01380 -0.03514 96 3PZ -0.00051 0.00131 -0.00140 0.00217 -0.01682 97 4XX -0.00009 0.00171 -0.00510 0.00599 -0.00011 98 4YY -0.00005 0.00109 0.00325 -0.00634 0.01019 99 4ZZ -0.00003 -0.00287 0.00019 -0.00083 -0.00339 100 4XY 0.00000 0.00029 -0.00218 0.00385 0.00312 101 4XZ -0.00002 -0.00126 0.00145 -0.00135 -0.00163 102 4YZ 0.00004 0.00109 0.00195 -0.00305 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0.12670 -0.60749 11 4YY -0.20388 -0.40999 0.35478 0.05607 0.49057 12 4ZZ 0.36962 -0.37157 -0.02402 -0.08759 0.19476 13 4XY -0.02914 0.36437 0.71637 0.67277 0.03182 14 4XZ -0.01007 -0.02198 -0.13996 -0.04594 -0.16766 15 4YZ 0.12062 0.02324 -0.00454 0.10219 -0.02277 16 2 H 1S 0.14758 0.19990 -0.17535 -0.03479 -0.22476 17 2S -0.24600 -0.02000 0.08335 -0.02742 -0.03529 18 3 C 1S -0.04302 0.02456 0.02477 -0.00566 -0.06885 19 2S -0.17457 -0.14720 -0.12654 -0.13323 0.12439 20 2PX -0.12398 0.37527 0.23975 0.30254 -0.09641 21 2PY -0.13870 0.31755 0.01362 0.35998 0.04083 22 2PZ -0.01317 -0.00275 0.03286 -0.01329 -0.02556 23 3S 2.09029 -0.94235 -1.05511 0.01379 2.08178 24 3PX -1.34353 0.45168 0.44032 0.82547 -0.83756 25 3PY 0.04520 0.18409 0.47833 1.51781 0.76032 26 3PZ -0.14127 0.05021 0.03188 -0.18300 -0.17172 27 4XX 0.43870 -0.12546 -0.52426 -0.62322 -0.35854 28 4YY -0.17997 -0.18100 0.26213 0.51648 0.48601 29 4ZZ -0.31661 0.24978 0.17406 0.05167 -0.32931 30 4XY 0.20399 -0.44653 -0.15822 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0.02818 -0.29325 51 2S -0.27401 -0.03583 -0.10992 -0.01451 -0.08908 52 7 C 1S -0.05540 -0.04867 0.01040 0.00075 -0.04235 53 2S -0.03658 0.17422 0.02885 -0.20469 0.07118 54 2PX 0.14508 0.26493 0.33604 -0.40732 0.19730 55 2PY -0.19885 -0.19957 -0.07904 0.19572 -0.08635 56 2PZ 0.01228 0.01304 -0.02647 0.02101 -0.00513 57 3S 2.47000 1.09079 0.24734 -0.62009 1.60216 58 3PX 0.07867 0.46491 1.06728 -1.32640 -0.20357 59 3PY -0.93128 -0.43686 -0.04526 -0.01371 -0.79285 60 3PZ 0.17283 0.04091 -0.09425 0.26720 0.12217 61 4XX 0.20735 0.69291 -0.20753 -0.12669 0.60749 62 4YY 0.20386 -0.40999 0.35479 -0.05608 -0.49057 63 4ZZ -0.36963 -0.37156 -0.02402 0.08759 -0.19476 64 4XY -0.02915 -0.36438 -0.71636 0.67277 0.03181 65 4XZ -0.01007 0.02198 0.13996 -0.04594 -0.16765 66 4YZ -0.12062 0.02325 -0.00454 -0.10218 0.02277 67 8 H 1S -0.14757 0.19990 -0.17535 0.03479 0.22476 68 2S 0.24600 -0.02001 0.08335 0.02742 0.03529 69 9 C 1S 0.02142 0.01296 -0.04021 -0.00247 -0.04093 70 2S -0.13741 -0.05118 0.06130 0.00528 -0.03379 71 2PX 0.10113 -0.07693 0.18149 0.12325 0.11875 72 2PY -0.24723 0.08381 -0.09268 -0.14704 -0.06040 73 2PZ -0.05278 -0.02015 0.04129 -0.00252 0.03274 74 3S 0.26338 -0.13123 0.78768 0.30383 1.33060 75 3PX 0.54944 -0.08246 0.40511 0.48231 0.35062 76 3PY -0.71772 -0.08262 -0.28726 -0.69067 -0.00569 77 3PZ -0.03618 0.11134 0.15987 -0.06733 0.17216 78 4XX 0.56401 0.12124 0.18337 0.33502 -0.04200 79 4YY -0.60425 -0.17986 -0.07472 -0.32339 0.06792 80 4ZZ 0.13352 0.13025 -0.18106 -0.00177 -0.12511 81 4XY -0.09433 0.18077 -0.34377 -0.14870 -0.35470 82 4XZ 0.09999 -0.11252 0.20294 0.08920 0.04021 83 4YZ -0.35711 0.17956 -0.05322 -0.18034 -0.00546 84 10 H 1S -0.06626 -0.01483 0.01268 -0.03113 -0.01736 85 2S 0.02651 0.05399 0.02064 -0.00312 -0.02254 86 11 H 1S -0.10333 -0.08783 0.07748 -0.01833 0.04307 87 2S -0.03958 0.02027 0.02455 0.00970 -0.14329 88 12 C 1S -0.02142 0.01296 -0.04021 0.00247 0.04093 89 2S 0.13741 -0.05118 0.06129 -0.00528 0.03379 90 2PX -0.10114 -0.07693 0.18149 -0.12325 -0.11875 91 2PY -0.24723 -0.08380 0.09268 -0.14703 -0.06040 92 2PZ -0.05278 0.02015 -0.04129 -0.00252 0.03274 93 3S -0.26339 -0.13123 0.78770 -0.30382 -1.33060 94 3PX -0.54945 -0.08243 0.40511 -0.48231 -0.35062 95 3PY -0.71772 0.08265 0.28725 -0.69067 -0.00569 96 3PZ -0.03618 -0.11133 -0.15988 -0.06733 0.17217 97 4XX -0.56400 0.12126 0.18337 -0.33502 0.04200 98 4YY 0.60425 -0.17988 -0.07472 0.32339 -0.06792 99 4ZZ -0.13352 0.13025 -0.18106 0.00177 0.12511 100 4XY -0.09433 -0.18076 0.34377 -0.14869 -0.35469 101 4XZ 0.10000 0.11251 -0.20294 0.08920 0.04021 102 4YZ 0.35711 0.17955 -0.05322 0.18034 0.00546 103 13 H 1S 0.10332 -0.08784 0.07748 0.01833 -0.04307 104 2S 0.03958 0.02027 0.02455 -0.00970 0.14330 105 14 H 1S 0.06626 -0.01483 0.01268 0.03113 0.01736 106 2S -0.02651 0.05399 0.02063 0.00312 0.02254 101 102 103 104 105 V V V V V Eigenvalues -- 4.09921 4.16097 4.17207 4.37330 4.38662 1 1 C 1S -0.15423 0.29764 -0.15022 -0.26763 -0.04993 2 2S 1.08275 -1.85280 0.85752 1.52954 0.18193 3 2PX 0.09429 -0.00880 -0.16063 -0.03694 -0.17079 4 2PY 0.06784 0.04938 -0.06607 -0.14315 -0.07328 5 2PZ -0.00089 -0.01148 -0.00393 0.01663 -0.01551 6 3S 0.22230 -0.87025 0.68220 1.81964 0.47886 7 3PX -0.00211 -0.00410 0.24112 -0.06700 0.25750 8 3PY -0.02901 -0.03267 0.14487 0.44801 0.17133 9 3PZ -0.01189 0.00614 -0.02046 -0.08175 0.02369 10 4XX -0.52891 1.15413 -0.59310 -1.26208 -0.25501 11 4YY -0.60130 1.15795 -0.61157 -1.03246 -0.19081 12 4ZZ -0.59618 1.15499 -0.55077 -1.00191 -0.15760 13 4XY 0.04328 0.03134 -0.15124 -0.00858 -0.14817 14 4XZ 0.00964 0.00203 0.02212 -0.02881 0.01503 15 4YZ -0.00280 -0.00713 -0.03446 0.01930 0.00297 16 2 H 1S 0.07922 -0.12058 0.07728 0.08244 0.02683 17 2S -0.12292 0.22120 -0.09179 -0.12081 -0.00691 18 3 C 1S -0.27963 0.13919 0.17575 0.08569 0.24333 19 2S 1.84343 -0.90977 -0.92896 -0.44109 -1.43541 20 2PX -0.00396 0.10345 -0.15546 -0.14678 -0.11659 21 2PY 0.04557 0.14528 -0.06797 -0.10166 0.06251 22 2PZ -0.00596 -0.00226 -0.00575 -0.00666 -0.03071 23 3S 0.62374 -0.40994 -0.88282 -0.77980 -1.70169 24 3PX 0.03368 0.00592 0.25715 0.25136 0.31455 25 3PY -0.02298 -0.16194 0.04601 0.03369 -0.16259 26 3PZ 0.00461 0.00351 0.04075 0.03647 0.05839 27 4XX -1.12497 0.42554 0.75035 0.44642 1.00282 28 4YY -0.99224 0.60425 0.59778 0.35785 1.16254 29 4ZZ -1.08017 0.55319 0.67230 0.29697 0.90420 30 4XY 0.00402 -0.05636 0.08099 0.12157 0.10933 31 4XZ -0.00990 0.00127 0.00351 0.01644 -0.01258 32 4YZ -0.02032 -0.02239 0.02345 0.01155 -0.02996 33 4 H 1S 0.12890 -0.05295 -0.06415 -0.03156 -0.06773 34 2S -0.24046 0.07153 0.06757 0.04230 0.14236 35 5 C 1S -0.27963 -0.13919 0.17575 0.08568 -0.24333 36 2S 1.84344 0.90975 -0.92898 -0.44107 1.43541 37 2PX -0.00396 -0.10345 -0.15546 -0.14678 0.11659 38 2PY -0.04557 0.14528 0.06797 0.10166 0.06251 39 2PZ 0.00596 -0.00226 0.00575 0.00666 -0.03071 40 3S 0.62374 0.40993 -0.88282 -0.77978 1.70170 41 3PX 0.03368 -0.00591 0.25715 0.25135 -0.31456 42 3PY 0.02298 -0.16195 -0.04601 -0.03369 -0.16259 43 3PZ -0.00461 0.00351 -0.04075 -0.03647 0.05839 44 4XX -1.12497 -0.42553 0.75035 0.44641 -1.00283 45 4YY -0.99224 -0.60424 0.59779 0.35784 -1.16254 46 4ZZ -1.08017 -0.55318 0.67230 0.29696 -0.90421 47 4XY -0.00402 -0.05636 -0.08099 -0.12157 0.10933 48 4XZ 0.00990 0.00127 -0.00351 -0.01644 -0.01258 49 4YZ -0.02032 0.02239 0.02345 0.01155 0.02996 50 6 H 1S 0.12890 0.05295 -0.06415 -0.03156 0.06773 51 2S -0.24046 -0.07153 0.06757 0.04230 -0.14236 52 7 C 1S -0.15424 -0.29764 -0.15022 -0.26763 0.04993 53 2S 1.08276 1.85280 0.85750 1.52954 -0.18196 54 2PX 0.09429 0.00880 -0.16063 -0.03694 0.17079 55 2PY -0.06784 0.04938 0.06607 0.14314 -0.07328 56 2PZ 0.00089 -0.01148 0.00393 -0.01663 -0.01551 57 3S 0.22231 0.87026 0.68219 1.81963 -0.47889 58 3PX -0.00211 0.00410 0.24112 -0.06700 -0.25750 59 3PY 0.02901 -0.03267 -0.14487 -0.44801 0.17134 60 3PZ 0.01189 0.00615 0.02046 0.08175 0.02369 61 4XX -0.52891 -1.15413 -0.59308 -1.26208 0.25503 62 4YY -0.60131 -1.15796 -0.61156 -1.03246 0.19083 63 4ZZ -0.59618 -1.15499 -0.55076 -1.00191 0.15762 64 4XY -0.04328 0.03134 0.15124 0.00858 -0.14817 65 4XZ -0.00964 0.00203 -0.02212 0.02881 0.01503 66 4YZ -0.00280 0.00713 -0.03446 0.01930 -0.00297 67 8 H 1S 0.07922 0.12058 0.07728 0.08244 -0.02683 68 2S -0.12292 -0.22120 -0.09178 -0.12081 0.00691 69 9 C 1S -0.09182 0.10198 -0.27309 0.21538 -0.24995 70 2S 0.56275 -0.45018 1.48976 -1.14851 1.36346 71 2PX 0.04827 -0.04792 -0.01424 0.08877 -0.02109 72 2PY 0.00805 0.06553 0.01956 -0.02438 -0.06179 73 2PZ 0.00275 -0.02216 0.01154 0.00910 -0.02084 74 3S 0.30116 -0.59237 1.05837 -1.36808 1.65953 75 3PX -0.09426 0.02885 -0.00747 -0.27254 -0.00208 76 3PY -0.08626 -0.16052 -0.09274 0.05034 0.12195 77 3PZ 0.07184 0.04362 -0.03896 0.06535 0.01082 78 4XX -0.31970 0.24234 -1.00337 0.93026 -0.91210 79 4YY -0.31004 0.37257 -0.91112 0.77929 -1.07319 80 4ZZ -0.35848 0.38353 -1.05724 0.78602 -0.94061 81 4XY -0.04584 0.07324 -0.03003 -0.10513 0.00160 82 4XZ 0.01899 -0.03493 0.02542 0.04737 0.00440 83 4YZ 0.00736 0.03446 0.03374 -0.07517 -0.06835 84 10 H 1S 0.06571 -0.01927 0.09783 0.00334 0.02178 85 2S -0.09994 0.17780 -0.32740 0.21302 -0.29341 86 11 H 1S 0.02288 -0.02419 0.08231 -0.04595 0.02847 87 2S -0.15973 0.08200 -0.26727 0.14748 -0.26726 88 12 C 1S -0.09182 -0.10198 -0.27309 0.21538 0.24994 89 2S 0.56275 0.45019 1.48976 -1.14853 -1.36344 90 2PX 0.04827 0.04791 -0.01424 0.08877 0.02109 91 2PY -0.00805 0.06553 -0.01956 0.02438 -0.06179 92 2PZ -0.00275 -0.02216 -0.01154 -0.00910 -0.02084 93 3S 0.30116 0.59238 1.05837 -1.36811 -1.65951 94 3PX -0.09426 -0.02885 -0.00747 -0.27254 0.00209 95 3PY 0.08626 -0.16052 0.09274 -0.05034 0.12195 96 3PZ -0.07184 0.04363 0.03896 -0.06535 0.01082 97 4XX -0.31970 -0.24234 -1.00337 0.93027 0.91208 98 4YY -0.31004 -0.37258 -0.91112 0.77931 1.07318 99 4ZZ -0.35849 -0.38354 -1.05723 0.78603 0.94060 100 4XY 0.04584 0.07324 0.03003 0.10513 0.00160 101 4XZ -0.01899 -0.03493 -0.02542 -0.04737 0.00440 102 4YZ 0.00736 -0.03446 0.03374 -0.07517 0.06835 103 13 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0.00000 97 4XX 0.00000 0.00000 -0.00046 0.00000 0.00000 98 4YY 0.00000 0.00000 -0.00295 0.00000 