Entering Gaussian System, Link 0=g03 Input=b0008.gjf Output=b0008.log Initial command: l1.exe .\gxx.inp b0008.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4012. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 16-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------------ 1,3-Cyclohexadiene ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.2811 0.07464 -0.63328 C -1.27127 0.07901 0.70999 C -0.00659 0.15476 1.44999 C 1.16579 -0.05354 0.8282 C 1.20037 -0.41392 -0.63993 C 0.01167 0.19219 -1.40877 H -2.21938 0.05292 -1.18345 H -2.20159 0.04573 1.27268 H -0.04031 0.3644 2.51682 H 2.10183 -0.03141 1.38214 H 2.14383 -0.09485 -1.09828 H 1.17582 -1.51363 -0.72991 H 0.2052 1.26099 -1.60444 H -0.07854 -0.28298 -2.39269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.281105 0.074636 -0.633283 2 6 0 -1.271274 0.079009 0.709989 3 6 0 -0.006588 0.154761 1.449990 4 6 0 1.165794 -0.053541 0.828196 5 6 0 1.200365 -0.413920 -0.639929 6 6 0 0.011665 0.192193 -1.408774 7 1 0 -2.219381 0.052919 -1.183448 8 1 0 -2.201587 0.045730 1.272681 9 1 0 -0.040315 0.364402 2.516819 10 1 0 2.101830 -0.031407 1.382145 11 1 0 2.143832 -0.094850 -1.098277 12 1 0 1.175824 -1.513632 -0.729913 13 1 0 0.205196 1.260989 -1.604442 14 1 0 -0.078543 -0.282976 -2.392692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343316 0.000000 3 C 2.443530 1.467232 0.000000 4 C 2.853010 2.443531 1.343316 0.000000 5 C 2.529115 2.859066 2.479495 1.512104 0.000000 6 C 1.512104 2.479496 2.859067 2.529116 1.539968 7 H 1.087894 2.117709 3.441194 3.939220 3.493997 8 H 2.116795 1.087755 2.204846 3.398040 3.929712 9 H 3.398039 2.204846 1.087755 2.116796 3.479962 10 H 3.939219 3.441194 2.117709 1.087894 2.246718 11 H 3.460511 3.868204 3.343692 2.160917 1.096366 12 H 2.927188 3.255474 2.988914 2.135338 1.103660 13 H 2.135339 2.988918 3.255479 2.927194 2.173929 14 H 2.160916 3.343691 3.868203 3.460511 2.173690 6 7 8 9 10 6 C 0.000000 7 H 2.246717 0.000000 8 H 3.479962 2.456203 0.000000 9 H 3.929712 4.305499 2.514067 0.000000 10 H 3.493997 5.026156 4.305500 2.456204 0.000000 11 H 2.173692 4.366545 4.952158 4.248568 2.481588 12 H 2.173926 3.766589 4.224795 3.943003 2.741399 13 H 1.103660 2.741394 3.943005 4.224800 3.766591 14 H 1.096366 2.481589 4.248567 4.952157 4.366544 11 12 13 14 11 H 0.000000 12 H 1.756609 0.000000 13 H 2.419259 3.066829 0.000000 14 H 2.578731 2.419253 1.756609 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 0.113709 1.425052 0.064380 2 6 0 1.260259 0.726228 0.103940 3 6 0 1.260274 -0.726203 -0.103939 4 6 0 0.113738 -1.425050 -0.064381 5 6 0 -1.195334 -0.731847 0.239360 6 6 0 -1.195349 0.731823 -0.239360 7 1 0 0.115907 2.506306 0.184373 8 1 0 2.211019 1.227322 0.271787 9 1 0 2.211044 -1.227277 -0.271788 10 1 0 0.115958 -2.506304 -0.184381 11 1 0 -2.036838 -1.272167 -0.210021 12 1 0 -1.361997 -0.763363 1.329909 13 1 0 -1.362017 0.763339 -1.329908 14 1 0 -2.036863 1.272124 0.210026 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0543444 5.0410794 2.6735223 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.214879244709 2.692958115587 0.121660882291 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 0.214879244709 2.692958115587 0.121660882291 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 0.214879244709 2.692958115587 0.121660882291 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.214879244709 2.692958115587 0.121660882291 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.381544924244 1.372372774224 0.196418466134 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.381544924244 1.372372774224 0.196418466134 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.381544924244 1.372372774224 0.196418466134 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.381544924244 1.372372774224 0.196418466134 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.381572751709 -1.372324693875 -0.196416285326 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.381572751709 -1.372324693875 -0.196416285326 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.381572751709 -1.372324693875 -0.196416285326 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.381572751709 -1.372324693875 -0.196416285326 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 0.214934308542 -2.692955126783 -0.121662302983 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 0.214934308542 -2.692955126783 -0.121662302983 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 0.214934308542 -2.692955126783 -0.121662302983 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 0.214934308542 -2.692955126783 -0.121662302983 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.258853362596 -1.382990057230 0.452324987308 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -2.258853362596 -1.382990057230 0.452324987308 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -2.258853362596 -1.382990057230 0.452324987308 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.258853362596 -1.382990057230 0.452324987308 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.258882798044 1.382944509330 -0.452324678789 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -2.258882798044 1.382944509330 -0.452324678789 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -2.258882798044 1.382944509330 -0.452324678789 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.258882798044 1.382944509330 -0.452324678789 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.219032591172 4.736232888274 0.348414344283 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.219032591172 4.736232888274 0.348414344283 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 4.178219842229 2.319303346371 0.513603279574 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 4.178219842229 2.319303346371 0.513603279574 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 4.178267651538 -2.319216501900 -0.513605396658 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 4.178267651538 -2.319216501900 -0.513605396658 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.219128708988 -4.736227862846 -0.348428683402 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.219128708988 -4.736227862846 -0.348428683402 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.849065325701 -2.404046571082 -0.396882675269 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -3.849065325701 -2.404046571082 -0.396882675269 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.573801862917 -1.442546311134 2.513162985777 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -2.573801862917 -1.442546311134 2.513162985777 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.573839174913 1.442502371839 -2.513161625062 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 -2.573839174913 1.442502371839 -2.513161625062 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.849112841782 2.403965512958 0.396891358948 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 -3.849112841782 2.403965512958 0.396891358948 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5549789062 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess 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 of the initial guess is 1-A. 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(RB+HF-LYP) = -233.418936323 A.U. after 13 cycles Convg = 0.7924D-08 -V/T = 2.0102 S**2 = 0.0000 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 45 IRICut= 45 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 45 degrees of freedom in the 1st order CPHF. 42 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. 42 vectors were produced by pass 1. 42 vectors were produced by pass 2. 42 vectors were produced by pass 3. 42 vectors were produced by pass 4. 22 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.34D-15 Conv= 1.00D-12. Inverted reduced A of dimension 235 with in-core refinement. Isotropic polarizability for W= 0.000000 57.