0.00000 99 4ZZ 0.00000 0.00000 -0.00026 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.02347 0.01731 0.03186 0.03594 0.01430 104 2S 0.01576 0.01169 0.00795 0.03430 0.01458 105 14 H 1S 0.00003 0.09365 0.03058 0.00176 0.00007 106 2S 0.00002 0.06135 0.00317 0.00127 0.00006 96 97 98 99 100 96 3PZ 0.08499 97 4XX 0.00000 0.00125 98 4YY 0.00000 -0.00002 0.00120 99 4ZZ 0.00000 -0.00020 -0.00020 0.00192 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00130 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00988 0.00210 -0.00046 -0.00071 0.00263 104 2S 0.01045 0.00285 -0.00039 -0.00171 0.00056 105 14 H 1S 0.06164 -0.00095 -0.00097 0.00747 0.00000 106 2S 0.06228 -0.00265 -0.00250 0.00708 0.00000 101 102 103 104 105 101 4XZ 0.00072 102 4YZ 0.00000 0.00058 103 13 H 1S 0.00158 0.00071 0.21525 104 2S 0.00035 0.00015 0.11367 0.15703 105 14 H 1S 0.00037 0.00002 -0.00046 -0.00741 0.21337 106 2S 0.00012 0.00001 -0.00766 -0.02222 0.11382 106 106 2S 0.16548 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70786 3 2PX 0.74277 4 2PY 0.73833 5 2PZ 0.56638 6 3S 0.53291 7 3PX 0.18346 8 3PY 0.23508 9 3PZ 0.41582 10 4XX 0.00014 11 4YY 0.01411 12 4ZZ -0.02353 13 4XY 0.00951 14 4XZ 0.00646 15 4YZ 0.00195 16 2 H 1S 0.53225 17 2S 0.34174 18 3 C 1S 1.99184 19 2S 0.70864 20 2PX 0.75978 21 2PY 0.73306 22 2PZ 0.57774 23 3S 0.50231 24 3PX 0.20188 25 3PY 0.20061 26 3PZ 0.43060 27 4XX 0.01005 28 4YY 0.00173 29 4ZZ -0.02346 30 4XY 0.01195 31 4XZ 0.00384 32 4YZ 0.00534 33 4 H 1S 0.53343 34 2S 0.34384 35 5 C 1S 1.99184 36 2S 0.70864 37 2PX 0.75978 38 2PY 0.73306 39 2PZ 0.57774 40 3S 0.50231 41 3PX 0.20188 42 3PY 0.20061 43 3PZ 0.43060 44 4XX 0.01005 45 4YY 0.00173 46 4ZZ -0.02346 47 4XY 0.01195 48 4XZ 0.00384 49 4YZ 0.00534 50 6 H 1S 0.53343 51 2S 0.34384 52 7 C 1S 1.99186 53 2S 0.70786 54 2PX 0.74277 55 2PY 0.73833 56 2PZ 0.56638 57 3S 0.53291 58 3PX 0.18346 59 3PY 0.23508 60 3PZ 0.41582 61 4XX 0.00014 62 4YY 0.01411 63 4ZZ -0.02353 64 4XY 0.00951 65 4XZ 0.00646 66 4YZ 0.00195 67 8 H 1S 0.53225 68 2S 0.34174 69 9 C 1S 1.99208 70 2S 0.68029 71 2PX 0.70624 72 2PY 0.69363 73 2PZ 0.71189 74 3S 0.59795 75 3PX 0.30105 76 3PY 0.25606 77 3PZ 0.33246 78 4XX 0.00163 79 4YY -0.00285 80 4ZZ 0.00724 81 4XY 0.01051 82 4XZ 0.00561 83 4YZ 0.00492 84 10 H 1S 0.52574 85 2S 0.32476 86 11 H 1S 0.53050 87 2S 0.32998 88 12 C 1S 1.99208 89 2S 0.68029 90 2PX 0.70624 91 2PY 0.69363 92 2PZ 0.71189 93 3S 0.59795 94 3PX 0.30105 95 3PY 0.25606 96 3PZ 0.33246 97 4XX 0.00163 98 4YY -0.00285 99 4ZZ 0.00724 100 4XY 0.01051 101 4XZ 0.00561 102 4YZ 0.00492 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934232 0.361438 0.665112 -0.050021 -0.032211 0.005827 2 H 0.361438 0.600692 -0.035830 -0.008025 0.005068 -0.000167 3 C 0.665112 -0.035830 4.826546 0.361585 0.435981 -0.047882 4 H -0.050021 -0.008025 0.361585 0.614978 -0.047882 -0.005102 5 C -0.032211 0.005068 0.435981 -0.047882 4.826547 0.361585 6 H 0.005827 -0.000167 -0.047882 -0.005102 0.361585 0.614979 7 C -0.039849 0.000278 -0.032211 0.005827 0.665112 -0.050021 8 H 0.000278 0.000013 0.005068 -0.000167 -0.035830 -0.008025 9 C 0.371965 -0.051529 -0.035436 0.006482 -0.027372 -0.000093 10 H -0.041263 0.002543 -0.007369 -0.000178 0.003809 0.000007 11 H -0.029602 -0.004162 0.003142 -0.000148 0.000777 0.000009 12 C -0.028051 0.003777 -0.027372 -0.000093 -0.035436 0.006482 13 H 0.003799 -0.000140 0.000777 0.000009 0.003142 -0.000148 14 H 0.001472 0.000035 0.003809 0.000007 -0.007369 -0.000178 7 8 9 10 11 12 1 C -0.039849 0.000278 0.371965 -0.041263 -0.029602 -0.028051 2 H 0.000278 0.000013 -0.051529 0.002543 -0.004162 0.003777 3 C -0.032211 0.005068 -0.035436 -0.007369 0.003142 -0.027372 4 H 0.005827 -0.000167 0.006482 -0.000178 -0.000148 -0.000093 5 C 0.665112 -0.035830 -0.027372 0.003809 0.000777 -0.035436 6 H -0.050021 -0.008025 -0.000093 0.000007 0.000009 0.006482 7 C 4.934232 0.361438 -0.028050 0.001472 0.003799 0.371965 8 H 0.361438 0.600691 0.003777 0.000035 -0.000140 -0.051529 9 C -0.028050 0.003777 5.031065 0.359874 0.364904 0.372943 10 H 0.001472 0.000035 0.359874 0.606490 -0.037742 -0.036899 11 H 0.003799 -0.000140 0.364904 -0.037742 0.599606 -0.032908 12 C 0.371965 -0.051529 0.372943 -0.036899 -0.032908 5.031065 13 H -0.029602 -0.004162 -0.032908 -0.006978 -0.000081 0.364904 14 H -0.041263 0.002543 -0.036899 0.006698 -0.006978 0.359874 13 14 1 C 0.003799 0.001472 2 H -0.000140 0.000035 3 C 0.000777 0.003809 4 H 0.000009 0.000007 5 C 0.003142 -0.007369 6 H -0.000148 -0.000178 7 C -0.029602 -0.041263 8 H -0.004162 0.002543 9 C -0.032908 -0.036899 10 H -0.006978 0.006698 11 H -0.000081 -0.006978 12 C 0.364904 0.359874 13 H 0.599607 -0.037742 14 H -0.037742 0.606490 Mulliken charges: 1 1 C -0.123125 2 H 0.126011 3 C -0.115919 4 H 0.122730 5 C -0.115919 6 H 0.122729 7 C -0.123125 8 H 0.126011 9 C -0.298724 10 H 0.149503 11 H 0.139525 12 C -0.298724 13 H 0.139524 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002886 3 C 0.006811 5 C 0.006810 7 C 0.002886 9 C -0.009696 12 C -0.009697 Electronic spatial extent (au): = 508.2420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8887 YYYY= -295.4449 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1372 ZZZX= 0.0000 ZZZY= 1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= -3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609526050D+02 E-N=-9.769113477204D+02 KE= 2.310703014178D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480502 9 O -0.734333 1.570671 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204781 14 O -0.437429 1.017483 15 O -0.414272 1.375257 16 O -0.409562 1.201252 17 O -0.385825 1.195927 18 O -0.364717 1.090231 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275050 24 V 0.087415 1.264768 25 V 0.097600 0.948795 26 V 0.139795 0.930361 27 V 0.141214 1.058671 28 V 0.153443 0.988458 29 V 0.168560 1.270642 30 V 0.173890 1.208531 31 V 0.194521 1.184216 32 V 0.212148 1.077906 33 V 0.234541 1.426753 34 V 0.256380 1.641254 35 V 0.269877 1.467274 36 V 0.342130 1.413706 37 V 0.408895 1.816891 38 V 0.482373 1.628605 39 V 0.487835 1.517305 40 V 0.530976 1.953126 41 V 0.552171 1.763347 42 V 0.582335 1.938945 43 V 0.586189 2.105785 44 V 0.601589 2.225641 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561527 48 V 0.648331 1.998516 49 V 0.661960 2.269028 50 V 0.724547 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850221 2.671702 55 V 0.851674 2.756100 56 V 0.865269 2.638507 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654466 62 V 0.964984 2.506157 63 V 1.063317 2.192685 64 V 1.066503 2.232261 65 V 1.086373 2.133935 66 V 1.166672 2.259554 67 V 1.250755 2.325895 68 V 1.345360 2.443748 69 V 1.385947 2.442059 70 V 1.410979 2.481269 71 V 1.508578 2.637381 72 V 1.517437 2.712555 73 V 1.578981 2.734064 74 V 1.598499 2.740596 75 V 1.703700 2.741708 76 V 1.727591 3.076561 77 V 1.852888 3.098459 78 V 1.861000 3.120665 79 V 1.902087 3.181701 80 V 1.933572 3.448197 81 V 1.943596 3.337606 82 V 2.007151 3.402461 83 V 2.036411 3.319204 84 V 2.054975 3.426342 85 V 2.181406 3.483694 86 V 2.187770 3.600060 87 V 2.226552 3.577724 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383353 3.764998 91 V 2.389471 3.743272 92 V 2.520274 3.898883 93 V 2.530306 4.099591 94 V 2.559966 3.895593 95 V 2.609144 4.085040 96 V 2.679317 4.302160 97 V 2.691861 4.552065 98 V 2.744467 4.443222 99 V 2.945961 4.824675 100 V 3.174899 4.902442 101 V 4.099211 10.157296 102 V 4.160965 10.201534 103 V 4.172067 10.226328 104 V 4.373298 10.217893 105 V 4.386616 10.231129 106 V 4.602417 10.324146 Total kinetic energy from orbitals= 2.310703014178D+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 0.000017341 -0.000000557 -0.000000604 2 1 0.000001288 0.000000441 -0.000003190 3 6 -0.000008538 -0.000016373 0.000000515 4 1 0.000001696 0.000001703 -0.000001677 5 6 -0.000008354 0.000017474 -0.000000831 6 1 0.000001149 -0.000002182 0.000001857 7 6 0.000017585 -0.000000380 0.000000888 8 1 0.000001292 -0.000000500 0.000003145 9 6 -0.000018687 0.000011127 -0.000007120 10 1 0.000001341 -0.000002204 0.000004145 11 1 0.000005533 0.000000542 -0.000000991 12 6 -0.000018740 -0.000010353 0.000006827 13 1 0.000005760 -0.000000873 0.000001099 14 1 0.000001335 0.000002133 -0.000004062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018740 RMS 0.000007735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012836 RMS 0.000003317 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= 0.00000000D+00 EMin= 5.63408985D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R2 2.53854 -0.00001 0.00000 -0.00002 -0.00002 2.53852 R3 2.85774 0.00001 0.00000 0.00004 0.00004 2.85779 R4 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R5 2.77261 0.00001 0.00000 0.00002 0.00002 2.77262 R6 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R7 2.53854 -0.00001 0.00000 -0.00002 -0.00002 2.53852 R8 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R9 2.85774 0.00001 0.00000 0.00004 0.00004 2.85779 R10 2.08559 0.00000 0.00000 -0.00001 -0.00001 2.08558 R11 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R12 2.90955 0.00000 0.00000 0.00000 0.00000 2.90955 R13 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R14 2.08559 0.00000 0.00000 -0.00001 -0.00001 2.08558 A1 2.10849 0.00000 0.00000 -0.00002 -0.00002 2.10848 A2 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A3 2.10146 0.00000 0.00000 0.00002 0.00002 2.10149 A4 2.10707 0.00000 0.00000 0.00001 0.00001 2.10708 A5 2.10687 0.00000 0.00000 0.00001 0.00001 2.10688 A6 2.06906 0.00000 0.00000 -0.00002 -0.00002 2.06904 A7 2.06907 0.00000 0.00000 -0.00002 -0.00002 2.06904 A8 2.10688 0.00000 0.00000 0.00001 0.00001 2.10688 A9 2.10707 0.00000 0.00000 0.00001 0.00001 2.10708 A10 2.10850 0.00000 0.00000 -0.00002 -0.00002 2.10848 A11 2.10146 0.00000 0.00000 0.00002 0.00002 2.10149 A12 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A13 1.89250 0.00000 0.00000 -0.00002 -0.00002 1.89248 A14 1.93495 0.00000 0.00000 -0.00003 -0.00003 1.93492 A15 1.95311 0.00000 0.00000 0.00003 0.00003 1.95313 A16 1.84952 0.00000 0.00000 0.00000 0.00000 1.84952 A17 1.91169 0.00000 0.00000 0.00003 0.00003 1.91171 A18 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A19 1.95311 0.00000 0.00000 0.00003 0.00003 1.95313 A20 1.93495 0.00000 0.00000 -0.00003 -0.00003 1.93492 A21 1.89250 0.00000 0.00000 -0.00002 -0.00002 1.89248 A22 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A23 1.91169 0.00000 0.00000 0.00003 0.00003 1.91171 A24 1.84952 0.00000 0.00000 0.00000 0.00000 1.84952 D1 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01600 D2 3.10504 0.00000 0.00000 0.00002 0.00002 3.10506 D3 -3.08729 0.00000 0.00000 -0.00001 -0.00001 -3.08730 D4 0.03376 0.00000 0.00000 0.00000 0.00000 0.03376 D5 -1.48742 0.00000 0.00000 0.00013 0.00013 -1.48729 D6 0.53607 0.00000 0.00000 0.00010 0.00010 0.53617 D7 2.68532 0.00000 0.00000 0.00009 0.00009 2.68541 D8 1.58536 0.00000 0.00000 0.00014 0.00014 1.58550 D9 -2.67434 0.00000 0.00000 0.00011 0.00011 -2.67423 D10 -0.52510 0.00000 0.00000 0.00011 0.00011 -0.52499 D11 -2.92091 0.00000 0.00000 -0.00005 -0.00005 -2.92096 D12 0.24079 0.00000 0.00000 -0.00006 -0.00006 0.24073 D13 0.20058 0.00000 0.00000 -0.00004 -0.00004 0.20055 D14 -2.92091 0.00000 0.00000 -0.00005 -0.00005 -2.92096 D15 3.10504 0.00000 0.00000 0.00002 0.00002 3.10506 D16 0.03376 0.00000 0.00000 0.00000 0.00000 0.03376 D17 -0.01601 0.00000 0.00000 0.00000 0.00000 -0.01600 D18 -3.08729 0.00000 0.00000 -0.00001 -0.00001 -3.08730 D19 -0.52510 0.00000 0.00000 0.00011 0.00011 -0.52499 D20 -2.67434 0.00000 0.00000 0.00012 0.00012 -2.67423 D21 1.58535 0.00000 0.00000 0.00014 0.00014 1.58550 D22 2.68532 0.00000 0.00000 0.00009 0.00009 2.68541 D23 0.53607 0.00000 0.00000 0.00010 0.00010 0.53617 D24 -1.48742 0.00000 0.00000 0.00013 0.00013 -1.48729 D25 0.73683 0.00000 0.00000 -0.00016 -0.00016 0.73666 D26 2.89512 0.00000 0.00000 -0.00019 -0.00019 2.89494 D27 -1.36246 0.00000 0.00000 -0.00017 -0.00017 -1.36263 D28 -1.36246 0.00000 0.00000 -0.00017 -0.00017 -1.36263 D29 0.79583 0.00000 0.00000 -0.00019 -0.00019 0.79564 D30 2.82143 0.00000 0.00000 -0.00018 -0.00018 2.82125 D31 2.89512 0.00000 0.00000 -0.00019 -0.00019 2.89494 D32 -1.22977 0.00000 0.00000 -0.00021 -0.00021 -1.22998 D33 0.79583 0.00000 0.00000 -0.00019 -0.00019 0.79564 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000278 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-2.721796D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5123 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0878 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4672 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0878 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3433 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(7,12) 1.5123 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1036 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0964 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5397 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0964 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1036 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.8078 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.6676 -DE/DX = 0.0 ! ! A3 A(3,1,9) 120.405 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.7262 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.715 -DE/DX = 0.0 ! ! A6 A(4,3,5) 118.5486 -DE/DX = 0.0 ! ! A7 A(3,5,6) 118.5487 -DE/DX = 0.0 ! ! A8 A(3,5,7) 120.7151 -DE/DX = 0.0 ! ! A9 A(6,5,7) 120.7261 -DE/DX = 0.0 ! ! A10 A(5,7,8) 120.8079 -DE/DX = 0.0 ! ! A11 A(5,7,12) 120.4049 -DE/DX = 0.0 ! ! A12 A(8,7,12) 118.6677 -DE/DX = 0.0 ! ! A13 A(1,9,10) 108.4324 -DE/DX = 0.0 ! ! A14 A(1,9,11) 110.8646 -DE/DX = 0.0 ! ! A15 A(1,9,12) 111.9048 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9697 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5316 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9451 -DE/DX = 0.0 ! ! A19 A(7,12,9) 111.9048 -DE/DX = 0.0 ! ! A20 A(7,12,13) 110.8645 -DE/DX = 0.0 ! ! A21 A(7,12,14) 108.4323 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.9451 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.5317 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9697 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.9169 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 177.9059 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) -176.8888 -DE/DX = 0.0 ! ! D4 D(9,1,3,5) 1.9341 -DE/DX = 0.0 ! ! D5 D(2,1,9,10) -85.2228 -DE/DX = 0.0 ! ! D6 D(2,1,9,11) 30.7147 -DE/DX = 0.0 ! ! D7 D(2,1,9,12) 153.8572 -DE/DX = 0.0 ! ! D8 D(3,1,9,10) 90.8342 -DE/DX = 0.0 ! ! D9 D(3,1,9,11) -153.2283 -DE/DX = 0.0 ! ! D10 D(3,1,9,12) -30.0857 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -167.3555 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) 13.7963 -DE/DX = 0.0 ! ! D13 D(4,3,5,6) 11.4925 -DE/DX = 0.0 ! ! D14 D(4,3,5,7) -167.3557 -DE/DX = 0.0 ! ! D15 D(3,5,7,8) 177.9059 -DE/DX = 0.0 ! ! D16 D(3,5,7,12) 1.9342 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) -0.9171 -DE/DX = 0.0 ! ! D18 D(6,5,7,12) -176.8888 -DE/DX = 0.0 ! ! D19 D(5,7,12,9) -30.0859 -DE/DX = 0.0 ! ! D20 D(5,7,12,13) -153.2285 -DE/DX = 0.0 ! ! D21 D(5,7,12,14) 90.8341 -DE/DX = 0.0 ! ! D22 D(8,7,12,9) 153.8572 -DE/DX = 0.0 ! ! D23 D(8,7,12,13) 30.7146 -DE/DX = 0.0 ! ! D24 D(8,7,12,14) -85.2228 -DE/DX = 0.0 ! ! D25 D(1,9,12,7) 42.2172 -DE/DX = 0.0 ! ! D26 D(1,9,12,13) 165.8784 -DE/DX = 0.0 ! ! D27 D(1,9,12,14) -78.0634 -DE/DX = 0.0 ! ! D28 D(10,9,12,7) -78.0634 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 45.5979 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 161.6561 -DE/DX = 0.0 ! ! D31 D(11,9,12,7) 165.8784 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -70.4604 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 45.5979 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113666 -1.425043 0.064320 2 1 0 0.115702 -2.506221 0.184940 3 6 0 1.260197 -0.726163 0.104182 4 1 0 2.210897 -1.227152 0.272705 5 6 0 1.260195 0.726166 -0.104181 6 1 0 2.210894 1.227159 -0.272705 7 6 0 0.113662 1.425044 -0.064321 8 1 0 0.115695 2.506222 -0.184941 9 6 0 -1.195263 -0.731483 -0.239955 10 1 0 -1.361060 -0.762017 -1.330652 11 1 0 -2.037107 -1.272156 0.208375 12 6 0 -1.195265 0.731479 0.239955 13 1 0 -2.037111 1.272151 -0.208374 14 1 0 -1.361061 0.762013 1.330652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087887 0.000000 3 C 1.343337 2.117781 0.000000 4 H 2.116829 2.456331 1.087759 0.000000 5 C 2.443486 3.441189 1.467200 2.204842 0.000000 6 H 3.397959 4.305507 2.204844 2.514183 1.087761 7 C 2.852989 3.939160 2.443487 3.397959 1.343338 8 H 3.939160 5.026072 3.441190 4.305507 2.117782 9 C 1.512251 2.246967 2.479464 3.480005 2.858750 10 H 2.135502 2.742279 2.988482 3.942839 3.254212 11 H 2.161007 2.481542 3.343827 4.248729 3.868227 12 C 2.528781 3.493474 2.858749 3.929281 2.479464 13 H 3.460500 4.366394 3.868228 4.952123 3.343828 14 H 2.926026 3.764949 3.254211 4.223140 2.988480 6 7 8 9 10 6 H 0.000000 7 C 2.116829 0.000000 8 H 2.456331 1.087887 0.000000 9 C 3.929282 2.528782 3.493476 0.000000 10 H 4.223142 2.926027 3.764950 1.103649 0.000000 11 H 4.952123 3.460500 4.366394 1.096371 1.756669 12 C 3.480005 1.512252 2.246968 1.539666 2.173666 13 H 4.248730 2.161007 2.481543 2.173535 2.419585 14 H 3.942839 2.135502 2.742279 2.173666 3.066791 11 12 13 14 11 H 0.000000 12 C 2.173534 0.000000 13 H 2.578212 1.096371 0.000000 14 H 2.419584 1.103649 1.756669 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 0.113660 -1.425043 0.064320 2 1 0 0.115691 -2.506221 0.184940 3 6 0 1.260194 -0.726168 0.104182 4 1 0 2.210892 -1.227161 0.272705 5 6 0 1.260198 0.726161 -0.104181 6 1 0 2.210899 1.227150 -0.272705 7 6 0 0.113668 1.425044 -0.064321 8 1 0 0.115705 2.506222 -0.184941 9 6 0 -1.195266 -0.731478 -0.239955 10 1 0 -1.361063 -0.762011 -1.330652 11 1 0 -2.037112 -1.272147 0.208375 12 6 0 -1.195262 0.731484 0.239955 13 1 0 -2.037106 1.272160 -0.208374 14 1 0 -1.361058 0.762019 1.330652 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547725 5.0411558 2.6739999 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RB3LYP|6-31G(d)|C6H8|DT2315|15-Dec -2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral= grid=ultrafine pop=full||Title Card Required||0,1|C,0.113666,-1.425043 ,0.06432|H,0.115702,-2.506221,0.18494|C,1.260197,-0.726163,0.104182|H, 2.210897,-1.227152,0.272705|C,1.260195,0.726166,-0.104181|H,2.210894,1 .227159,-0.272705|C,0.113662,1.425044,-0.064321|H,0.115695,2.506222,-0 .184941|C,-1.195263,-0.731483,-0.239955|H,-1.36106,-0.762017,-1.330652 |H,-2.037107,-1.272156,0.208375|C,-1.195265,0.731479,0.239955|H,-2.037 111,1.272151,-0.208374|H,-1.361061,0.762013,1.330652||Version=EM64W-G0 9RevD.01|State=1-A|HF=-233.4189119|RMSD=3.471e-009|RMSF=7.735e-006|Dip ole=-0.1485153,-0.0000009,0.0000001|Quadrupole=1.1522444,0.9065847,-2. 