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 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 -- -10.18494 -10.18474 -10.18128 -10.18127 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83030 -0.73480 -0.73436 -0.61260 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48280 -0.43746 -0.41430 Alpha occ. eigenvalues -- -0.40956 -0.38579 -0.36472 -0.32816 -0.31320 Alpha occ. eigenvalues -- -0.29946 -0.20552 Alpha virt. eigenvalues -- -0.01711 0.08744 0.09760 0.13979 0.14118 Alpha virt. eigenvalues -- 0.15341 0.16860 0.17385 0.19452 0.21217 Alpha virt. eigenvalues -- 0.23451 0.25642 0.26987 0.34213 0.40900 Alpha virt. eigenvalues -- 0.48251 0.48784 0.53088 0.55206 0.58243 Alpha virt. eigenvalues -- 0.58620 0.60161 0.60875 0.63737 0.64305 Alpha virt. eigenvalues -- 0.64843 0.66194 0.72434 0.73465 0.76572 Alpha virt. eigenvalues -- 0.83401 0.85030 0.85172 0.86527 0.87671 Alpha virt. eigenvalues -- 0.90949 0.91249 0.94330 0.95274 0.96501 Alpha virt. eigenvalues -- 1.06363 1.06653 1.08595 1.16678 1.25056 Alpha virt. eigenvalues -- 1.34574 1.38562 1.41078 1.50865 1.51735 Alpha virt. eigenvalues -- 1.57947 1.59799 1.70393 1.72746 1.85276 Alpha virt. eigenvalues -- 1.86117 1.90178 1.93386 1.94346 2.00719 Alpha virt. eigenvalues -- 2.03640 2.05508 2.18127 2.18773 2.22658 Alpha virt. eigenvalues -- 2.23830 2.32797 2.38316 2.38950 2.52021 Alpha virt. eigenvalues -- 2.53038 2.56007 2.60921 2.67920 2.69185 Alpha virt. eigenvalues -- 2.74440 2.94607 3.17511 4.09913 4.16102 Alpha virt. eigenvalues -- 4.17199 4.37317 4.38668 4.60252 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18494 -10.18474 -10.18128 -10.18127 -10.17874 1 1 C 1S 0.02255 -0.02461 0.69734 -0.68907 -0.11427 2 2S 0.00083 -0.00112 0.03469 -0.03428 -0.00616 3 2PX 0.00013 -0.00007 -0.00008 0.00010 -0.00020 4 2PY 0.00013 0.00001 -0.00011 0.00010 0.00021 5 2PZ 0.00001 -0.00003 -0.00002 0.00005 0.00002 6 3S 0.00313 -0.00424 -0.01057 0.01065 0.00524 7 3PX -0.00192 0.00161 -0.00001 -0.00002 0.00117 8 3PY -0.00130 0.00170 0.00188 -0.00161 -0.00154 9 3PZ -0.00036 0.00042 0.00038 -0.00025 -0.00013 10 4XX -0.00050 0.00047 -0.00643 0.00642 0.00087 11 4YY -0.00030 0.00034 -0.00651 0.00643 0.00094 12 4ZZ -0.00040 0.00031 -0.00670 0.00660 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 C 1S 0.00111 -0.00182 0.11466 -0.10082 0.69262 17 2S -0.00011 -0.00019 0.00520 -0.00467 0.03442 18 2PX 0.00011 0.00001 0.00022 -0.00023 -0.00009 19 2PY 0.00001 0.00005 -0.00003 0.00019 0.00008 20 2PZ 0.00000 -0.00005 0.00003 0.00000 0.00000 21 3S 0.00037 0.00226 0.00256 -0.00298 -0.00823 22 3PX -0.00016 -0.00101 -0.00166 0.00202 0.00130 23 3PY 0.00034 -0.00138 0.00028 -0.00033 -0.00074 24 3PZ 0.00002 -0.00014 -0.00023 0.00017 0.00014 25 4XX 0.00000 -0.00005 -0.00124 0.00113 -0.00652 26 4YY 0.00001 -0.00001 -0.00130 0.00113 -0.00680 27 4ZZ -0.00011 -0.00004 -0.00125 0.00106 -0.00677 28 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 29 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 30 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 31 3 C 1S 0.00111 0.00182 0.11317 0.10248 0.69255 32 2S -0.00011 0.00019 0.00513 0.00474 0.03442 33 2PX 0.00011 -0.00001 0.00022 0.00023 -0.00009 34 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 35 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 36 3S 0.00037 -0.00226 0.00251 0.00301 -0.00823 37 3PX -0.00016 0.00101 -0.00163 -0.00204 0.00130 38 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 39 3PZ -0.00002 -0.00014 0.00022 0.00018 -0.00014 40 4XX 0.00000 0.00005 -0.00123 -0.00115 -0.00652 41 4YY 0.00001 0.00001 -0.00128 -0.00115 -0.00680 42 4ZZ -0.00011 0.00004 -0.00123 -0.00108 -0.00677 43 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 44 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 45 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 46 4 C 1S 0.02255 0.02461 0.68722 0.69916 -0.11427 47 2S 0.00083 0.00112 0.03418 0.03478 -0.00616 48 2PX 0.00013 0.00007 -0.00007 -0.00010 -0.00020 49 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 50 2PZ -0.00001 -0.00003 0.00002 0.00005 -0.00002 51 3S 0.00313 0.00424 -0.01041 -0.01081 0.00524 52 3PX -0.00192 -0.00161 -0.00001 0.00002 0.00117 53 3PY 0.00130 0.00170 -0.00186 -0.00164 0.00154 54 3PZ 0.00036 0.00042 -0.00038 -0.00025 0.00013 55 4XX -0.00050 -0.00047 -0.00633 -0.00651 0.00087 56 4YY -0.00030 -0.00034 -0.00641 -0.00652 0.00094 57 4ZZ -0.00040 -0.00031 -0.00660 -0.00670 0.00096 58 4XY 0.00007 0.00012 0.00011 0.00009 -0.00001 59 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 60 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 61 5 C 1S 0.70167 0.70191 -0.02246 -0.02490 0.00256 62 2S 0.03530 0.03572 -0.00135 -0.00125 0.00008 63 2PX 0.00008 0.00004 -0.00019 -0.00010 -0.00006 64 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 65 2PZ 0.00004 -0.00003 0.00000 0.00012 -0.00002 66 3S -0.01090 -0.01837 0.00278 0.00304 -0.00067 67 3PX -0.00104 -0.00116 0.00163 0.00118 -0.00021 68 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 69 3PZ -0.00020 0.00101 0.00015 -0.00065 0.00015 70 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 71 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 72 4ZZ -0.00634 -0.00616 0.00012 0.00021 -0.00004 73 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 74 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 75 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 76 6 C 1S 0.70181 -0.70178 -0.02282 0.02457 0.00256 77 2S 0.03531 -0.03572 -0.00137 0.00123 0.00008 78 2PX 0.00008 -0.00004 -0.00019 0.00010 -0.00006 79 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 80 2PZ -0.00004 -0.00003 0.00000 0.00012 0.00002 81 3S -0.01091 0.01837 0.00282 -0.00300 -0.00067 82 3PX -0.00104 0.00116 0.00165 -0.00115 -0.00021 83 3PY -0.00112 -0.00207 0.00004 -0.00056 -0.00004 84 3PZ 0.00020 0.00101 -0.00014 -0.00065 -0.00015 85 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 86 4YY -0.00661 0.00607 0.00003 -0.00005 0.00001 87 4ZZ -0.00635 0.00616 0.00013 -0.00020 -0.00004 88 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 89 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 90 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 91 7 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 92 2S 0.00037 -0.00020 0.00096 -0.00109 0.00008 93 8 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 94 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 95 9 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 96 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 97 10 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 98 2S 0.00037 0.00020 0.00095 0.00110 0.00008 99 11 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 100 2S 0.00174 0.00209 0.00044 -0.00024 0.00012 101 12 H 1S -0.00006 0.00022 -0.00024 -0.00008 0.00000 102 2S 0.00211 0.00196 0.00014 0.00040 -0.00006 103 13 H 1S -0.00006 -0.00022 -0.00025 0.00007 0.00000 104 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 105 14 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 106 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.17842 -0.83030 -0.73480 -0.73436 -0.61260 1 1 C 1S 0.10200 -0.09273 0.01517 -0.12679 -0.01451 2 2S 0.00551 0.17666 -0.02988 0.24688 0.02812 3 2PX 0.00014 0.01118 -0.10981 0.02202 0.16973 4 2PY -0.00014 -0.05460 0.01063 -0.02038 -0.00573 5 2PZ 0.00001 -0.00630 -0.01059 -0.00581 0.03159 6 3S -0.00800 0.11312 -0.02376 0.19778 0.04090 7 3PX -0.00095 -0.00119 -0.01982 -0.00003 0.04195 8 3PY 0.00296 -0.00354 0.00227 0.00035 -0.00747 9 3PZ 0.00020 -0.00043 -0.00184 -0.00086 0.00806 10 4XX -0.00066 0.00303 0.00195 0.00255 -0.00214 11 4YY -0.00076 0.00221 -0.00019 0.00092 0.00025 12 4ZZ -0.00088 -0.00972 0.00190 -0.01192 -0.00209 13 4XY -0.00005 -0.00075 0.00967 -0.00131 -0.00816 14 4XZ 0.00003 0.00182 0.00154 0.00232 -0.00231 15 4YZ 0.00001 0.00156 0.00077 0.00204 -0.00181 16 2 C 1S -0.69471 -0.09472 0.10588 -0.07314 -0.07806 17 2S -0.03505 0.18078 -0.20688 0.14543 0.15894 18 2PX 0.00018 -0.05350 -0.00092 -0.06341 -0.00990 19 2PY 0.00030 -0.02013 0.03760 0.08556 0.09623 20 2PZ 0.00005 -0.00797 0.00637 0.00081 0.01611 21 3S 0.01718 0.11811 -0.15157 0.09245 0.11544 22 3PX -0.00371 -0.00465 -0.00865 0.01138 0.02714 23 3PY -0.00300 -0.00393 0.00713 0.02163 0.03019 24 3PZ -0.00070 -0.00060 0.00037 0.00230 0.00817 25 4XX 0.00623 0.00269 0.00132 0.00646 0.00335 26 4YY 0.00607 0.00294 -0.00518 -0.00708 -0.00683 27 4ZZ 0.00651 -0.01016 0.01032 -0.00654 -0.00636 28 4XY 0.00015 -0.00048 -0.00095 -0.00506 0.00048 29 4XZ 0.00001 0.00140 -0.00129 0.00131 0.00073 30 4YZ -0.00008 0.00181 -0.00266 -0.00033 -0.00010 31 3 C 1S 0.69477 -0.09472 0.10588 0.07313 0.07806 32 2S 0.03505 0.18078 -0.20689 -0.14542 -0.15894 33 2PX -0.00018 -0.05350 -0.00091 0.06341 0.00990 34 2PY 0.00030 0.02013 -0.03759 0.08556 0.09623 35 2PZ 0.00005 0.00797 -0.00637 0.00081 0.01611 36 3S -0.01718 0.11811 -0.15157 -0.09244 -0.11544 37 3PX 0.00371 -0.00465 -0.00865 -0.01138 -0.02714 38 3PY -0.00300 0.00393 -0.00713 0.02163 0.03019 39 3PZ -0.00070 0.00060 -0.00037 0.00230 0.00817 40 4XX -0.00623 0.00269 0.00132 -0.00646 -0.00335 41 4YY -0.00607 0.00294 -0.00518 0.00708 0.00683 42 4ZZ -0.00651 -0.01016 0.01032 0.00654 0.00636 