0588291,-0.0000003,0.0000001,-0.2982999|PG=C01 [X(C6H8)]||@ WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 19:54:03 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3\TS\Exercise 2\Reactants\cyclohexadiene_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.113666,-1.425043,0.06432 H,0,0.115702,-2.506221,0.18494 C,0,1.260197,-0.726163,0.104182 H,0,2.210897,-1.227152,0.272705 C,0,1.260195,0.726166,-0.104181 H,0,2.210894,1.227159,-0.272705 C,0,0.113662,1.425044,-0.064321 H,0,0.115695,2.506222,-0.184941 C,0,-1.195263,-0.731483,-0.239955 H,0,-1.36106,-0.762017,-1.330652 H,0,-2.037107,-1.272156,0.208375 C,0,-1.195265,0.731479,0.239955 H,0,-2.037111,1.272151,-0.208374 H,0,-1.361061,0.762013,1.330652 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5123 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0878 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4672 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0878 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3433 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0879 calculate D2E/DX2 analytically ! ! R9 R(7,12) 1.5123 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1036 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0964 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5397 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0964 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1036 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.8078 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 118.6676 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 120.405 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.7262 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.715 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 118.5486 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 118.5487 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 120.7151 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 120.7261 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 120.8079 calculate D2E/DX2 analytically ! ! A11 A(5,7,12) 120.4049 calculate D2E/DX2 analytically ! ! A12 A(8,7,12) 118.6677 calculate D2E/DX2 analytically ! ! A13 A(1,9,10) 108.4324 calculate D2E/DX2 analytically ! ! A14 A(1,9,11) 110.8646 calculate D2E/DX2 analytically ! ! A15 A(1,9,12) 111.9048 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.9697 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.5316 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.9451 calculate D2E/DX2 analytically ! ! A19 A(7,12,9) 111.9048 calculate D2E/DX2 analytically ! ! A20 A(7,12,13) 110.8645 calculate D2E/DX2 analytically ! ! A21 A(7,12,14) 108.4323 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.9451 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.5317 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 105.9697 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.9169 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 177.9059 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) -176.8888 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,5) 1.9341 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,10) -85.2228 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,11) 30.7147 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,12) 153.8572 calculate D2E/DX2 analytically ! ! D8 D(3,1,9,10) 90.8342 calculate D2E/DX2 analytically ! ! D9 D(3,1,9,11) -153.2283 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,12) -30.0857 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) -167.3555 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) 13.7963 calculate D2E/DX2 analytically ! ! D13 D(4,3,5,6) 11.4925 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,7) -167.3557 calculate D2E/DX2 analytically ! ! D15 D(3,5,7,8) 177.9059 calculate D2E/DX2 analytically ! ! D16 D(3,5,7,12) 1.9342 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,8) -0.9171 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,12) -176.8888 calculate D2E/DX2 analytically ! ! D19 D(5,7,12,9) -30.0859 calculate D2E/DX2 analytically ! ! D20 D(5,7,12,13) -153.2285 calculate D2E/DX2 analytically ! ! D21 D(5,7,12,14) 90.8341 calculate D2E/DX2 analytically ! ! D22 D(8,7,12,9) 153.8572 calculate D2E/DX2 analytically ! ! D23 D(8,7,12,13) 30.7146 calculate D2E/DX2 analytically ! ! D24 D(8,7,12,14) -85.2228 calculate D2E/DX2 analytically ! ! D25 D(1,9,12,7) 42.2172 calculate D2E/DX2 analytically ! ! D26 D(1,9,12,13) 165.8784 calculate D2E/DX2 analytically ! ! D27 D(1,9,12,14) -78.0634 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,7) -78.0634 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 45.5979 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) 161.6561 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,7) 165.8784 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) -70.4604 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) 45.5979 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 0.113666 -1.425043 0.064320 2 1 0 0.115702 -2.506221 0.184940 3 6 0 1.260197 -0.726163 0.104182 4 1 0 2.210897 -1.227152 0.272705 5 6 0 1.260195 0.726166 -0.104181 6 1 0 2.210894 1.227159 -0.272705 7 6 0 0.113662 1.425044 -0.064321 8 1 0 0.115695 2.506222 -0.184941 9 6 0 -1.195263 -0.731483 -0.239955 10 1 0 -1.361060 -0.762017 -1.330652 11 1 0 -2.037107 -1.272156 0.208375 12 6 0 -1.195265 0.731479 0.239955 13 1 0 -2.037111 1.272151 -0.208374 14 1 0 -1.361061 0.762013 1.330652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087887 0.000000 3 C 1.343337 2.117781 0.000000 4 H 2.116829 2.456331 1.087759 0.000000 5 C 2.443486 3.441189 1.467200 2.204842 0.000000 6 H 3.397959 4.305507 2.204844 2.514183 1.087761 7 C 2.852989 3.939160 2.443487 3.397959 1.343338 8 H 3.939160 5.026072 3.441190 4.305507 2.117782 9 C 1.512251 2.246967 2.479464 3.480005 2.858750 10 H 2.135502 2.742279 2.988482 3.942839 3.254212 11 H 2.161007 2.481542 3.343827 4.248729 3.868227 12 C 2.528781 3.493474 2.858749 3.929281 2.479464 13 H 3.460500 4.366394 3.868228 4.952123 3.343828 14 H 2.926026 3.764949 3.254211 4.223140 2.988480 6 7 8 9 10 6 H 0.000000 7 C 2.116829 0.000000 8 H 2.456331 1.087887 0.000000 9 C 3.929282 2.528782 3.493476 0.000000 10 H 4.223142 2.926027 3.764950 1.103649 0.000000 11 H 4.952123 3.460500 4.366394 1.096371 1.756669 12 C 3.480005 1.512252 2.246968 1.539666 2.173666 13 H 4.248730 2.161007 2.481543 2.173535 2.419585 14 H 3.942839 2.135502 2.742279 2.173666 3.066791 11 12 13 14 11 H 0.000000 12 C 2.173534 0.000000 13 H 2.578212 1.096371 0.000000 14 H 2.419584 1.103649 1.756669 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 0.113660 -1.425043 0.064320 2 1 0 0.115691 -2.506221 0.184940 3 6 0 1.260194 -0.726168 0.104182 4 1 0 2.210892 -1.227161 0.272705 5 6 0 1.260198 0.726161 -0.104181 6 1 0 2.210899 1.227150 -0.272705 7 6 0 0.113668 1.425044 -0.064321 8 1 0 0.115705 2.506222 -0.184941 9 6 0 -1.195266 -0.731478 -0.239955 10 1 0 -1.361063 -0.762011 -1.330652 11 1 0 -2.037112 -1.272147 0.208375 12 6 0 -1.195262 0.731484 0.239955 13 1 0 -2.037106 1.272160 -0.208374 14 1 0 -1.361058 0.762019 1.330652 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547725 5.0411558 2.6739999 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.214786269187 -2.692941855817 0.121547184867 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 0.214786269187 -2.692941855817 0.121547184867 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 0.214786269187 -2.692941855817 0.121547184867 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.214786269187 -2.692941855817 0.121547184867 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.218625179452 -4.736072192842 0.349485951016 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 0.218625179452 -4.736072192842 0.349485951016 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 2.381421403116 -1.372259146372 0.196875447976 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 2.381421403116 -1.372259146372 0.196875447976 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 2.381421403116 -1.372259146372 0.196875447976 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 2.381421403116 -1.372259146372 0.196875447976 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 4.177980065533 -2.318998689597 0.515337765069 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 4.177980065533 -2.318998689597 0.515337765069 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 2.381429138485 1.372244918467 -0.196873558250 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 2.381429138485 1.372244918467 -0.196873558250 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 2.381429138485 1.372244918467 -0.196873558250 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 2.381429138485 1.372244918467 -0.196873558250 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 4.177993855411 2.318976945315 -0.515337765069 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 4.177993855411 2.318976945315 -0.515337765069 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 0.214801307257 2.692942029065 -0.121549074593 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 0.214801307257 2.692942029065 -0.121549074593 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 0.214801307257 2.692942029065 -0.121549074593 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 0.214801307257 2.692942029065 -0.121549074593 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 0.218651692628 4.736072333830 -0.349487840742 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 0.218651692628 4.736072333830 -0.349487840742 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -2.258725569278 -1.382293021233 -0.453449234217 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -2.258725569278 -1.382293021233 -0.453449234217 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -2.258725569278 -1.382293021233 -0.453449234217 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -2.258725569278 -1.382293021233 -0.453449234217 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -2.572036735019 -1.439992604449 -2.514567858177 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -2.572036735019 -1.439992604449 -2.514567858177 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -3.849584462614 -2.404010244092 0.393771682940 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -3.849584462614 -2.404010244092 0.393771682940 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -2.258717749605 1.382304501577 0.453449234217 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 -2.258717749605 1.382304501577 0.453449234217 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 -2.258717749605 1.382304501577 0.453449234217 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -2.258717749605 1.382304501577 0.453449234217 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.849571848927 2.404033183881 -0.393769793214 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.849571848927 2.404033183881 -0.393769793214 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.572026541441 1.440006713835 2.514567858177 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.572026541441 1.440006713835 2.514567858177 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609526050 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= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 2\Reactants\cyclohexadiene_B3LYP.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=17066706. 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) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 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=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 18 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.37D-14 3.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 231 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.02271 0.02480 0.68950 0.69695 -0.11407 2 2S 0.00084 0.00113 0.03430 0.03467 -0.00615 3 2PX 0.00013 0.00007 -0.00007 -0.00010 -0.00020 4 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 5 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 6 3S 0.00313 0.00423 -0.01045 -0.01077 0.00523 7 3PX -0.00192 -0.00161 -0.00001 0.00002 0.00117 8 3PY 0.00130 0.00170 -0.00187 -0.00163 0.00153 9 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 10 4XX -0.00050 -0.00047 -0.00635 -0.00649 0.00087 11 4YY -0.00030 -0.00034 -0.00643 -0.00650 0.00094 12 4ZZ -0.00041 -0.00031 -0.00662 -0.00668 0.00096 13 4XY 0.00007 0.00012 0.00011 0.00008 -0.00001 14 4XZ -0.00003 -0.00006 0.00001 0.00003 -0.00002 15 4YZ 0.00005 -0.00004 -0.00001 -0.00002 -0.00001 16 2 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 17 2S 0.00037 0.00020 0.00095 0.00110 0.00008 18 3 C 1S 0.00112 0.00184 0.11332 0.10196 0.69252 19 2S -0.00011 0.00020 0.00514 0.00472 0.03441 20 2PX 0.00011 -0.00001 0.00022 0.00023 -0.00009 21 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 22 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 23 3S 0.00037 -0.00226 0.00253 0.00300 -0.00822 24 3PX -0.00016 0.00101 -0.00164 -0.00203 0.00130 25 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 26 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 27 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 28 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00679 29 4ZZ -0.00011 0.00004 -0.00123 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0.00736 0.03446 0.03374 -0.07517 -0.06835 84 10 H 1S 0.06571 -0.01927 0.09783 0.00334 0.02178 85 2S -0.09994 0.17780 -0.32740 0.21302 -0.29341 86 11 H 1S 0.02288 -0.02419 0.08231 -0.04595 0.02847 87 2S -0.15973 0.08200 -0.26727 0.14748 -0.26726 88 12 C 1S -0.09182 -0.10198 -0.27309 0.21538 0.24994 89 2S 0.56275 0.45019 1.48976 -1.14853 -1.36344 90 2PX 0.04827 0.04791 -0.01424 0.08877 0.02109 91 2PY -0.00805 0.06553 -0.01956 0.02438 -0.06179 92 2PZ -0.00275 -0.02216 -0.01154 -0.00910 -0.02084 93 3S 0.30116 0.59238 1.05837 -1.36811 -1.65951 94 3PX -0.09426 -0.02885 -0.00747 -0.27254 0.00209 95 3PY 0.08626 -0.16052 0.09274 -0.05034 0.12195 96 3PZ -0.07184 0.04363 0.03896 -0.06535 0.01082 97 4XX -0.31970 -0.24234 -1.00337 0.93027 0.91209 98 4YY -0.31004 -0.37258 -0.91112 0.77931 1.07318 99 4ZZ -0.35849 -0.38354 -1.05723 0.78603 0.94060 100 4XY 0.04584 0.07324 0.03003 0.10513 0.00160 101 4XZ -0.01899 -0.03493 -0.02542 -0.04737 0.00440 102 4YZ 0.00736 -0.03446 0.03374 -0.07517 0.06835 103 13 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-0.00023 98 4YY 0.00000 0.00004 0.00054 -0.00010 0.00216 99 4ZZ 0.00000 0.00000 0.00010 0.00000 -0.00024 100 4XY 0.00000 0.00003 0.00006 0.00000 0.00000 101 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 -0.00001 -0.00003 0.00050 103 13 H 1S 0.00000 -0.00001 -0.00064 0.00000 -0.00012 104 2S 0.00000 -0.00067 -0.00284 0.00013 -0.00208 105 14 H 1S 0.00001 0.00000 0.00020 0.00000 -0.00014 106 2S 0.00001 0.00021 0.00213 0.00013 -0.00241 71 72 73 74 75 71 2PX 0.39556 72 2PY 0.00000 0.38813 73 2PZ 0.00000 0.00000 0.40177 74 3S 0.00000 0.00000 0.00000 0.28464 75 3PX 0.10393 0.00000 0.00000 0.00000 0.09149 76 3PY 0.00000 0.09597 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.10449 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00046 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.00295 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00026 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00195 0.00003 0.09365 0.03058 0.00176 85 2S 0.00112 0.00002 0.06135 0.00317 0.00127 86 11 H 1S 0.05708 0.02347 0.01731 0.03186 0.03594 87 2S 0.03650 0.01576 0.01169 0.00795 0.03430 88 12 C 1S 0.00000 -0.00107 -0.00012 0.00020 0.00000 89 2S 0.00000 0.02218 0.00254 0.00234 0.00000 90 2PX 0.00068 0.00000 0.00000 0.00000 0.00019 91 2PY 0.00000 0.06443 0.00889 0.02770 0.00000 92 2PZ 0.00000 0.00889 -0.00092 0.00239 0.00000 93 3S 0.00000 0.02770 0.00239 -0.00686 0.00000 94 3PX 0.00019 0.00000 0.00000 0.00000 -0.00248 95 3PY 0.00000 0.02478 0.00542 0.02152 0.00000 96 3PZ 0.00000 0.00600 -0.00196 0.00213 0.00000 97 4XX 0.00000 -0.00070 -0.00001 -0.00099 0.00000 98 4YY 0.00000 0.00123 0.00094 0.00305 0.00000 99 4ZZ 0.00000 -0.00039 0.00001 -0.00073 0.00000 100 4XY 0.00109 0.00000 0.00000 0.00000 0.00070 101 4XZ 0.00005 0.00000 0.00000 0.00000 0.00009 102 4YZ 0.00000 0.00105 0.00029 0.00028 0.00000 103 13 H 1S -0.00008 -0.00042 0.00000 -0.00231 -0.00033 104 2S -0.00110 -0.00629 0.00001 -0.00715 -0.00133 105 14 H 1S 0.00000 -0.00018 -0.00031 -0.00169 -0.00020 106 2S -0.00002 -0.00264 -0.00530 -0.00623 -0.00042 76 77 78 79 80 76 3PY 0.07637 77 3PZ 0.00000 0.08499 78 4XX 0.00000 0.00000 0.00125 79 4YY 0.00000 0.00000 -0.00002 0.00120 80 4ZZ 0.00000 0.00000 -0.00020 -0.00020 0.00192 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00007 0.06164 -0.00095 -0.00097 0.00747 85 2S 0.00006 0.06228 -0.00265 -0.00250 0.00708 86 11 H 1S 0.01430 0.00988 0.00210 -0.00046 -0.00071 87 2S 0.01458 0.01045 0.00285 -0.00039 -0.00171 88 12 C 1S -0.00141 -0.00018 0.00000 -0.00010 0.00000 89 2S 0.01837 0.00255 -0.00023 0.00216 -0.00024 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.02478 0.00600 -0.00070 0.00123 -0.00039 92 2PZ 0.00542 -0.00196 -0.00001 0.00094 0.00001 93 3S 0.02152 0.00213 -0.00099 0.00305 -0.00073 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00846 0.00452 -0.00148 0.00096 -0.00060 96 3PZ 0.00452 -0.00281 -0.00008 0.00066 -0.00032 97 4XX -0.00148 -0.00008 0.00001 0.00001 -0.00001 98 4YY 0.00096 0.00066 0.00001 0.00002 -0.00007 99 4ZZ -0.00060 -0.00032 -0.00001 -0.00007 0.00003 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00016 0.00030 -0.00002 -0.00003 -0.00001 103 13 H 1S -0.00251 0.00000 0.00001 0.00006 0.00000 104 2S -0.00987 0.00000 0.00027 0.00018 -0.00022 105 14 H 1S -0.00177 -0.00201 0.00000 -0.00001 0.00005 106 2S -0.00496 -0.00932 -0.00018 -0.00045 0.00091 81 82 83 84 85 81 4XY 0.00130 82 4XZ 0.00000 0.00072 83 4YZ 0.00000 0.00000 0.00058 84 10 H 1S 0.00000 0.00037 0.00002 0.21337 85 2S 0.00000 0.00012 0.00001 0.11382 0.16548 86 11 H 1S 0.00263 0.00158 0.00071 -0.00046 -0.00766 87 2S 0.00056 0.00035 0.00015 -0.00741 -0.02222 88 12 C 1S 0.00000 0.00000 -0.00003 0.00000 0.00013 89 2S 0.00000 0.00000 0.00050 -0.00014 -0.00241 90 2PX 0.00109 0.00005 0.00000 0.00000 -0.00002 91 2PY 0.00000 0.00000 0.00105 -0.00018 -0.00264 92 2PZ 0.00000 0.00000 0.00029 -0.00031 -0.00530 93 3S 0.00000 0.00000 0.00028 -0.00169 -0.00623 94 3PX 0.00070 0.00009 0.00000 -0.00020 -0.00042 95 3PY 0.00000 0.00000 0.00016 -0.00177 -0.00496 96 3PZ 0.00000 0.00000 0.00030 -0.00201 -0.00932 97 4XX 0.00000 0.00000 -0.00002 0.00000 -0.00018 98 4YY 0.00000 0.00000 -0.00003 -0.00001 -0.00045 99 4ZZ 0.00000 0.00000 -0.00001 0.00005 0.00091 100 4XY -0.00016 0.00002 0.00000 0.00000 0.00001 101 4XZ 0.00002 0.00000 0.00000 0.00000 -0.00002 102 4YZ 0.00000 0.00000 -0.00002 0.00007 0.00021 103 13 H 1S 0.00005 0.00000 0.00000 -0.00002 -0.00118 104 2S 0.00022 0.00000 -0.00001 -0.00090 -0.00487 105 14 H 1S 0.00000 0.00000 0.00007 0.00000 0.00047 106 2S 0.00001 -0.00002 0.00021 0.00047 0.00576 86 87 88 89 90 86 11 H 1S 0.21525 87 2S 0.11367 0.15703 88 12 C 1S 0.00000 0.00013 2.05057 89 2S -0.00012 -0.00208 -0.01171 0.30585 90 2PX -0.00008 -0.00110 0.00000 0.00000 0.39556 91 2PY -0.00042 -0.00629 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 93 3S -0.00231 -0.00715 -0.03405 0.22795 0.00000 94 3PX -0.00033 -0.00133 0.00000 0.00000 0.10393 95 3PY -0.00251 -0.00987 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00001 0.00027 -0.00134 -0.00191 0.00000 98 4YY 0.00006 0.00018 -0.00123 -0.00378 0.00000 99 4ZZ 0.00000 -0.00022 -0.00141 -0.00045 0.00000 100 4XY 0.00005 0.00022 