43 4XY 0.00015 0.00048 0.00095 -0.00506 0.00048 44 4XZ 0.00001 -0.00140 0.00129 0.00131 0.00073 45 4YZ 0.00008 0.00181 -0.00266 0.00033 0.00010 46 4 C 1S -0.10201 -0.09273 0.01518 0.12678 0.01451 47 2S -0.00551 0.17666 -0.02989 -0.24688 -0.02812 48 2PX -0.00014 0.01118 -0.10981 -0.02201 -0.16973 49 2PY -0.00014 0.05460 -0.01064 -0.02038 -0.00574 50 2PZ 0.00001 0.00630 0.01059 -0.00581 0.03159 51 3S 0.00800 0.11312 -0.02377 -0.19777 -0.04090 52 3PX 0.00095 -0.00119 -0.01982 0.00003 -0.04195 53 3PY 0.00296 0.00354 -0.00227 0.00035 -0.00747 54 3PZ 0.00020 0.00043 0.00184 -0.00086 0.00806 55 4XX 0.00066 0.00303 0.00195 -0.00255 0.00214 56 4YY 0.00076 0.00221 -0.00019 -0.00092 -0.00025 57 4ZZ 0.00088 -0.00972 0.00190 0.01192 0.00209 58 4XY -0.00005 0.00075 -0.00967 -0.00131 -0.00816 59 4XZ 0.00003 -0.00182 -0.00154 0.00232 -0.00231 60 4YZ -0.00001 0.00156 0.00077 -0.00204 0.00181 61 5 C 1S 0.00186 -0.08893 -0.11096 0.06276 -0.10244 62 2S 0.00027 0.16564 0.21505 -0.12114 0.20644 63 2PX -0.00004 0.03694 -0.02489 -0.04254 -0.01911 64 2PY 0.00000 0.01983 0.04040 0.06397 -0.09801 65 2PZ -0.00001 -0.01377 -0.01047 0.00032 0.04003 66 3S -0.00313 0.13095 0.18366 -0.10494 0.20499 67 3PX -0.00096 0.00844 -0.01143 -0.00689 -0.00978 68 3PY -0.00038 0.00474 0.00567 0.01382 -0.03517 69 3PZ 0.00051 0.00131 -0.00140 -0.00217 0.01678 70 4XX 0.00009 0.00171 -0.00510 -0.00599 0.00011 71 4YY 0.00005 0.00109 0.00325 0.00634 -0.01019 72 4ZZ 0.00003 -0.00287 0.00019 0.00082 0.00340 73 4XY 0.00000 -0.00029 0.00218 0.00385 0.00312 74 4XZ 0.00002 -0.00126 0.00145 0.00135 0.00163 75 4YZ 0.00004 -0.00108 -0.00194 -0.00304 0.00531 76 6 C 1S -0.00186 -0.08893 -0.11096 -0.06275 0.10244 77 2S -0.00027 0.16564 0.21506 0.12113 -0.20644 78 2PX 0.00004 0.03694 -0.02489 0.04254 0.01911 79 2PY 0.00000 -0.01983 -0.04039 0.06397 -0.09801 80 2PZ -0.00001 0.01377 0.01047 0.00032 0.04003 81 3S 0.00313 0.13095 0.18366 0.10493 -0.20499 82 3PX 0.00096 0.00844 -0.01143 0.00689 0.00978 83 3PY -0.00038 -0.00474 -0.00567 0.01382 -0.03517 84 3PZ 0.00051 -0.00131 0.00140 -0.00217 0.01678 85 4XX -0.00009 0.00171 -0.00510 0.00599 -0.00011 86 4YY -0.00005 0.00109 0.00325 -0.00635 0.01019 87 4ZZ -0.00003 -0.00287 0.00019 -0.00082 -0.00340 88 4XY 0.00000 0.00029 -0.00218 0.00386 0.00312 89 4XZ 0.00002 0.00126 -0.00145 0.00135 0.00163 90 4YZ -0.00004 -0.00108 -0.00194 0.00304 -0.00531 91 7 H 1S -0.00006 0.03673 -0.00649 0.07585 0.00981 92 2S -0.00021 0.00377 -0.00150 0.01735 0.00454 93 8 H 1S 0.00029 0.03726 -0.06327 0.04173 0.07659 94 2S -0.00046 0.00411 -0.01427 0.00203 0.02252 95 9 H 1S -0.00029 0.03726 -0.06327 -0.04172 -0.07659 96 2S 0.00046 0.00411 -0.01427 -0.00203 -0.02252 97 10 H 1S 0.00006 0.03673 -0.00649 -0.07585 -0.00981 98 2S 0.00021 0.00377 -0.00150 -0.01735 -0.00454 99 11 H 1S 0.00007 0.04002 0.07235 -0.03994 0.09783 100 2S 0.00016 0.00579 0.01532 -0.00891 0.03807 101 12 H 1S 0.00009 0.04332 0.06718 -0.03751 0.09612 102 2S -0.00010 0.00153 0.01504 -0.00567 0.03498 103 13 H 1S -0.00009 0.04332 0.06718 0.03751 -0.09612 104 2S 0.00010 0.00153 0.01504 0.00567 -0.03498 105 14 H 1S -0.00007 0.04002 0.07235 0.03994 -0.09783 106 2S -0.00016 0.00579 0.01532 0.00891 -0.03807 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.58238 -0.50040 -0.48280 -0.43746 -0.41430 1 1 C 1S -0.10329 -0.00586 -0.05687 0.03448 0.00300 2 2S 0.21138 0.01184 0.11856 -0.07084 -0.00598 3 2PX 0.00130 0.00203 -0.08354 -0.03731 0.27044 4 2PY 0.07477 0.20788 0.10827 -0.03179 -0.04611 5 2PZ 0.00624 0.02118 0.04343 0.07507 0.05628 6 3S 0.17229 0.02910 0.11528 -0.10340 -0.02987 7 3PX -0.00831 0.00590 -0.03553 -0.01068 0.08442 8 3PY 0.04483 0.06815 0.04815 -0.00753 -0.00275 9 3PZ 0.00376 0.00616 0.01985 0.03949 0.02417 10 4XX -0.00763 0.00299 -0.01062 0.00990 0.00254 11 4YY 0.00451 0.00145 0.00980 -0.00515 -0.00417 12 4ZZ -0.00833 0.00009 -0.00560 0.00069 -0.00051 13 4XY 0.00054 0.00132 0.00227 0.00106 -0.00536 14 4XZ 0.00060 0.00044 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0.23503 9 3PZ 0.41585 10 4XX 0.00015 11 4YY 0.01411 12 4ZZ -0.02353 13 4XY 0.00951 14 4XZ 0.00646 15 4YZ 0.00195 16 2 C 1S 1.99184 17 2S 0.70864 18 2PX 0.75980 19 2PY 0.73305 20 2PZ 0.57771 21 3S 0.50232 22 3PX 0.20186 23 3PY 0.20060 24 3PZ 0.43067 25 4XX 0.01006 26 4YY 0.00173 27 4ZZ -0.02347 28 4XY 0.01196 29 4XZ 0.00384 30 4YZ 0.00533 31 3 C 1S 1.99184 32 2S 0.70864 33 2PX 0.75980 34 2PY 0.73306 35 2PZ 0.57771 36 3S 0.50232 37 3PX 0.20186 38 3PY 0.20060 39 3PZ 0.43067 40 4XX 0.01006 41 4YY 0.00173 42 4ZZ -0.02347 43 4XY 0.01196 44 4XZ 0.00384 45 4YZ 0.00533 46 4 C 1S 1.99186 47 2S 0.70787 48 2PX 0.74283 49 2PY 0.73835 50 2PZ 0.56637 51 3S 0.53284 52 3PX 0.18338 53 3PY 0.23503 54 3PZ 0.41585 55 4XX 0.00015 56 4YY 0.01411 57 4ZZ -0.02353 58 4XY 0.00951 59 4XZ 0.00646 60 4YZ 0.00195 61 5 C 1S 1.99208 62 2S 0.68028 63 2PX 0.70628 64 2PY 0.69353 65 2PZ 0.71188 66 3S 0.59799 67 3PX 0.30104 68 3PY 0.25617 69 3PZ 0.33252 70 4XX 0.00163 71 4YY -0.00285 72 4ZZ 0.00723 73 4XY 0.01051 74 4XZ 0.00563 75 4YZ 0.00492 76 6 C 1S 1.99208 77 2S 0.68028 78 2PX 0.70628 79 2PY 0.69353 80 2PZ 0.71188 81 3S 0.59799 82 3PX 0.30104 83 3PY 0.25616 84 3PZ 0.33252 85 4XX 0.00163 86 4YY -0.00285 87 4ZZ 0.00723 88 4XY 0.01051 89 4XZ 0.00563 90 4YZ 0.00492 91 7 H 1S 0.53226 92 2S 0.34175 93 8 H 1S 0.53344 94 2S 0.34384 95 9 H 1S 0.53344 96 2S 0.34384 97 10 H 1S 0.53226 98 2S 0.34175 99 11 H 1S 0.53049 100 2S 0.32995 101 12 H 1S 0.52574 102 2S 0.32474 103 13 H 1S 0.52574 104 2S 0.32474 105 14 H 1S 0.53049 106 2S 0.32995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934072 0.665110 -0.032206 -0.039837 -0.028005 0.371988 2 C 0.665110 4.826543 0.435991 -0.032206 -0.027377 -0.035410 3 C -0.032206 0.435991 4.826543 0.665110 -0.035410 -0.027377 4 C -0.039837 -0.032206 0.665110 4.934072 0.371988 -0.028005 5 C -0.028005 -0.027377 -0.035410 0.371988 5.031111 0.372859 6 C 0.371988 -0.035410 -0.027377 -0.028005 0.372859 5.031111 7 H 0.361432 -0.035832 0.005069 0.000277 0.003780 -0.051555 8 H -0.050020 0.361585 -0.047878 0.005830 -0.000093 0.006482 9 H 0.005830 -0.047878 0.361585 -0.050020 0.006482 -0.000093 10 H 0.000277 0.005069 -0.035832 0.361432 -0.051555 0.003779 11 H 0.003793 0.000777 0.003137 -0.029608 0.364908 -0.032890 12 H 0.001466 0.003799 -0.007362 -0.041274 0.359901 -0.036866 13 H -0.041274 -0.007362 0.003799 0.001466 -0.036866 0.359900 14 H -0.029608 0.003137 0.000777 0.003793 -0.032890 0.364908 7 8 9 10 11 12 1 C 0.361432 -0.050020 0.005830 0.000277 0.003793 0.001466 2 C -0.035832 0.361585 -0.047878 0.005069 0.000777 0.003799 3 C 0.005069 -0.047878 0.361585 -0.035832 0.003137 -0.007362 4 C 0.000277 0.005830 -0.050020 0.361432 -0.029608 -0.041274 5 C 0.003780 -0.000093 0.006482 -0.051555 0.364908 0.359901 6 C -0.051555 0.006482 -0.000093 0.003779 -0.032890 -0.036866 7 H 0.600750 -0.008028 -0.000167 0.000013 -0.000140 0.000034 8 H -0.008028 0.614987 -0.005108 -0.000167 0.000009 0.000007 9 H -0.000167 -0.005108 0.614987 -0.008028 -0.000148 -0.000178 10 H 0.000013 -0.000167 -0.008028 0.600750 -0.004156 0.002536 11 H -0.000140 0.000009 -0.000148 -0.004156 0.599587 -0.037764 12 H 0.000034 0.000007 -0.000178 0.002536 -0.037764 0.606479 13 H 0.002536 -0.000178 0.000007 0.000034 -0.006994 0.006692 14 H -0.004156 -0.000148 0.000009 -0.000140 -0.000070 -0.006994 13 14 1 C -0.041274 -0.029608 2 C -0.007362 0.003137 3 C 0.003799 0.000777 4 C 0.001466 0.003793 5 C -0.036866 -0.032890 6 C 0.359900 0.364908 7 H 0.002536 -0.004156 8 H -0.000178 -0.000148 9 H 0.000007 0.000009 10 H 0.000034 -0.000140 11 H -0.006994 -0.000070 12 H 0.006692 -0.006994 13 H 0.606479 -0.037764 14 H -0.037764 0.599587 Mulliken atomic charges: 1 1 C -0.123017 2 C -0.115947 3 C -0.115947 4 C -0.123017 5 C -0.298832 6 C -0.298831 7 H 0.125989 8 H 0.122722 9 H 0.122722 10 H 0.125989 11 H 0.139559 12 H 0.149525 13 H 0.149525 14 H 0.139559 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002972 2 C 0.006775 3 C 0.006775 4 C 0.002972 5 C -0.009747 6 C -0.009747 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.029364 2 C 0.000975 3 C 0.000975 4 C -0.029365 5 C 0.103939 6 C 0.103939 7 H -0.002534 8 H 0.001353 9 H 0.001353 10 H -0.002534 11 H -0.031015 12 H -0.043353 13 H -0.043353 14 H -0.031015 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.031898 2 C 0.002327 3 C 0.002328 4 C -0.031899 5 C 0.029571 6 C 0.029571 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 508.2909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3781 Y= 0.0000 Z= 0.0000 Tot= 0.3781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2377 YY= -34.5686 ZZ= -38.5583 XY= 0.0000 XZ= 0.0000 YZ= 0.3981 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5505 YY= 1.2196 ZZ= -2.7701 XY= 0.0000 XZ= 0.0000 YZ= 0.3981 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8058 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2145 XXY= 0.0001 XXZ= 0.0000 XZZ= -2.6634 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6641 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9310 YYYY= -295.5131 ZZZZ= -60.7948 XXXY= 0.0001 XXXZ= -0.0001 YYYX= -0.0001 YYYZ= 4.1195 ZZZX= 0.0000 ZZZY= -1.8267 XXYY= -102.1153 XXZZ= -65.2221 YYZZ= -67.0469 XXYZ= 2.9943 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185549789062D+02 E-N=-9.768992677518D+02 KE= 2.310702089234D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.18494 15.88207 2 (A)--O -10.18474 15.88738 3 (A)--O -10.18128 15.87902 4 (A)--O -10.18127 15.87918 5 (A)--O -10.17874 15.87883 6 (A)--O -10.17842 15.88618 7 (A)--O -0.83030 1.41968 8 (A)--O -0.73480 1.48039 9 (A)--O -0.73436 1.57067 10 (A)--O -0.61260 1.42257 11 (A)--O -0.58238 1.40412 12 (A)--O -0.50040 0.93323 13 (A)--O -0.48280 1.20497 14 (A)--O -0.43746 1.01720 15 (A)--O -0.41430 1.37528 16 (A)--O -0.40956 1.20134 17 (A)--O -0.38579 1.19595 18 (A)--O -0.36472 1.08999 19 (A)--O -0.32816 1.37263 20 (A)--O -0.31320 1.33349 21 (A)--O -0.29946 1.03506 22 (A)--O -0.20552 1.18588 23 (A)--V -0.01711 1.27496 24 (A)--V 0.08744 1.26395 25 (A)--V 0.09760 0.94962 26 (A)--V 0.13979 0.93037 27 (A)--V 0.14118 1.05860 28 (A)--V 0.15341 0.98835 29 (A)--V 0.16860 1.27072 30 (A)--V 0.17385 1.20896 31 (A)--V 0.19452 1.18421 32 (A)--V 0.21217 1.07785 33 (A)--V 0.23451 1.42643 34 (A)--V 0.25642 1.64195 35 (A)--V 0.26987 1.46700 36 (A)--V 0.34213 1.41372 37 (A)--V 0.40900 1.81746 38 (A)--V 0.48251 1.62917 39 (A)--V 0.48784 1.51731 40 (A)--V 0.53088 1.95295 41 (A)--V 0.55206 1.76344 42 (A)--V 0.58243 1.93906 43 (A)--V 0.58620 2.10646 44 (A)--V 0.60161 2.22427 45 (A)--V 0.60875 2.04478 46 (A)--V 0.63737 2.14153 47 (A)--V 0.64305 2.56085 48 (A)--V 0.64843 1.99862 49 (A)--V 0.66194 2.26915 50 (A)--V 0.72434 2.22916 51 (A)--V 0.73465 2.17615 52 (A)--V 0.76572 2.54207 53 (A)--V 0.83401 2.57937 54 (A)--V 0.85030 2.67014 55 (A)--V 0.85172 2.75590 56 (A)--V 0.86527 2.63927 57 (A)--V 0.87671 2.64778 58 (A)--V 0.90949 2.72545 59 (A)--V 0.91249 2.52458 60 (A)--V 0.94330 2.60822 61 (A)--V 0.95274 2.65434 62 (A)--V 0.96501 2.50651 63 (A)--V 1.06363 2.19310 64 (A)--V 1.06653 2.23300 65 (A)--V 1.08595 2.13278 66 (A)--V 1.16678 2.25966 67 (A)--V 1.25056 2.32580 68 (A)--V 1.34574 2.44459 69 (A)--V 1.38562 2.44140 70 (A)--V 1.41078 2.48075 71 (A)--V 1.50865 2.63752 72 (A)--V 1.51735 2.71242 73 (A)--V 1.57947 2.73473 74 (A)--V 1.59799 2.73991 75 (A)--V 1.70393 2.74182 76 (A)--V 1.72746 3.07643 77 (A)--V 1.85276 3.09804 78 (A)--V 1.86117 3.12110 79 (A)--V 1.90178 3.18133 80 (A)--V 1.93386 3.44882 81 (A)--V 1.94346 3.33764 82 (A)--V 2.00719 3.40290 83 (A)--V 2.03640 3.31880 84 (A)--V 2.05508 3.42607 85 (A)--V 2.18127 3.48367 86 (A)--V 2.18773 3.59961 87 (A)--V 2.22658 3.57747 88 (A)--V 2.23830 3.48786 89 (A)--V 2.32797 3.64933 90 (A)--V 2.38316 3.76468 91 (A)--V 2.38950 3.74327 92 (A)--V 2.52021 3.89892 93 (A)--V 2.53038 4.10001 94 (A)--V 2.56007 3.89545 95 (A)--V 2.60921 4.08507 96 (A)--V 2.67920 4.30165 97 (A)--V 2.69185 4.55260 98 (A)--V 2.74440 4.44323 99 (A)--V 2.94607 4.82477 100 (A)--V 3.17511 4.90298 101 (A)--V 4.09913 10.15725 102 (A)--V 4.16102 10.20160 103 (A)--V 4.17199 10.22618 104 (A)--V 4.37317 10.21743 105 (A)--V 4.38668 10.23153 106 (A)--V 4.60252 10.32428 Total kinetic energy from orbitals= 2.310702089233D+02 Exact polarizability: 69.207 0.000 69.211 0.000 1.580 34.736 Approx polarizability: 104.998 0.000 105.308 0.000 2.445 51.093 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012610 -0.000012195 0.000012842 2 6 -0.000015375 -0.000003666 -0.000020150 3 6 0.000025332 0.000001921 0.000003595 4 6 -0.000004323 0.000015501 0.000014820 5 6 -0.000006717 -0.000018117 -0.000025088 6 6 0.000026833 0.000014384 -0.000008670 7 1 -0.000002513 -0.000007593 0.000002260 8 1 0.000001154 -0.000004545 0.000002175 9 1 -0.000001955 0.000004647 -0.000000765 10 1 0.000000107 0.000007877 0.000002090 11 1 -0.000004692 0.000003606 0.000002923 12 1 0.000006833 0.000012466 0.000008081 13 1 -0.000011393 -0.000011683 -0.000000020 14 1 -0.000000679 -0.000002603 0.000005908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026833 RMS 0.000010996 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000013( 1) -0.000012( 15) 0.000013( 29) 2 C -0.000015( 2) -0.000004( 16) -0.000020( 30) 3 C 0.000025( 3) 0.000002( 17) 0.000004( 31) 4 C -0.000004( 4) 0.000016( 18) 0.000015( 32) 5 C -0.000007( 5) -0.000018( 19) -0.000025( 33) 6 C 0.000027( 6) 0.000014( 20) -0.000009( 34) 7 H -0.000003( 7) -0.000008( 21) 0.000002( 35) 8 H 0.000001( 8) -0.000005( 22) 0.000002( 36) 9 H -0.000002( 9) 0.000005( 23) -0.000001( 37) 10 H 0.000000( 10) 0.000008( 24) 0.000002( 38) 11 H -0.000005( 11) 0.000004( 25) 0.000003( 39) 12 H 0.000007( 12) 0.000012( 26) 0.000008( 40) 13 H -0.000011( 13) -0.000012( 27) 0.000000( 41) 14 H -0.000001( 14) -0.000003( 28) 0.000006( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000026833 RMS 0.000010996 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5549789062 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 218.5549789062 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -233.419341014 A.U. after 9 cycles Convg = 0.2663D-08 -V/T = 2.0102 S**2 = 0.0000 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 57.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18249 -10.18232 -10.18210 -10.18205 -10.18029 Alpha occ. eigenvalues -- -10.17998 -0.83030 -0.73474 -0.73423 -0.61183 Alpha occ. eigenvalues -- -0.58301 -0.50114 -0.48272 -0.43608 -0.41425 Alpha occ. eigenvalues -- -0.41033 -0.38517 -0.36263 -0.32790 -0.31278 Alpha occ. eigenvalues -- -0.30062 -0.20615 Alpha virt. eigenvalues -- -0.01781 0.08727 0.09698 0.14087 0.14123 Alpha virt. eigenvalues -- 0.15580 0.16758 0.17409 0.19317 0.21557 Alpha virt. eigenvalues -- 0.23523 0.25702 0.27054 0.34028 0.40952 Alpha virt. eigenvalues -- 0.48236 0.48744 0.53069 0.55268 0.58277 Alpha virt. eigenvalues -- 0.58438 0.60264 0.60804 0.63553 0.64444 Alpha virt. eigenvalues -- 0.64899 0.66097 0.72548 0.73386 0.76674 Alpha virt. eigenvalues -- 0.83331 0.85120 0.85362 0.86414 0.87469 Alpha virt. eigenvalues -- 0.91012 0.91438 0.94367 0.95432 0.96474 Alpha virt. eigenvalues -- 1.06274 1.06493 1.08734 1.16465 1.25081 Alpha virt. eigenvalues -- 1.34513 1.38624 1.41049 1.50763 1.51646 Alpha virt. eigenvalues -- 1.58023 1.59829 1.70520 1.72762 1.85264 Alpha virt. eigenvalues -- 1.86201 1.90192 1.93404 1.94350 2.00653 Alpha virt. eigenvalues -- 2.03642 2.05567 2.18085 2.18799 2.22778 Alpha virt. eigenvalues -- 2.23755 2.32814 2.38379 2.39152 2.52003 Alpha virt. eigenvalues -- 2.53112 2.55921 2.60811 2.68006 2.69140 Alpha virt. eigenvalues -- 2.74407 2.94532 3.17423 4.09787 4.16042 Alpha virt. eigenvalues -- 4.17287 4.37359 4.38689 4.60292 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932159 0.664955 -0.031920 -0.039540 -0.028171 0.372217 2 C 0.664955 4.832784 0.435045 -0.031920 -0.027254 -0.035887 3 C -0.031920 0.435045 4.832784 0.664955 -0.035887 -0.027254 4 C -0.039540 -0.031920 0.664955 4.932159 0.372217 -0.028171 5 C -0.028171 -0.027254 -0.035887 0.372217 5.029266 0.372477 6 C 0.372217 -0.035887 -0.027254 -0.028171 0.372477 5.029266 7 H 0.361467 -0.037071 0.005073 0.000282 0.003789 -0.050458 8 H -0.050519 0.359662 -0.049377 0.005886 -0.000093 0.006514 9 H 0.005886 -0.049377 0.359662 -0.050519 0.006514 -0.000093 10 H 0.000282 0.005073 -0.037071 0.361467 -0.050458 0.003789 11 H 0.003767 0.000767 0.003190 -0.029370 0.366814 -0.032508 12 H 0.001398 0.003769 -0.007276 -0.041288 0.361080 -0.036855 13 H -0.041288 -0.007276 0.003769 0.001398 -0.036855 0.361079 14 H -0.029370 0.003190 0.000767 0.003767 -0.032509 0.366814 7 8 9 10 11 12 1 C 0.361467 -0.050519 0.005886 0.000282 0.003767 0.001398 2 C -0.037071 0.359662 -0.049377 0.005073 0.000767 0.003769 3 C 0.005073 -0.049377 0.359662 -0.037071 0.003190 -0.007276 4 C 0.000282 0.005886 -0.050519 0.361467 -0.029370 -0.041288 5 C 0.003789 -0.000093 0.006514 -0.050458 0.366814 0.361080 6 C -0.050458 0.006514 -0.000093 0.003789 -0.032508 -0.036855 7 H 0.601073 -0.008167 -0.000170 0.000013 -0.000138 0.000033 8 H -0.008167 0.629117 -0.005221 -0.000170 0.000009 0.000005 9 H -0.000170 -0.005221 0.629118 -0.008167 -0.000149 -0.000181 10 H 0.000013 -0.000170 -0.008167 0.601073 -0.004182 0.002489 11 H -0.000138 0.000009 -0.000149 -0.004182 0.587632 -0.036527 12 H 0.000033 0.000005 -0.000181 0.002489 -0.036527 0.601252 13 H 0.002489 -0.000181 0.000005 0.000033 -0.006868 0.006564 14 H -0.004182 -0.000149 0.000009 -0.000138 -0.000089 -0.006868 13 14 1 C -0.041288 -0.029370 2 C -0.007276 0.003190 3 C 0.003769 0.000767 4 C 0.001398 0.003767 5 C -0.036855 -0.032509 6 C 0.361079 0.366814 7 H 0.002489 -0.004182 8 H -0.000181 -0.000149 9 H 0.000005 0.000009 10 H 0.000033 -0.000138 11 H -0.006868 -0.000089 12 H 0.006564 -0.006868 13 H 0.601251 -0.036527 14 H -0.036527 0.587632 Mulliken atomic charges: 1 1 C -0.121321 2 C -0.116460 3 C -0.116460 4 C -0.121321 5 C -0.300930 6 C -0.300930 7 H 0.125969 8 H 0.112683 9 H 0.112682 10 H 0.125969 11 H 0.147652 12 H 0.152407 13 H 0.152407 14 H 0.147653 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004647 2 C -0.003777 3 C -0.003778 4 C 0.004647 5 C -0.000870 6 C -0.000870 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.023727 2 C -0.002580 3 C -0.002579 4 C -0.023728 5 C 0.098321 6 C 0.098320 7 H -0.002607 8 H -0.006983 9 H -0.006983 10 H -0.002606 11 H -0.023327 12 H -0.039097 13 H -0.039097 14 H -0.023327 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.026333 2 C -0.009563 3 C -0.009563 4 C -0.026334 5 C 0.035897 6 C 0.035897 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 508.2900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7106 Y= 0.0000 Z= 0.0000 Tot= 0.7106 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3175 YY= -34.5209 ZZ= -38.5250 XY= 0.0000 XZ= 0.0000 YZ= 0.3822 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4703 YY= 1.2669 ZZ= -2.7372 XY= 0.0000 XZ= 0.0000 YZ= 0.3822 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8781 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.8488 XXY= 0.0001 XXZ= 0.0000 XZZ= -2.9230 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6130 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.6350 YYYY= -295.2787 ZZZZ= -60.6170 XXXY= 0.0001 XXXZ= -0.0001 YYYX= -0.0001 YYYZ= 4.0793 ZZZX= 0.0000 ZZZY= -1.8959 XXYY= -102.2598 XXZZ= -65.1780 YYZZ= -66.9698 XXYZ= 2.8933 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185549789062D+02 E-N=-9.769043239993D+02 KE= 2.310702490690D+02 Exact polarizability: 69.280 0.000 69.212 0.000 1.583 34.672 Approx polarizability: 105.070 0.000 105.310 0.000 2.440 51.020 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157273 -0.000053766 -0.000199100 2 6 -0.000054199 -0.000101420 -0.000057801 3 6 -0.000053983 0.000101288 0.000057741 4 6 -0.000157208 0.000054275 0.000198857 5 6 -0.000165462 -0.000087719 -0.000051306 6 6 -0.000165388 0.000087585 0.000051369 7 1 -0.000039210 0.000036598 0.000050791 8 1 0.000211371 0.000138124 0.000058984 9 1 0.000211288 -0.000138153 -0.000058942 10 1 -0.000039248 -0.000036763 -0.000050627 11 1 0.000179002 0.000152088 0.000142712 12 1 0.000025649 -0.000137317 -0.000156890 13 1 0.000025705 0.000137133 0.000156955 14 1 0.000178955 -0.000151954 -0.000142743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211371 RMS 0.000122233 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5549789062 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 218.5549789062 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -233.418778772 A.U. after 9 cycles Convg = 0.2680D-08 -V/T = 2.0102 S**2 = 0.0000 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 57.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18745 -10.18725 -10.18045 -10.18045 -10.17721 Alpha occ. eigenvalues -- -10.17689 -0.83038 -0.73536 -0.73404 -0.61341 Alpha occ. eigenvalues -- -0.58178 -0.49974 -0.48297 -0.43886 -0.41439 Alpha occ. eigenvalues -- -0.40879 -0.38645 -0.36684 -0.32836 -0.31354 Alpha occ. eigenvalues -- -0.29830 -0.20490 Alpha virt. eigenvalues -- -0.01642 0.08711 0.09787 0.13796 0.14155 Alpha virt. eigenvalues -- 0.15106 0.16984 0.17299 0.19683 0.20884 Alpha virt. eigenvalues -- 0.23396 0.25585 0.26925 0.34393 0.40848 Alpha virt. eigenvalues -- 0.48265 0.48820 0.53099 0.55138 0.58204 Alpha virt. eigenvalues -- 0.58788 0.60069 0.60940 0.63917 0.64165 Alpha virt. eigenvalues -- 0.64797 0.66294 0.72320 0.73552 0.76473 Alpha virt. eigenvalues -- 0.83416 0.84924 0.84953 0.86700 0.87877 Alpha virt. eigenvalues -- 0.90889 0.91039 0.94337 0.95013 0.96634 Alpha virt. eigenvalues -- 1.06453 1.06812 1.08454 1.16889 1.25030 Alpha virt. eigenvalues -- 1.34634 1.38498 1.41102 1.50964 1.51821 Alpha virt. eigenvalues -- 1.57869 1.59768 1.70267 1.72727 1.85282 Alpha virt. eigenvalues -- 1.86030 1.90160 1.93366 1.94343 2.00784 Alpha virt. eigenvalues -- 2.03637 2.05450 2.18167 2.18743 2.22535 Alpha virt. eigenvalues -- 2.23906 2.32776 2.38255 2.38747 2.52037 Alpha virt. eigenvalues -- 2.52962 2.56092 2.61028 2.67834 2.69227 Alpha virt. eigenvalues -- 2.74472 2.94681 3.17598 4.10033 4.16160 Alpha virt. eigenvalues -- 4.17110 4.37276 4.38642 4.60214 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.936290 0.665090 -0.032473 -0.040149 -0.027824 0.371574 2 C 0.665090 4.820639 0.436914 -0.032473 -0.027518 -0.034910 3 C -0.032473 0.436914 4.820639 0.665090 -0.034910 -0.027518 4 C -0.040149 -0.032473 0.665090 4.936289 0.371575 -0.027824 5 C -0.027824 -0.027518 -0.034910 0.371575 5.033403 0.373194 6 C 0.371574 -0.034910 -0.027518 -0.027824 0.373194 5.033404 7 H 0.361400 -0.034596 0.005066 0.000272 0.003771 -0.052666 8 H -0.049524 0.363298 -0.046427 0.005775 -0.000093 0.006452 9 H 0.005775 -0.046427 0.363298 -0.049524 0.006452 -0.000093 10 H 0.000272 0.005066 -0.034596 0.361400 -0.052666 0.003771 11 H 0.003819 0.000787 0.003080 -0.029837 0.362813 -0.033267 12 H 0.001535 0.003831 -0.007449 -0.041262 0.358661 -0.036877 13 H -0.041262 -0.007449 0.003831 0.001535 -0.036876 0.358661 14 H -0.029838 0.003080 0.000787 0.003819 -0.033267 0.362813 7 8 9 10 11 12 1 C 0.361400 -0.049524 0.005775 0.000272 0.003819 0.001535 2 C -0.034596 0.363298 -0.046427 0.005066 0.000787 0.003831 3 C 0.005066 -0.046427 0.363298 -0.034596 0.003080 -0.007449 4 C 0.000272 0.005775 -0.049524 0.361400 -0.029837 -0.041262 5 C 0.003771 -0.000093 0.006452 -0.052666 0.362813 0.358661 6 C -0.052666 0.006452 -0.000093 0.003771 -0.033267 -0.036877 7 H 0.600425 -0.007894 -0.000164 0.000013 -0.000143 0.000035 8 H -0.007894 0.601241 -0.004999 -0.000164 0.000009 0.000008 9 H -0.000164 -0.004999 0.601241 -0.007894 -0.000148 -0.000176 10 H 0.000013 -0.000164 -0.007894 0.600425 -0.004128 0.002583 11 H -0.000143 0.000009 -0.000148 -0.004128 0.611803 -0.039025 12 H 0.000035 0.000008 -0.000176 0.002583 -0.039025 0.611777 13 H 0.002583 -0.000176 0.000008 0.000035 -0.007121 0.006824 14 H -0.004127 -0.000148 0.000009 -0.000143 -0.000053 -0.007121 13 14 1 C -0.041262 -0.029838 2 C -0.007449 0.003080 3 C 0.003831 0.000787 4 C 0.001535 0.003819 5 C -0.036876 -0.033267 6 C 0.358661 0.362813 7 H 0.002583 -0.004127 8 H -0.000176 -0.000148 9 H 0.000008 0.000009 10 H 0.000035 -0.000143 11 H -0.007121 -0.000053 12 H 0.006824 -0.007121 13 H 0.611777 -0.039025 14 H -0.039025 0.611803 Mulliken atomic charges: 1 1 C -0.124685 2 C -0.115332 3 C -0.115332 4 C -0.124685 5 C -0.296713 6 C -0.296713 7 H 0.126024 8 H 0.132642 9 H 0.132642 10 H 0.126025 11 H 0.131410 12 H 0.146654 13 H 0.146654 14 H 0.131410 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.001339 2 C 0.017310 3 C 0.017310 4 C 0.001340 5 C -0.018650 6 C -0.018649 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.034980 2 C 0.004592 3 C 0.004592 4 C -0.034980 5 C 0.109528 6 C 0.109528 7 H -0.002435 8 H 0.009618 9 H 0.009617 10 H -0.002434 11 H -0.038736 12 H -0.047586 13 H -0.047586 14 H -0.038736 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.037415 2 C 0.014209 3 C 0.014209 4 C -0.037415 5 C 0.023205 6 C 0.023205 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 508.2962 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0458 Y= 0.0000 Z= 0.0000 Tot= 0.0458 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1627 YY= -34.6170 ZZ= -38.5921 XY= 0.0000 XZ= 0.0000 YZ= 0.4136 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6279 YY= 1.1736 ZZ= -2.8015 XY= 0.0000 XZ= 0.0000 YZ= 0.4136 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7287 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.4192 XXY= 0.0001 XXZ= 0.0000 XZZ= -2.4039 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.7152 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.2842 YYYY= -295.7497 ZZZZ= -60.9747 XXXY= 0.0001 XXXZ= -0.0001 YYYX= -0.0001 YYYZ= 4.1586 ZZZX= 0.0000 