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 -0.00005 -0.00170 0.02778 0.05708 104 2S -0.00005 0.00002 -0.00067 0.01076 0.03650 105 14 H 1S -0.00002 -0.00090 -0.00159 0.02636 0.00195 106 2S -0.00118 -0.00487 -0.00043 0.00858 0.00112 91 92 93 94 95 91 2PY 0.38813 92 2PZ 0.00000 0.40177 93 3S 0.00000 0.00000 0.28464 94 3PX 0.00000 0.00000 0.00000 0.09149 95 3PY 0.09597 0.00000 0.00000 0.00000 0.07637 96 3PZ 0.00000 0.10449 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 -0.00046 0.00000 0.00000 98 4YY 0.00000 0.00000 -0.00295 0.00000 0.00000 99 4ZZ 0.00000 0.00000 -0.00026 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.02347 0.01731 0.03186 0.03594 0.01430 104 2S 0.01576 0.01169 0.00795 0.03430 0.01458 105 14 H 1S 0.00003 0.09365 0.03058 0.00176 0.00007 106 2S 0.00002 0.06135 0.00317 0.00127 0.00006 96 97 98 99 100 96 3PZ 0.08499 97 4XX 0.00000 0.00125 98 4YY 0.00000 -0.00002 0.00120 99 4ZZ 0.00000 -0.00020 -0.00020 0.00192 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00130 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00988 0.00210 -0.00046 -0.00071 0.00263 104 2S 0.01045 0.00285 -0.00039 -0.00171 0.00056 105 14 H 1S 0.06164 -0.00095 -0.00097 0.00747 0.00000 106 2S 0.06228 -0.00265 -0.00250 0.00708 0.00000 101 102 103 104 105 101 4XZ 0.00072 102 4YZ 0.00000 0.00058 103 13 H 1S 0.00158 0.00071 0.21525 104 2S 0.00035 0.00015 0.11367 0.15703 105 14 H 1S 0.00037 0.00002 -0.00046 -0.00741 0.21337 106 2S 0.00012 0.00001 -0.00766 -0.02222 0.11382 106 106 2S 0.16548 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70786 3 2PX 0.74277 4 2PY 0.73833 5 2PZ 0.56638 6 3S 0.53291 7 3PX 0.18346 8 3PY 0.23508 9 3PZ 0.41582 10 4XX 0.00014 11 4YY 0.01411 12 4ZZ -0.02353 13 4XY 0.00951 14 4XZ 0.00646 15 4YZ 0.00195 16 2 H 1S 0.53225 17 2S 0.34174 18 3 C 1S 1.99184 19 2S 0.70864 20 2PX 0.75978 21 2PY 0.73306 22 2PZ 0.57774 23 3S 0.50231 24 3PX 0.20188 25 3PY 0.20061 26 3PZ 0.43060 27 4XX 0.01005 28 4YY 0.00173 29 4ZZ -0.02346 30 4XY 0.01195 31 4XZ 0.00384 32 4YZ 0.00534 33 4 H 1S 0.53343 34 2S 0.34384 35 5 C 1S 1.99184 36 2S 0.70864 37 2PX 0.75978 38 2PY 0.73306 39 2PZ 0.57774 40 3S 0.50231 41 3PX 0.20188 42 3PY 0.20061 43 3PZ 0.43060 44 4XX 0.01005 45 4YY 0.00173 46 4ZZ -0.02346 47 4XY 0.01195 48 4XZ 0.00384 49 4YZ 0.00534 50 6 H 1S 0.53343 51 2S 0.34384 52 7 C 1S 1.99186 53 2S 0.70786 54 2PX 0.74277 55 2PY 0.73833 56 2PZ 0.56638 57 3S 0.53291 58 3PX 0.18346 59 3PY 0.23508 60 3PZ 0.41582 61 4XX 0.00014 62 4YY 0.01411 63 4ZZ -0.02353 64 4XY 0.00951 65 4XZ 0.00646 66 4YZ 0.00195 67 8 H 1S 0.53225 68 2S 0.34174 69 9 C 1S 1.99208 70 2S 0.68029 71 2PX 0.70624 72 2PY 0.69363 73 2PZ 0.71189 74 3S 0.59795 75 3PX 0.30105 76 3PY 0.25606 77 3PZ 0.33246 78 4XX 0.00163 79 4YY -0.00285 80 4ZZ 0.00724 81 4XY 0.01051 82 4XZ 0.00561 83 4YZ 0.00492 84 10 H 1S 0.52574 85 2S 0.32476 86 11 H 1S 0.53050 87 2S 0.32998 88 12 C 1S 1.99208 89 2S 0.68029 90 2PX 0.70624 91 2PY 0.69363 92 2PZ 0.71189 93 3S 0.59795 94 3PX 0.30105 95 3PY 0.25606 96 3PZ 0.33246 97 4XX 0.00163 98 4YY -0.00285 99 4ZZ 0.00724 100 4XY 0.01051 101 4XZ 0.00561 102 4YZ 0.00492 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934231 0.361438 0.665112 -0.050021 -0.032211 0.005827 2 H 0.361438 0.600692 -0.035830 -0.008026 0.005068 -0.000167 3 C 0.665112 -0.035830 4.826546 0.361585 0.435981 -0.047882 4 H -0.050021 -0.008026 0.361585 0.614978 -0.047882 -0.005102 5 C -0.032211 0.005068 0.435981 -0.047882 4.826547 0.361585 6 H 0.005827 -0.000167 -0.047882 -0.005102 0.361585 0.614979 7 C -0.039849 0.000278 -0.032211 0.005827 0.665112 -0.050021 8 H 0.000278 0.000013 0.005068 -0.000167 -0.035830 -0.008025 9 C 0.371965 -0.051529 -0.035436 0.006482 -0.027372 -0.000093 10 H -0.041263 0.002543 -0.007369 -0.000178 0.003809 0.000007 11 H -0.029602 -0.004162 0.003142 -0.000148 0.000777 0.000009 12 C -0.028051 0.003777 -0.027372 -0.000093 -0.035436 0.006482 13 H 0.003799 -0.000140 0.000777 0.000009 0.003142 -0.000148 14 H 0.001472 0.000035 0.003809 0.000007 -0.007369 -0.000178 7 8 9 10 11 12 1 C -0.039849 0.000278 0.371965 -0.041263 -0.029602 -0.028051 2 H 0.000278 0.000013 -0.051529 0.002543 -0.004162 0.003777 3 C -0.032211 0.005068 -0.035436 -0.007369 0.003142 -0.027372 4 H 0.005827 -0.000167 0.006482 -0.000178 -0.000148 -0.000093 5 C 0.665112 -0.035830 -0.027372 0.003809 0.000777 -0.035436 6 H -0.050021 -0.008025 -0.000093 0.000007 0.000009 0.006482 7 C 4.934232 0.361438 -0.028050 0.001472 0.003799 0.371965 8 H 0.361438 0.600691 0.003777 0.000035 -0.000140 -0.051529 9 C -0.028050 0.003777 5.031065 0.359874 0.364904 0.372943 10 H 0.001472 0.000035 0.359874 0.606490 -0.037742 -0.036899 11 H 0.003799 -0.000140 0.364904 -0.037742 0.599606 -0.032908 12 C 0.371965 -0.051529 0.372943 -0.036899 -0.032908 5.031065 13 H -0.029602 -0.004162 -0.032908 -0.006978 -0.000081 0.364904 14 H -0.041263 0.002543 -0.036899 0.006698 -0.006978 0.359874 13 14 1 C 0.003799 0.001472 2 H -0.000140 0.000035 3 C 0.000777 0.003809 4 H 0.000009 0.000007 5 C 0.003142 -0.007369 6 H -0.000148 -0.000178 7 C -0.029602 -0.041263 8 H -0.004162 0.002543 9 C -0.032908 -0.036899 10 H -0.006978 0.006698 11 H -0.000081 -0.006978 12 C 0.364904 0.359874 13 H 0.599607 -0.037742 14 H -0.037742 0.606490 Mulliken charges: 1 1 C -0.123125 2 H 0.126011 3 C -0.115919 4 H 0.122730 5 C -0.115919 6 H 0.122729 7 C -0.123125 8 H 0.126011 9 C -0.298724 10 H 0.149503 11 H 0.139525 12 C -0.298724 13 H 0.139524 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002886 3 C 0.006811 5 C 0.006810 7 C 0.002886 9 C -0.009696 12 C -0.009697 APT charges: 1 1 C -0.029413 2 H -0.002467 3 C 0.000927 4 H 0.001357 5 C 0.000927 6 H 0.001357 7 C -0.029414 8 H -0.002467 9 C 0.103924 10 H -0.043327 11 H -0.031001 12 C 0.103924 13 H -0.031001 14 H -0.043327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031880 3 C 0.002284 5 C 0.002284 7 C -0.031880 9 C 0.029596 12 C 0.029596 Electronic spatial extent (au): = 508.2420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5578 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8888 YYYY= -295.4449 ZZZZ= -60.8319 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1372 ZZZX= 0.0000 ZZZY= 1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= -3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609526050D+02 E-N=-9.769113449537D+02 KE= 2.310703006487D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480502 9 O -0.734333 1.570671 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204781 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409562 1.201252 17 O -0.385825 1.195927 18 O -0.364717 1.090231 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264767 25 V 0.097600 0.948795 26 V 0.139795 0.930361 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270641 30 V 0.173890 1.208531 31 V 0.194521 1.184216 32 V 0.212148 1.077906 33 V 0.234541 1.426753 34 V 0.256380 1.641254 35 V 0.269877 1.467274 36 V 0.342130 1.413706 37 V 0.408895 1.816891 38 V 0.482373 1.628605 39 V 0.487835 1.517305 40 V 0.530976 1.953126 41 V 0.552171 1.763347 42 V 0.582335 1.938945 43 V 0.586189 2.105785 44 V 0.601589 2.225641 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561527 48 V 0.648331 1.998516 49 V 0.661960 2.269028 50 V 0.724547 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850221 2.671702 55 V 0.851674 2.756100 56 V 0.865269 2.638507 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654467 62 V 0.964984 2.506157 63 V 1.063317 2.192685 64 V 1.066503 2.232261 65 V 1.086373 2.133935 66 V 1.166672 2.259554 67 V 1.250755 2.325895 68 V 1.345360 2.443748 69 V 1.385947 2.442059 70 V 1.410979 2.481269 71 V 1.508578 2.637381 72 V 1.517438 2.712555 73 V 1.578981 2.734064 74 V 1.598499 2.740596 75 V 1.703700 2.741708 76 V 1.727591 3.076561 77 V 1.852888 3.098459 78 V 1.861000 3.120665 79 V 1.902087 3.181701 80 V 1.933572 3.448197 81 V 1.943596 3.337606 82 V 2.007151 3.402461 83 V 2.036411 3.319204 84 V 2.054975 3.426342 85 V 2.181406 3.483694 86 V 2.187770 3.600060 87 V 2.226552 3.577724 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383353 3.764998 91 V 2.389471 3.743272 92 V 2.520274 3.898883 93 V 2.530306 4.099591 94 V 2.559966 3.895593 95 V 2.609144 4.085040 96 V 2.679317 4.302160 97 V 2.691861 4.552065 98 V 2.744467 4.443222 99 V 2.945961 4.824675 100 V 3.174899 4.902442 101 V 4.099211 10.157296 102 V 4.160965 10.201534 103 V 4.172067 10.226328 104 V 4.373298 10.217893 105 V 4.386616 10.231129 106 V 4.602417 10.324146 Total kinetic energy from orbitals= 2.310703006487D+02 Exact polarizability: 69.200 0.000 69.202 0.000 -1.586 34.742 Approx polarizability: 104.991 0.000 105.300 0.000 -2.449 51.102 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 --- -12.5869 -7.8224 -4.9363 -0.0009 -0.0009 -0.0004 Low frequencies --- 189.1885 300.9968 480.9314 Diagonal vibrational polarizability: 0.9949488 1.1421458 3.9889897 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 -- 189.1885 300.9964 480.9314 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.05 0.00 0.00 0.18 -0.09 0.05 0.05 2 1 -0.06 0.03 0.17 -0.05 0.03 0.45 0.04 0.08 0.34 3 6 -0.02 0.01 0.09 0.02 -0.03 -0.13 -0.11 0.11 -0.04 4 1 -0.04 0.04 0.24 0.04 0.01 -0.13 -0.17 0.06 0.15 5 6 -0.02 -0.01 -0.09 -0.02 -0.03 -0.13 0.11 0.11 -0.04 6 1 -0.04 -0.04 -0.24 -0.04 0.01 -0.13 0.17 0.06 0.15 7 6 -0.02 -0.01 -0.05 0.00 0.00 0.18 0.09 0.05 0.05 8 1 -0.06 -0.03 -0.17 0.05 0.03 0.45 -0.04 0.08 0.34 9 6 0.04 0.05 -0.14 0.05 0.01 -0.04 -0.13 -0.13 -0.07 10 1 0.29 0.28 -0.18 0.34 0.08 -0.09 -0.31 -0.33 -0.03 11 1 -0.07 0.00 -0.41 -0.07 0.00 -0.29 -0.09 0.00 0.19 12 6 0.04 -0.05 0.14 -0.05 0.01 -0.04 0.13 -0.13 -0.07 13 1 -0.07 0.00 0.41 0.07 0.00 -0.29 0.09 0.00 0.19 14 1 0.29 -0.28 0.18 -0.34 0.08 -0.09 0.31 -0.33 -0.03 4 5 6 A A A Frequencies -- 519.3758 572.5836 674.7485 Red. masses -- 2.1597 5.4060 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8368 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.15 0.00 0.34 0.01 0.04 -0.01 -0.06 2 1 0.01 0.02 0.02 -0.07 0.36 0.19 -0.10 0.05 0.45 3 6 0.00 0.02 0.17 0.21 0.03 -0.03 0.05 -0.04 -0.02 4 1 -0.04 0.08 0.52 0.06 -0.22 0.05 0.03 0.07 0.43 5 6 0.00 -0.02 -0.17 0.21 -0.03 0.03 -0.05 -0.04 -0.02 6 1 -0.04 -0.08 -0.52 0.06 0.22 -0.05 -0.03 0.07 0.43 7 6 0.03 0.00 0.15 0.00 -0.34 -0.01 -0.04 -0.01 -0.06 8 1 0.01 -0.02 -0.02 -0.07 -0.36 -0.19 0.10 0.05 0.45 9 6 -0.01 -0.02 -0.01 -0.19 0.06 -0.03 0.02 0.04 -0.01 10 1 -0.31 -0.07 0.04 -0.18 0.07 -0.03 -0.19 0.02 0.03 11 1 0.13 -0.05 0.23 -0.03 -0.19 -0.03 0.13 0.01 0.16 12 6 -0.01 0.02 0.01 -0.19 -0.06 0.03 -0.02 0.04 -0.01 13 1 0.13 0.05 -0.23 -0.03 0.19 0.03 -0.13 0.01 0.16 14 1 -0.31 0.07 -0.04 -0.18 -0.07 0.03 0.19 0.02 0.03 7 8 9 A A A Frequencies -- 765.2532 781.6816 858.7745 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0426 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.08 0.01 -0.05 -0.03 -0.10 0.13 -0.03 2 1 -0.07 0.02 -0.16 -0.07 0.02 0.62 -0.31 0.15 0.06 3 6 0.09 -0.06 0.02 0.01 -0.04 -0.13 -0.08 0.02 -0.04 4 1 0.13 -0.06 -0.23 -0.02 0.03 0.26 -0.14 -0.04 0.05 5 6 -0.09 -0.06 0.02 0.01 0.04 0.13 -0.08 -0.02 0.04 6 1 -0.13 -0.06 -0.23 -0.02 -0.03 -0.26 -0.14 0.04 -0.05 7 6 -0.02 0.05 0.08 0.01 0.05 0.03 -0.10 -0.13 0.03 8 1 0.07 0.02 -0.16 -0.07 -0.02 -0.62 -0.31 -0.15 -0.06 9 6 0.01 0.03 -0.09 0.00 -0.01 -0.03 0.20 0.16 0.06 10 1 -0.22 -0.42 -0.03 -0.10 0.00 -0.01 -0.05 0.04 0.10 11 1 0.13 0.16 0.31 0.03 -0.01 0.04 0.25 0.29 0.30 12 6 -0.01 0.03 -0.09 0.00 0.01 0.03 0.20 -0.16 -0.06 13 1 -0.13 0.16 0.31 0.03 0.01 -0.04 0.25 -0.29 -0.30 14 1 0.22 -0.42 -0.03 -0.10 0.00 0.01 -0.05 -0.04 -0.10 10 11 12 A A A Frequencies -- 938.2292 971.2261 972.5727 Red. masses -- 2.2687 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.14 -0.03 0.05 0.09 0.00 0.01 0.03 -0.07 2 1 -0.23 0.15 -0.05 0.42 0.11 0.11 -0.06 0.09 0.43 3 6 -0.05 -0.04 -0.02 -0.12 0.20 -0.06 0.02 -0.01 0.08 4 1 -0.18 -0.24 0.08 -0.04 0.38 -0.05 0.07 -0.12 -0.51 5 6 0.05 -0.04 -0.02 -0.12 -0.20 0.06 -0.02 -0.01 0.08 6 1 0.18 -0.24 0.08 -0.04 -0.38 0.05 -0.07 -0.12 -0.51 7 6 0.08 0.14 -0.03 0.05 -0.09 0.00 -0.01 0.03 -0.07 8 1 0.23 0.15 -0.05 0.42 -0.11 -0.11 0.06 0.09 0.43 9 6 0.15 -0.05 0.03 0.03 -0.09 -0.04 -0.03 -0.02 0.00 10 1 0.13 -0.16 0.03 0.05 -0.12 -0.04 -0.02 0.08 -0.01 11 1 0.33 -0.34 0.04 0.11 -0.19 -0.02 -0.01 -0.08 -0.05 12 6 -0.15 -0.05 0.03 0.03 0.09 0.04 0.03 -0.02 0.00 13 1 -0.33 -0.34 0.04 0.11 0.19 0.02 0.01 -0.08 -0.05 14 1 -0.13 -0.16 0.03 0.05 0.12 0.04 0.02 0.08 -0.01 13 14 15 A A A Frequencies -- 989.2766 1012.6117 1053.4394 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.05 -0.01 0.17 0.01 0.01 0.01 -0.10 2 1 0.04 -0.04 -0.39 0.00 0.14 -0.21 0.02 0.04 0.14 3 6 0.01 -0.02 -0.08 0.17 -0.09 -0.02 -0.01 0.02 0.00 4 1 -0.07 0.05 0.56 0.14 -0.04 0.30 -0.04 0.01 0.14 5 6 0.01 0.02 0.08 -0.17 -0.09 -0.02 -0.01 -0.02 0.00 6 1 -0.07 -0.05 -0.56 -0.14 -0.04 0.30 -0.04 -0.01 -0.14 7 6 -0.01 -0.01 -0.05 0.01 0.17 0.01 0.01 -0.01 0.10 8 1 0.04 0.04 0.39 0.00 0.14 -0.21 0.02 -0.04 -0.14 9 6 0.00 -0.02 0.01 -0.17 -0.09 0.03 -0.02 0.01 0.18 10 1 0.06 -0.04 0.00 0.09 0.21 -0.02 0.48 0.12 0.09 11 1 -0.01 -0.03 -0.02 -0.26 -0.19 -0.26 -0.28 0.02 -0.29 12 6 0.00 0.02 -0.01 0.17 -0.09 0.03 -0.02 -0.01 -0.18 13 1 -0.01 0.03 0.02 0.26 -0.19 -0.26 -0.28 -0.02 0.29 14 1 0.06 0.04 0.00 -0.09 0.21 -0.02 0.48 -0.12 -0.09 16 17 18 A A A Frequencies -- 1078.0508 1182.5798 1201.1933 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.03 0.00 0.01 0.00 0.00 0.00 0.06 2 1 0.16 -0.05 -0.04 0.42 0.02 0.04 0.13 -0.01 -0.07 3 6 0.01 0.06 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 4 1 0.16 0.34 0.04 -0.22 -0.39 0.03 -0.04 -0.07 -0.05 5 6 0.01 -0.06 0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 6 1 0.16 -0.34 -0.04 -0.22 0.39 -0.03 0.04 -0.07 -0.05 7 6 0.05 0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 0.06 8 1 0.16 0.05 0.04 0.42 -0.02 -0.04 -0.13 -0.01 -0.07 9 6 -0.06 0.13 0.01 0.01 -0.02 -0.02 0.01 -0.01 -0.05 10 1 -0.21 0.26 0.04 -0.05 0.01 -0.01 -0.37 0.47 0.00 11 1 -0.18 0.38 0.09 -0.16 0.30 0.04 0.20 -0.23 0.05 12 6 -0.06 -0.13 -0.01 0.01 0.02 0.02 -0.01 -0.01 -0.05 13 1 -0.18 -0.38 -0.09 -0.16 -0.30 -0.04 -0.20 -0.23 0.05 14 1 -0.21 -0.26 -0.04 -0.05 -0.01 0.01 0.37 0.47 0.00 19 20 21 A A A Frequencies -- 1213.4659 1280.9259 1369.8367 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9331 5.0329 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.01 -0.03 0.02 -0.03 0.05 0.01 0.01 2 1 0.53 0.04 0.08 -0.20 0.02 0.00 -0.33 0.00 -0.04 3 6 -0.02 -0.03 -0.01 0.04 0.01 0.00 0.02 0.04 -0.01 4 1 -0.21 -0.37 0.05 0.13 0.19 0.00 -0.16 -0.30 0.03 5 6 0.02 -0.03 -0.01 0.04 -0.01 0.00 -0.02 0.04 -0.01 6 1 0.21 -0.37 0.05 0.13 -0.19 0.00 0.16 -0.30 0.03 7 6 -0.04 0.03 -0.01 -0.03 -0.02 0.03 -0.05 0.01 0.01 8 1 -0.53 0.04 0.08 -0.20 -0.02 0.00 0.33 0.00 -0.04 9 6 0.00 0.02 0.00 0.01 -0.06 -0.05 0.05 -0.07 0.00 10 1 0.05 -0.07 0.00 0.10 -0.37 -0.06 -0.12 0.19 0.02 11 1 -0.05 0.12 0.02 -0.27 0.42 0.00 -0.23 0.39 0.03 12 6 0.00 0.02 0.00 0.01 0.06 0.05 -0.05 -0.07 0.00 13 1 0.05 0.12 0.02 -0.27 -0.42 0.00 0.23 0.39 0.03 14 1 -0.05 -0.07 0.00 0.10 0.37 0.06 0.12 0.19 0.02 22 23 24 A A A Frequencies -- 1379.4021 1418.5330 1456.0632 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 -0.09 0.04 -0.02 0.10 -0.04 0.02 2 1 0.13 -0.02 0.02 0.30 0.06 0.03 -0.49 -0.05 -0.06 3 6 -0.02 -0.01 0.00 -0.01 -0.06 0.01 -0.01 0.14 -0.02 4 1 -0.06 -0.08 0.02 0.22 0.38 -0.03 -0.28 -0.35 0.03 5 6 -0.02 0.01 0.00 0.01 -0.06 0.01 -0.01 -0.14 0.02 6 1 -0.06 0.08 -0.02 -0.22 0.38 -0.03 -0.28 0.35 -0.03 7 6 0.03 0.03 0.01 0.09 0.04 -0.02 0.10 0.04 -0.02 8 1 0.13 0.02 -0.02 -0.30 0.06 0.03 -0.49 0.05 0.06 9 6 -0.05 0.14 -0.03 0.10 -0.06 0.00 -0.01 0.00 0.00 10 1 0.26 -0.59 -0.05 -0.12 0.13 0.03 -0.10 -0.01 0.00 11 1 0.12 -0.10 0.00 -0.16 0.36 0.03 -0.08 0.04 -0.06 12 6 -0.05 -0.14 0.03 -0.10 -0.06 0.00 -0.01 0.00 0.00 13 1 0.12 0.10 0.00 0.16 0.36 0.03 -0.08 -0.04 0.06 14 1 0.26 0.59 0.05 0.12 0.13 0.03 -0.10 0.01 0.00 25 26 27 A A A Frequencies -- 1499.0528 1510.5902 1659.4681 Red. masses -- 1.0805 1.1067 7.0650 Frc consts -- 1.4306 1.4879 11.4631 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 0.16 0.03 2 1 -0.01 0.00 0.00 0.06 0.01 0.01 -0.24 0.19 -0.07 3 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.25 -0.28 0.01 4 1 0.01 0.03 0.00 0.02 0.02 -0.01 -0.04 0.17 -0.04 5 6 0.01 -0.01 0.00 0.00 0.01 0.00 -0.25 0.28 -0.01 6 1 -0.01 0.03 0.00 0.02 -0.02 0.01 -0.04 -0.17 0.04 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 -0.16 -0.03 8 1 0.01 0.00 0.00 0.06 -0.01 -0.01 -0.24 -0.19 0.07 9 6 -0.04 -0.03 -0.03 0.05 0.03 0.03 -0.03 -0.03 -0.02 10 1 0.42 0.24 -0.09 -0.43 -0.21 0.09 -0.10 0.03 0.01 11 1 0.16 0.10 0.47 -0.15 -0.10 -0.47 -0.21 0.19 -0.08 12 6 0.04 -0.03 -0.03 0.05 -0.03 -0.03 -0.03 0.03 0.02 13 1 -0.16 0.10 0.47 -0.15 0.10 0.47 -0.21 -0.19 0.08 14 1 -0.42 0.24 -0.09 -0.43 0.21 -0.09 -0.10 -0.03 -0.01 28 29 30 A A A Frequencies -- 1724.2933 2979.8676 2991.0246 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3927 5.6235 5.6396 IR Inten -- 0.5248 14.8653 63.0663 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.25 0.15 -0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 3 6 -0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.29 0.12 0.02 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 6 -0.04 -0.01 0.00 -0.01 0.00 -0.05 -0.02 -0.01 -0.05 10 1 -0.07 -0.01 0.01 0.10 0.02 0.69 0.09 0.01 0.68 11 1 -0.12 0.03 -0.11 0.04 0.03 -0.04 0.13 0.08 -0.09 12 6 0.04 -0.01 0.00 -0.01 0.00 0.05 0.02 -0.01 -0.05 13 1 0.12 0.03 -0.11 0.04 -0.03 0.04 -0.13 0.08 -0.09 14 1 0.07 -0.01 0.01 0.10 -0.02 -0.69 -0.09 0.01 0.68 31 32 33 A A A Frequencies -- 3075.6347 3075.9589 3166.1228 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3623 41.9952 0.2029 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 0.00 0.04 0.00 2 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.42 0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 -0.09 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 -0.09 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 8 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 0.05 9 6 -0.04 -0.03 0.04 0.04 0.03 -0.03 0.00 0.00 0.00 10 1 -0.03 -0.01 -0.16 0.02 0.01 0.05 0.00 0.00 0.00 11 1 0.52 0.33 -0.28 -0.54 -0.35 0.29 -0.02 -0.01 0.01 12 6 0.04 -0.03 0.04 0.04 -0.03 0.03 0.00 0.00 0.00 13 1 -0.53 0.34 -0.29 -0.53 0.34 -0.29 0.02 -0.01 0.01 14 1 0.03 -0.01 -0.16 0.02 -0.01 -0.04 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3173.2058 3187.6904 3197.0601 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6161 IR Inten -- 7.3263 58.2531 23.5407 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.01 0.00 -0.05 0.01 0.00 0.04 0.00 2 1 0.00 0.57 -0.06 0.00 0.55 -0.06 0.00 -0.40 0.05 3 6 -0.03 0.02 -0.01 0.04 -0.01 0.01 -0.05 0.02 -0.01 4 1 0.35 -0.19 0.06 -0.38 0.19 -0.07 0.50 -0.27 0.09 5 6 -0.03 -0.02 0.01 -0.04 -0.01 0.01 -0.05 -0.02 0.01 6 1 0.35 0.19 -0.06 0.38 0.19 -0.07 0.50 0.27 -0.09 7 6 0.00 0.05 -0.01 0.00 -0.05 0.01 0.00 -0.04 0.00 8 1 0.00 -0.57 0.06 0.00 0.56 -0.06 0.00 0.40 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 0.03 0.02 -0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.02 0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03708 358.00147 674.92194 X 1.00000 -0.00001 