ZZZY= -1.7582 XXYY= -101.9858 XXZZ= -65.2709 YYZZ= -67.1252 XXYZ= 3.0920 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185549789062D+02 E-N=-9.768937181650D+02 KE= 2.310701520589D+02 Exact polarizability: 69.142 0.000 69.208 0.000 1.578 34.800 Approx polarizability: 104.950 0.000 105.302 0.000 2.451 51.169 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173525 0.000064645 0.000229544 2 6 0.000037818 0.000144651 0.000064864 3 6 0.000038058 -0.000144788 -0.000064936 4 6 0.000173587 -0.000064130 -0.000229778 5 6 0.000142720 0.000128207 0.000088809 6 6 0.000142796 -0.000128333 -0.000088749 7 1 0.000042865 -0.000034253 -0.000035817 8 1 -0.000178906 -0.000133199 -0.000045659 9 1 -0.000179002 0.000133162 0.000045707 10 1 0.000042824 0.000034100 0.000035981 11 1 -0.000193112 -0.000155664 -0.000153927 12 1 -0.000025030 0.000118448 0.000137979 13 1 -0.000024971 -0.000118636 -0.000137920 14 1 -0.000193170 0.000155789 0.000153902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229778 RMS 0.000126003 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5549789062 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 218.5549789062 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -233.419059904 A.U. after 10 cycles Convg = 0.3684D-08 -V/T = 2.0102 S**2 = 0.0000 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.68D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 57.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18621 -10.18350 -10.18296 -10.18043 -10.17961 Alpha occ. eigenvalues -- -10.17676 -0.83034 -0.73491 -0.73429 -0.61260 Alpha occ. eigenvalues -- -0.58242 -0.50046 -0.48281 -0.43748 -0.41436 Alpha occ. eigenvalues -- -0.40949 -0.38583 -0.36471 -0.32814 -0.31315 Alpha occ. eigenvalues -- -0.29950 -0.20550 Alpha virt. eigenvalues -- -0.01714 0.08744 0.09718 0.13945 0.14136 Alpha virt. eigenvalues -- 0.15333 0.16839 0.17401 0.19479 0.21241 Alpha virt. eigenvalues -- 0.23451 0.25639 0.27001 0.34211 0.40898 Alpha virt. eigenvalues -- 0.48232 0.48800 0.53084 0.55204 0.58189 Alpha virt. eigenvalues -- 0.58664 0.60159 0.60880 0.63736 0.64307 Alpha virt. eigenvalues -- 0.64846 0.66193 0.72426 0.73478 0.76569 Alpha virt. eigenvalues -- 0.83394 0.85001 0.85170 0.86516 0.87691 Alpha virt. eigenvalues -- 0.90955 0.91247 0.94343 0.95286 0.96504 Alpha virt. eigenvalues -- 1.06327 1.06684 1.08595 1.16682 1.25055 Alpha virt. eigenvalues -- 1.34573 1.38561 1.41077 1.50856 1.51742 Alpha virt. eigenvalues -- 1.57946 1.59799 1.70392 1.72744 1.85266 Alpha virt. eigenvalues -- 1.86124 1.90177 1.93380 1.94351 2.00717 Alpha virt. eigenvalues -- 2.03641 2.05507 2.18126 2.18772 2.22654 Alpha virt. eigenvalues -- 2.23833 2.32796 2.38311 2.38953 2.52019 Alpha virt. eigenvalues -- 2.53035 2.56008 2.60921 2.67919 2.69184 Alpha virt. eigenvalues -- 2.74438 2.94607 3.17511 4.09908 4.16100 Alpha virt. eigenvalues -- 4.17201 4.37316 4.38668 4.60252 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941509 0.664934 -0.032346 -0.039844 -0.028055 0.371244 2 C 0.664934 4.826168 0.435964 -0.032069 -0.027625 -0.034463 3 C -0.032346 0.435964 4.827142 0.665158 -0.036346 -0.027142 4 C -0.039844 -0.032069 0.665158 4.927030 0.372687 -0.027940 5 C -0.028055 -0.027625 -0.036346 0.372687 5.029719 0.372751 6 C 0.371244 -0.034463 -0.027142 -0.027940 0.372751 5.032826 7 H 0.359272 -0.037050 0.005141 0.000265 0.003832 -0.052690 8 H -0.051816 0.360778 -0.047536 0.005862 -0.000102 0.006541 9 H 0.005798 -0.048202 0.362337 -0.048263 0.006424 -0.000084 10 H 0.000289 0.004999 -0.034651 0.363315 -0.050438 0.003728 11 H 0.003781 0.000783 0.003071 -0.029127 0.366084 -0.032873 12 H 0.001507 0.003676 -0.007208 -0.040605 0.360139 -0.037379 13 H -0.041957 -0.007513 0.003923 0.001425 -0.036351 0.359653 14 H -0.030091 0.003204 0.000771 0.003805 -0.032901 0.363657 7 8 9 10 11 12 1 C 0.359272 -0.051816 0.005798 0.000289 0.003781 0.001507 2 C -0.037050 0.360778 -0.048202 0.004999 0.000783 0.003676 3 C 0.005141 -0.047536 0.362337 -0.034651 0.003071 -0.007208 4 C 0.000265 0.005862 -0.048263 0.363315 -0.029127 -0.040605 5 C 0.003832 -0.000102 0.006424 -0.050438 0.366084 0.360139 6 C -0.052690 0.006541 -0.000084 0.003728 -0.032873 -0.037379 7 H 0.616817 -0.008280 -0.000169 0.000013 -0.000142 0.000036 8 H -0.008280 0.622272 -0.005108 -0.000166 0.000009 0.000007 9 H -0.000169 -0.005108 0.607795 -0.007786 -0.000146 -0.000176 10 H 0.000013 -0.000166 -0.007786 0.585175 -0.004043 0.002429 11 H -0.000142 0.000009 -0.000146 -0.004043 0.591961 -0.037119 12 H 0.000036 0.000007 -0.000176 0.002429 -0.037119 0.603957 13 H 0.002645 -0.000180 0.000006 0.000032 -0.007002 0.006693 14 H -0.004272 -0.000151 0.000009 -0.000138 -0.000070 -0.006987 13 14 1 C -0.041957 -0.030091 2 C -0.007513 0.003204 3 C 0.003923 0.000771 4 C 0.001425 0.003805 5 C -0.036351 -0.032901 6 C 0.359653 0.363657 7 H 0.002645 -0.004272 8 H -0.000180 -0.000151 9 H 0.000006 0.000009 10 H 0.000032 -0.000138 11 H -0.007002 -0.000070 12 H 0.006693 -0.006987 13 H 0.609003 -0.038413 14 H -0.038413 0.607302 Mulliken atomic charges: 1 1 C -0.124227 2 C -0.113585 3 C -0.118277 4 C -0.121698 5 C -0.299819 6 C -0.297829 7 H 0.114584 8 H 0.117869 9 H 0.127564 10 H 0.137243 11 H 0.144834 12 H 0.151030 13 H 0.148035 14 H 0.134275 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009643 2 C 0.004285 3 C 0.009288 4 C 0.015545 5 C -0.003955 6 C -0.015519 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.036922 2 C 0.016173 3 C -0.014224 4 C -0.021704 5 C 0.100865 6 C 0.106913 7 H -0.012129 8 H -0.002765 9 H 0.005492 10 H 0.006953 11 H -0.026268 12 H -0.040994 13 H -0.045658 14 H -0.035732 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.049050 2 C 0.013408 3 C -0.008732 4 C -0.014751 5 C 0.033603 6 C 0.025523 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 508.2932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3781 Y= -0.3324 Z= -0.0076 Tot= 0.5035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2379 YY= -34.5714 ZZ= -38.5584 XY= 0.0184 XZ= -0.0179 YZ= 0.3979 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5513 YY= 1.2179 ZZ= -2.7692 XY= 0.0184 XZ= -0.0179 YZ= 0.3979 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8055 YYY= -2.0211 ZZZ= 0.0243 XYY= -0.2144 XXY= -0.5622 XXZ= -0.0381 XZZ= -2.6635 YZZ= -0.2159 YYZ= -0.0910 XYZ= 0.6642 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9351 YYYY= -295.5515 ZZZZ= -60.7952 XXXY= 0.0723 XXXZ= -0.0753 YYYX= -0.1101 YYYZ= 4.1169 ZZZX= -0.0748 ZZZY= -1.8271 XXYY= -102.1181 XXZZ= -65.2225 YYZZ= -67.0489 XXYZ= 2.9939 YYXZ= -0.0626 ZZXY= 0.0528 N-N= 2.185549789062D+02 E-N=-9.768990135944D+02 KE= 2.310702088244D+02 Exact polarizability: 69.205 0.002 69.223 0.003 1.581 34.735 Approx polarizability: 104.996 0.001 105.340 -0.008 2.447 51.093 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053604 0.000027346 0.000128187 2 6 -0.000440794 -0.000197422 -0.000157703 3 6 0.000446805 -0.000183779 -0.000162809 4 6 -0.000051186 0.000012310 0.000097988 5 6 -0.000160939 -0.000032424 -0.000053068 6 6 0.000124540 -0.000061449 -0.000095764 7 1 0.000022955 0.000286589 0.000071914 8 1 0.000156632 0.000011487 0.000070516 9 1 -0.000147968 0.000009436 0.000063391 10 1 -0.000017743 0.000244396 0.000054298 11 1 0.000161557 0.000036958 0.000084366 12 1 0.000058818 -0.000107050 -0.000108779 13 1 -0.000049733 -0.000087183 -0.000085734 14 1 -0.000156545 0.000040785 0.000093197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446805 RMS 0.000148708 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5549789062 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 218.5549789062 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -233.419059902 A.U. after 10 cycles Convg = 0.3684D-08 -V/T = 2.0102 S**2 = 0.0000 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 57.