0.00000 Y 0.00001 1.00000 -0.00110 Z 0.00000 0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04116 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.07 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.38 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.90 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.60 2480.87 4287.36 4303.41 4425.15 4425.61 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328043D-43 -43.484070 -100.125771 Total V=0 0.994786D+13 12.997730 29.928379 Vib (Bot) 0.110805D-55 -55.955442 -128.842166 Vib (Bot) 1 0.105820D+01 0.024568 0.056570 Vib (Bot) 2 0.631469D+00 -0.199648 -0.459706 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057055 Vib (Bot) 4 0.310962D+00 -0.507292 -1.168084 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336014D+01 0.526358 1.211983 Vib (V=0) 1 0.167038D+01 0.222815 0.513051 Vib (V=0) 2 0.130545D+01 0.115761 0.266550 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085086 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021772 11.563058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017379 -0.000000523 -0.000000601 2 1 0.000001285 0.000000439 -0.000003190 3 6 -0.000008588 -0.000016369 0.000000506 4 1 0.000001700 0.000001701 -0.000001677 5 6 -0.000008403 0.000017470 -0.000000822 6 1 0.000001153 -0.000002179 0.000001856 7 6 0.000017622 -0.000000414 0.000000886 8 1 0.000001290 -0.000000497 0.000003145 9 6 -0.000018663 0.000011122 -0.000007125 10 1 0.000001336 -0.000002202 0.000004148 11 1 0.000005524 0.000000538 -0.000000988 12 6 -0.000018716 -0.000010348 0.000006832 13 1 0.000005751 -0.000000869 0.000001096 14 1 0.000001330 0.000002132 -0.000004065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018716 RMS 0.000007738 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012822 RMS 0.000003318 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 --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25969 0.27280 0.28426 Eigenvalues --- 0.31774 0.31910 0.32924 0.33641 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56511 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 77.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018813 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R2 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R3 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R4 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R5 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R6 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R7 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R8 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R9 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R10 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R11 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R12 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R13 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R14 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 A1 2.10849 0.00000 0.00000 -0.00001 -0.00001 2.10848 A2 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A3 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A4 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A5 2.10687 0.00000 0.00000 0.00001 0.00001 2.10689 A6 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A7 2.06907 0.00000 0.00000 -0.00003 -0.00003 2.06903 A8 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A9 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A10 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A11 2.10146 0.00000 0.00000 0.00005 0.00005 2.10151 A12 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A13 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A14 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A15 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A16 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A17 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A18 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A19 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A20 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A21 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A22 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A23 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A24 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 D1 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D2 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D3 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D4 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D5 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D6 0.53607 0.00000 0.00000 0.00025 0.00025 0.53632 D7 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D8 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D9 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D10 -0.52510 0.00000 0.00000 0.00023 0.00023 -0.52487 D11 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D12 0.24079 0.00000 0.00000 -0.00014 -0.00014 0.24065 D13 0.20058 0.00000 0.00000 -0.00013 -0.00013 0.20045 D14 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D15 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D16 0.03376 0.00000 0.00000 0.00000 0.00000 0.03376 D17 -0.01601 0.00000 0.00000 0.00000 0.00000 -0.01601 D18 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D19 -0.52510 0.00000 0.00000 0.00023 0.00023 -0.52487 D20 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D21 1.58535 0.00000 0.00000 0.00031 0.00031 1.58566 D22 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D23 0.53607 0.00000 0.00000 0.00025 0.00025 0.53632 D24 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D25 0.73683 0.00000 0.00000 -0.00034 -0.00034 0.73648 D26 2.89512 0.00000 0.00000 -0.00039 -0.00039 2.89474 D27 -1.36246 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D28 -1.36246 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D29 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D30 2.82143 0.00000 0.00000 -0.00040 -0.00040 2.82103 D31 2.89512 0.00000 0.00000 -0.00039 -0.00039 2.89474 D32 -1.22977 0.00000 0.00000 -0.00043 -0.00043 -1.23019 D33 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000620 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-4.777762D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5123 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0878 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4672 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0878 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3433 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(7,12) 1.5123 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1036 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0964 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5397 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0964 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1036 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.8078 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.6676 -DE/DX = 0.0 ! ! A3 A(3,1,9) 120.405 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.7262 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.715 -DE/DX = 0.0 ! ! A6 A(4,3,5) 118.5486 -DE/DX = 0.0 ! ! A7 A(3,5,6) 118.5487 -DE/DX = 0.0 ! ! A8 A(3,5,7) 120.7151 -DE/DX = 0.0 ! ! A9 A(6,5,7) 120.7261 -DE/DX = 0.0 ! ! A10 A(5,7,8) 120.8079 -DE/DX = 0.0 ! ! A11 A(5,7,12) 120.4049 -DE/DX = 0.0 ! ! A12 A(8,7,12) 118.6677 -DE/DX = 0.0 ! ! A13 A(1,9,10) 108.4324 -DE/DX = 0.0 ! ! A14 A(1,9,11) 110.8646 -DE/DX = 0.0 ! ! A15 A(1,9,12) 111.9048 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9697 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5316 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9451 -DE/DX = 0.0 ! ! A19 A(7,12,9) 111.9048 -DE/DX = 0.0 ! ! A20 A(7,12,13) 110.8645 -DE/DX = 0.0 ! ! A21 A(7,12,14) 108.4323 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.9451 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.5317 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9697 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.9169 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 177.9059 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) -176.8888 -DE/DX = 0.0 ! ! D4 D(9,1,3,5) 1.9341 -DE/DX = 0.0 ! ! D5 D(2,1,9,10) -85.2228 -DE/DX = 0.0 ! ! D6 D(2,1,9,11) 30.7147 -DE/DX = 0.0 ! ! D7 D(2,1,9,12) 153.8572 -DE/DX = 0.0 ! ! D8 D(3,1,9,10) 90.8342 -DE/DX = 0.0 ! ! D9 D(3,1,9,11) -153.2283 -DE/DX = 0.0 ! ! D10 D(3,1,9,12) -30.0857 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -167.3555 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) 13.7963 -DE/DX = 0.0 ! ! D13 D(4,3,5,6) 11.4925 -DE/DX = 0.0 ! ! D14 D(4,3,5,7) -167.3557 -DE/DX = 0.0 ! ! D15 D(3,5,7,8) 177.9059 -DE/DX = 0.0 ! ! D16 D(3,5,7,12) 1.9342 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) -0.9171 -DE/DX = 0.0 ! ! D18 D(6,5,7,12) -176.8888 -DE/DX = 0.0 ! ! D19 D(5,7,12,9) -30.0859 -DE/DX = 0.0 ! ! D20 D(5,7,12,13) -153.2285 -DE/DX = 0.0 ! ! D21 D(5,7,12,14) 90.8341 -DE/DX = 0.0 ! ! D22 D(8,7,12,9) 153.8572 -DE/DX = 0.0 ! ! D23 D(8,7,12,13) 30.7146 -DE/DX = 0.0 ! ! D24 D(8,7,12,14) -85.2228 -DE/DX = 0.0 ! ! D25 D(1,9,12,7) 42.2172 -DE/DX = 0.0 ! ! D26 D(1,9,12,13) 165.8784 -DE/DX = 0.0 ! ! D27 D(1,9,12,14) -78.0634 -DE/DX = 0.0 ! ! D28 D(10,9,12,7) -78.0634 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 45.5979 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 161.6561 -DE/DX = 0.0 ! ! D31 D(11,9,12,7) 165.8784 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -70.4604 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 20:01:25 2017.