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18621 -10.18350 -10.18296 -10.18043 -10.17961 Alpha occ. eigenvalues -- -10.17676 -0.83034 -0.73491 -0.73429 -0.61260 Alpha occ. eigenvalues -- -0.58242 -0.50046 -0.48281 -0.43748 -0.41436 Alpha occ. eigenvalues -- -0.40949 -0.38583 -0.36471 -0.32814 -0.31315 Alpha occ. eigenvalues -- -0.29950 -0.20550 Alpha virt. eigenvalues -- -0.01714 0.08744 0.09718 0.13945 0.14136 Alpha virt. eigenvalues -- 0.15333 0.16839 0.17401 0.19479 0.21241 Alpha virt. eigenvalues -- 0.23451 0.25639 0.27001 0.34211 0.40898 Alpha virt. eigenvalues -- 0.48232 0.48800 0.53084 0.55204 0.58189 Alpha virt. eigenvalues -- 0.58664 0.60159 0.60880 0.63736 0.64307 Alpha virt. eigenvalues -- 0.64846 0.66193 0.72426 0.73478 0.76569 Alpha virt. eigenvalues -- 0.83394 0.85001 0.85170 0.86516 0.87691 Alpha virt. eigenvalues -- 0.90955 0.91247 0.94343 0.95286 0.96504 Alpha virt. eigenvalues -- 1.06327 1.06684 1.08595 1.16682 1.25055 Alpha virt. eigenvalues -- 1.34573 1.38561 1.41077 1.50856 1.51742 Alpha virt. eigenvalues -- 1.57946 1.59799 1.70392 1.72744 1.85266 Alpha virt. eigenvalues -- 1.86124 1.90177 1.93380 1.94351 2.00717 Alpha virt. eigenvalues -- 2.03641 2.05507 2.18126 2.18772 2.22654 Alpha virt. eigenvalues -- 2.23833 2.32796 2.38311 2.38953 2.52019 Alpha virt. eigenvalues -- 2.53035 2.56008 2.60921 2.67919 2.69184 Alpha virt. eigenvalues -- 2.74438 2.94607 3.17511 4.09908 4.16100 Alpha virt. eigenvalues -- 4.17201 4.37316 4.38668 4.60252 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.927030 0.665158 -0.032069 -0.039844 -0.027941 0.372687 2 C 0.665158 4.827141 0.435964 -0.032346 -0.027142 -0.036346 3 C -0.032069 0.435964 4.826168 0.664934 -0.034463 -0.027625 4 C -0.039844 -0.032346 0.664934 4.941509 0.371245 -0.028055 5 C -0.027941 -0.027142 -0.034463 0.371245 5.032826 0.372751 6 C 0.372687 -0.036346 -0.027625 -0.028055 0.372751 5.029720 7 H 0.363315 -0.034651 0.004999 0.000289 0.003728 -0.050439 8 H -0.048263 0.362337 -0.048202 0.005798 -0.000084 0.006424 9 H 0.005862 -0.047536 0.360778 -0.051816 0.006541 -0.000102 10 H 0.000265 0.005141 -0.037050 0.359272 -0.052690 0.003832 11 H 0.003805 0.000771 0.003204 -0.030091 0.363656 -0.032901 12 H 0.001425 0.003923 -0.007513 -0.041957 0.359653 -0.036351 13 H -0.040605 -0.007208 0.003676 0.001507 -0.037379 0.360139 14 H -0.029127 0.003071 0.000783 0.003781 -0.032873 0.366084 7 8 9 10 11 12 1 C 0.363315 -0.048263 0.005862 0.000265 0.003805 0.001425 2 C -0.034651 0.362337 -0.047536 0.005141 0.000771 0.003923 3 C 0.004999 -0.048202 0.360778 -0.037050 0.003204 -0.007513 4 C 0.000289 0.005798 -0.051816 0.359272 -0.030091 -0.041957 5 C 0.003728 -0.000084 0.006541 -0.052690 0.363656 0.359653 6 C -0.050439 0.006424 -0.000102 0.003832 -0.032901 -0.036351 7 H 0.585175 -0.007786 -0.000166 0.000013 -0.000138 0.000032 8 H -0.007786 0.607795 -0.005108 -0.000169 0.000009 0.000006 9 H -0.000166 -0.005108 0.622272 -0.008280 -0.000151 -0.000180 10 H 0.000013 -0.000169 -0.008280 0.616817 -0.004272 0.002645 11 H -0.000138 0.000009 -0.000151 -0.004272 0.607302 -0.038413 12 H 0.000032 0.000006 -0.000180 0.002645 -0.038413 0.609003 13 H 0.002429 -0.000176 0.000007 0.000036 -0.006987 0.006693 14 H -0.004043 -0.000146 0.000009 -0.000142 -0.000070 -0.007002 13 14 1 C -0.040605 -0.029127 2 C -0.007208 0.003071 3 C 0.003676 0.000783 4 C 0.001507 0.003781 5 C -0.037379 -0.032873 6 C 0.360139 0.366084 7 H 0.002429 -0.004043 8 H -0.000176 -0.000146 9 H 0.000007 0.000009 10 H 0.000036 -0.000142 11 H -0.006987 -0.000070 12 H 0.006693 -0.007002 13 H 0.603957 -0.037119 14 H -0.037119 0.591962 Mulliken atomic charges: 1 1 C -0.121698 2 C -0.118277 3 C -0.113585 4 C -0.124227 5 C -0.297829 6 C -0.299818 7 H 0.137243 8 H 0.127564 9 H 0.117869 10 H 0.114584 11 H 0.134274 12 H 0.148035 13 H 0.151030 14 H 0.144833 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.015545 2 C 0.009288 3 C 0.004285 4 C -0.009643 5 C -0.015520 6 C -0.003955 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.021703 2 C -0.014224 3 C 0.016173 4 C -0.036922 5 C 0.106914 6 C 0.100865 7 H 0.006952 8 H 0.005493 9 H -0.002765 10 H -0.012128 11 H -0.035733 12 H -0.045658 13 H -0.040994 14 H -0.026269 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014751 2 C -0.008732 3 C 0.013408 4 C -0.049051 5 C 0.025523 6 C 0.033602 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 508.2932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3781 Y= 0.3324 Z= 0.0076 Tot= 0.5035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2379 YY= -34.5714 ZZ= -38.5584 XY= -0.0184 XZ= 0.0179 YZ= 0.3979 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5513 YY= 1.2179 ZZ= -2.7692 XY= -0.0184 XZ= 0.0179 YZ= 0.3979 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8055 YYY= 2.0211 ZZZ= -0.0243 XYY= -0.2144 XXY= 0.5623 XXZ= 0.0381 XZZ= -2.6635 YZZ= 0.2158 YYZ= 0.0910 XYZ= 0.6642 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9351 YYYY= -295.5515 ZZZZ= -60.7952 XXXY= -0.0722 XXXZ= 0.0751 YYYX= 0.1100 YYYZ= 4.1169 ZZZX= 0.0748 ZZZY= -1.8271 XXYY= -102.1181 XXZZ= -65.2225 YYZZ= -67.0489 XXYZ= 2.9939 YYXZ= 0.0627 ZZXY= -0.0528 N-N= 2.185549789062D+02 E-N=-9.768990135463D+02 KE= 2.310702088168D+02 Exact polarizability: 69.205 -0.002 69.223 -0.003 1.581 34.735 Approx polarizability: 104.996 -0.001 105.340 0.008 2.447 51.093 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051246 -0.000011794 -0.000098230 2 6 0.000446574 0.000183654 0.000162748 3 6 -0.000440568 0.000197278 0.000157632 4 6 0.000053668 -0.000026837 -0.000128422 5 6 0.000124468 0.000061325 0.000095826 6 6 -0.000160861 0.000032288 0.000053128 7 1 -0.000017698 -0.000244559 -0.000054131 8 1 -0.000147882 -0.000009474 -0.000063346 9 1 0.000156538 -0.000011513 -0.000070470 10 1 0.000022921 -0.000286745 -0.000071754 11 1 -0.000156497 -0.000040663 -0.000093228 12 1 -0.000049792 0.000086999 0.000085798 13 1 0.000058874 0.000106863 0.000108840 14 1 0.000161501 -0.000036821 -0.000084392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446574 RMS 0.000148665 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5549789062 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 218.5549789062 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -233.418998347 A.U. after 8 cycles Convg = 0.8211D-08 -V/T = 2.0102 S**2 = 0.0000 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 57.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18542 -10.18427 -10.18142 -10.18114 -10.17880 Alpha occ. eigenvalues -- -10.17837 -0.83031 -0.73490 -0.73428 -0.61261 Alpha occ. eigenvalues -- -0.58239 -0.50040 -0.48281 -0.43747 -0.41431 Alpha occ. eigenvalues -- -0.40956 -0.38580 -0.36472 -0.32816 -0.31320 Alpha occ. eigenvalues -- -0.29946 -0.20552 Alpha virt. eigenvalues -- -0.01711 0.08739 0.09757 0.13957 0.14125 Alpha virt. eigenvalues -- 0.15345 0.16866 0.17385 0.19449 0.21230 Alpha virt. eigenvalues -- 0.23452 0.25641 0.26988 0.34212 0.40899 Alpha virt. eigenvalues -- 0.48250 0.48784 0.53085 0.55206 0.58238 Alpha virt. eigenvalues -- 0.58615 0.60164 0.60879 0.63733 0.64307 Alpha virt. eigenvalues -- 0.64843 0.66196 0.72432 0.73466 0.76572 Alpha virt. eigenvalues -- 0.83399 0.85016 0.85183 0.86525 0.87672 Alpha virt. eigenvalues -- 0.90907 0.91293 0.94330 0.95276 0.96503 Alpha virt. eigenvalues -- 1.06361 1.06654 1.08595 1.16678 1.25056 Alpha virt. eigenvalues -- 1.34574 1.38562 1.41077 1.50864 1.51735 Alpha virt. eigenvalues -- 1.57946 1.59799 1.70392 1.72746 1.85276 Alpha virt. eigenvalues -- 1.86117 1.90177 1.93386 1.94346 2.00719 Alpha virt. eigenvalues -- 2.03640 2.05507 2.18127 2.18772 2.22657 Alpha virt. eigenvalues -- 2.23830 2.32797 2.38314 2.38950 2.52021 Alpha virt. eigenvalues -- 2.53037 2.56006 2.60921 2.67920 2.69184 Alpha virt. eigenvalues -- 2.74440 2.94606 3.17511 4.09912 4.16102 Alpha virt. eigenvalues -- 4.17198 4.37316 4.38668 4.60252 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934921 0.664842 -0.032074 -0.039844 -0.027931 0.372316 2 C 0.664842 4.827770 0.435973 -0.032330 -0.027863 -0.035682 3 C -0.032074 0.435973 4.825393 0.665336 -0.035124 -0.026906 4 C -0.039844 -0.032330 0.665336 4.933302 0.371634 -0.028066 5 C -0.027931 -0.027863 -0.035124 0.371634 5.033626 0.372849 6 C 0.372316 -0.035682 -0.026906 -0.028066 0.372849 5.028831 7 H 0.361239 -0.036261 0.005081 0.000267 0.003826 -0.051379 8 H -0.050329 0.361228 -0.047941 0.005866 -0.000099 0.006481 9 H 0.005793 -0.047815 0.361938 -0.049716 0.006483 -0.000087 10 H 0.000287 0.005058 -0.035408 0.361625 -0.051730 0.003734 11 H 0.003729 0.000798 0.003034 -0.029127 0.365774 -0.032295 12 H 0.001600 0.003891 -0.007470 -0.042185 0.357346 -0.037619 13 H -0.040378 -0.007253 0.003709 0.001337 -0.036125 0.362221 14 H -0.030094 0.003240 0.000756 0.003858 -0.033490 0.364029 7 8 9 10 11 12 1 C 0.361239 -0.050329 0.005793 0.000287 0.003729 0.001600 2 C -0.036261 0.361228 -0.047815 0.005058 0.000798 0.003891 3 C 0.005081 -0.047941 0.361938 -0.035408 0.003034 -0.007470 4 C 0.000267 0.005866 -0.049716 0.361625 -0.029127 -0.042185 5 C 0.003826 -0.000099 0.006483 -0.051730 0.365774 0.357346 6 C -0.051379 0.006481 -0.000087 0.003734 -0.032295 -0.037619 7 H 0.602148 -0.008070 -0.000167 0.000013 -0.000140 0.000033 8 H -0.008070 0.617442 -0.005108 -0.000168 0.000009 0.000006 9 H -0.000167 -0.005108 0.612535 -0.007987 -0.000148 -0.000181 10 H 0.000013 -0.000168 -0.007987 0.599346 -0.004106 0.002602 11 H -0.000140 0.000009 -0.000148 -0.004106 0.594662 -0.038450 12 H 0.000033 0.000006 -0.000181 0.002602 -0.038450 0.620769 13 H 0.002470 -0.000175 0.000007 0.000035 -0.006879 0.006692 14 H -0.004206 -0.000149 0.000009 -0.000140 -0.000071 -0.007110 13 14 1 C -0.040378 -0.030094 2 C -0.007253 0.003240 3 C 0.003709 0.000756 4 C 0.001337 0.003858 5 C -0.036125 -0.033490 6 C 0.362221 0.364029 7 H 0.002470 -0.004206 8 H -0.000175 -0.000149 9 H 0.000007 0.000009 10 H 0.000035 -0.000140 11 H -0.006879 -0.000071 12 H 0.006692 -0.007110 13 H 0.592525 -0.037079 14 H -0.037079 0.604532 Mulliken atomic charges: 1 1 C -0.124077 2 C -0.115596 3 C -0.116298 4 C -0.121957 5 C -0.299175 6 C -0.298428 7 H 0.125147 8 H 0.121006 9 H 0.124443 10 H 0.126840 11 H 0.143210 12 H 0.140076 13 H 0.158894 14 H 0.135915 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.001070 2 C 0.005410 3 C 0.008145 4 C 0.004882 5 C -0.015889 6 C -0.003619 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.028605 2 C 0.000698 3 C 0.001248 4 C -0.030105 5 C 0.107106 6 C 0.100766 7 H -0.003333 8 H 0.000012 9 H 0.002713 10 H -0.001723 11 H -0.028919 12 H -0.051529 13 H -0.035236 14 H -0.033094 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.031937 2 C 0.000710 3 C 0.003961 4 C -0.031828 5 C 0.026658 6 C 0.032436 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 508.2916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3779 Y= -0.0076 Z= -0.1668 Tot= 0.4132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2378 YY= -34.5685 ZZ= -38.5592 XY= -0.0298 XZ= 0.0880 YZ= 0.3984 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5507 YY= 1.2200 ZZ= -2.7707 XY= -0.0298 XZ= 0.0880 YZ= 0.3984 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8067 YYY= -0.1153 ZZZ= -0.3986 XYY= -0.2143 XXY= -0.0822 XXZ= -0.3495 XZZ= -2.6622 YZZ= 0.0703 YYZ= -0.2492 XYZ= 0.6637 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9324 YYYY= -295.5121 ZZZZ= -60.8003 XXXY= -0.0702 XXXZ= 0.2928 YYYX= -0.0578 YYYZ= 4.1202 ZZZX= 0.3726 ZZZY= -1.8251 XXYY= -102.1155 XXZZ= -65.2245 YYZZ= -67.0480 XXYZ= 2.9951 YYXZ= 0.0937 ZZXY= -0.1558 N-N= 2.185549789062D+02 E-N=-9.768991265453D+02 KE= 2.310701856999D+02 Exact polarizability: 69.206 0.003 69.210 -0.064 1.579 34.736 Approx polarizability: 105.000 0.000 105.309 -0.056 2.445 51.095 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091589 -0.000089375 0.000325942 2 6 -0.000062367 -0.000034257 0.000237279 3 6 0.000044210 -0.000078188 0.000224628 4 6 0.000122060 -0.000095665 0.000298254 5 6 -0.000071211 0.000008015 -0.000381494 6 6 0.000037702 -0.000026615 -0.000394683 7 1 0.000021436 0.000053199 -0.000201565 8 1 0.000059994 0.000041475 -0.000207670 9 1 -0.000057030 0.000045599 -0.000218872 10 1 -0.000016728 0.000051127 -0.000218572 11 1 0.000091196 0.000060667 -0.000053176 12 1 -0.000063310 -0.000005078 0.000320173 13 1 0.000068876 0.000012898 0.000314707 14 1 -0.000083238 0.000056198 -0.000044951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394683 RMS 0.000161672 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5549789062 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 218.5549789062 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -233.418998342 A.U. after 8 cycles Convg = 0.8210D-08 -V/T = 2.0102 S**2 = 0.0000 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 57.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18542 -10.18427 -10.18142 -10.18114 -10.17880 Alpha occ. eigenvalues -- -10.17837 -0.83031 -0.73490 -0.73428 -0.61261 Alpha occ. eigenvalues -- -0.58239 -0.50040 -0.48281 -0.43747 -0.41431 Alpha occ. eigenvalues -- -0.40956 -0.38580 -0.36472 -0.32816 -0.31320 Alpha occ. eigenvalues -- -0.29946 -0.20552 Alpha virt. eigenvalues -- -0.01711 0.08739 0.09757 0.13957 0.14125 Alpha virt. eigenvalues -- 0.15345 0.16866 0.17385 0.19449 0.21230 Alpha virt. eigenvalues -- 0.23452 0.25641 0.26988 0.34212 0.40899 Alpha virt. eigenvalues -- 0.48250 0.48784 0.53085 0.55206 0.58238 Alpha virt. eigenvalues -- 0.58615 0.60164 0.60879 0.63733 0.64307 Alpha virt. eigenvalues -- 0.64843 0.66196 0.72432 0.73466 0.76572 Alpha virt. eigenvalues -- 0.83399 0.85016 0.85183 0.86525 0.87672 Alpha virt. eigenvalues -- 0.90907 0.91293 0.94330 0.95276 0.96503 Alpha virt. eigenvalues -- 1.06361 1.06654 1.08595 1.16678 1.25056 Alpha virt. eigenvalues -- 1.34574 1.38562 1.41077 1.50864 1.51735 Alpha virt. eigenvalues -- 1.57946 1.59799 1.70392 1.72746 1.85276 Alpha virt. eigenvalues -- 1.86117 1.90177 1.93386 1.94346 2.00719 Alpha virt. eigenvalues -- 2.03640 2.05507 2.18127 2.18772 2.22657 Alpha virt. eigenvalues -- 2.23830 2.32797 2.38314 2.38950 2.52021 Alpha virt. eigenvalues -- 2.53037 2.56006 2.60921 2.67920 2.69184 Alpha virt. eigenvalues -- 2.74440 2.94606 3.17511 4.09912 4.16102 Alpha virt. eigenvalues -- 4.17198 4.37316 4.38668 4.60252 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.933302 0.665336 -0.032330 -0.039844 -0.028066 0.371634 2 C 0.665336 4.825393 0.435973 -0.032074 -0.026906 -0.035124 3 C -0.032330 0.435973 4.827771 0.664842 -0.035682 -0.027863 4 C -0.039844 -0.032074 0.664842 4.934921 0.372316 -0.027931 5 C -0.028066 -0.026906 -0.035682 0.372316 5.028831 0.372849 6 C 0.371634 -0.035124 -0.027863 -0.027931 0.372849 5.033626 7 H 0.361625 -0.035408 0.005058 0.000287 0.003734 -0.051731 8 H -0.049716 0.361938 -0.047815 0.005793 -0.000087 0.006483 9 H 0.005866 -0.047941 0.361228 -0.050329 0.006481 -0.000099 10 H 0.000267 0.005081 -0.036261 0.361239 -0.051379 0.003826 11 H 0.003858 0.000756 0.003240 -0.030094 0.364029 -0.033490 12 H 0.001337 0.003709 -0.007253 -0.040378 0.362221 -0.036125 13 H -0.042185 -0.007470 0.003891 0.001600 -0.037618 0.357346 14 H -0.029127 0.003034 0.000798 0.003729 -0.032295 0.365774 7 8 9 10 11 12 1 C 0.361625 -0.049716 0.005866 0.000267 0.003858 0.001337 2 C -0.035408 0.361938 -0.047941 0.005081 0.000756 0.003709 3 C 0.005058 -0.047815 0.361228 -0.036261 0.003240 -0.007253 4 C 0.000287 0.005793 -0.050329 0.361239 -0.030094 -0.040378 5 C 0.003734 -0.000087 0.006481 -0.051379 0.364029 0.362221 6 C -0.051731 0.006483 -0.000099 0.003826 -0.033490 -0.036125 7 H 0.599346 -0.007987 -0.000168 0.000013 -0.000140 0.000035 8 H -0.007987 0.612535 -0.005108 -0.000167 0.000009 0.000007 9 H -0.000168 -0.005108 0.617442 -0.008070 -0.000149 -0.000175 10 H 0.000013 -0.000167 -0.008070 0.602148 -0.004206 0.002470 11 H -0.000140 0.000009 -0.000149 -0.004206 0.604531 -0.037079 12 H 0.000035 0.000007 -0.000175 0.002470 -0.037079 0.592526 13 H 0.002602 -0.000181 0.000006 0.000033 -0.007110 0.006692 14 H -0.004106 -0.000148 0.000009 -0.000140 -0.000071 -0.006879 13 14 1 C -0.042185 -0.029127 2 C -0.007470 0.003034 3 C 0.003891 0.000798 4 C 0.001600 0.003729 5 C -0.037618 -0.032295 6 C 0.357346 0.365774 7 H 0.002602 -0.004106 8 H -0.000181 -0.000148 9 H 0.000006 0.000009 10 H 0.000033 -0.000140 11 H -0.007110 -0.000071 12 H 0.006692 -0.006879 13 H 0.620769 -0.038450 14 H -0.038450 0.594662 Mulliken atomic charges: 1 1 C -0.121957 2 C -0.116297 3 C -0.115596 4 C -0.124077 5 C -0.298428 6 C -0.299175 7 H 0.126839 8 H 0.124443 9 H 0.121006 10 H 0.125147 11 H 0.135915 12 H 0.158894 13 H 0.140076 14 H 0.143210 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004882 2 C 0.008145 3 C 0.005410 4 C 0.001070 5 C -0.003619 6 C -0.015888 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.030104 2 C 0.001247 3 C 0.000699 4 C -0.028605 5 C 0.100766 6 C 0.107105 7 H -0.001724 8 H 0.002713 9 H 0.000011 10 H -0.003332 11 H -0.033094 12 H -0.035236 13 H -0.051529 14 H -0.028919 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.031827 2 C 0.003961 3 C 0.000710 4 C -0.031938 5 C 0.032436 6 C 0.026658 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 508.2916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3779 Y= 0.0076 Z= 0.1668 Tot= 0.4132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2378 YY= -34.5685 ZZ= -38.5592 XY= 0.0298 XZ= -0.0881 YZ= 0.3984 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5507 YY= 1.2200 ZZ= -2.7707 XY= 0.0298 XZ= -0.0881 YZ= 0.3984 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8067 YYY= 0.1153 ZZZ= 0.3986 XYY= -0.2143 XXY= 0.0823 XXZ= 0.3494 XZZ= -2.6622 YZZ= -0.0704 YYZ= 0.2491 XYZ= 0.6637 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9324 YYYY= -295.5121 ZZZZ= -60.8003 XXXY= 0.0703 XXXZ= -0.2930 YYYX= 0.0577 YYYZ= 4.1202 ZZZX= -0.3726 ZZZY= -1.8251 XXYY= -102.1156 XXZZ= -65.2245 YYZZ= -67.0480 XXYZ= 2.9951 YYXZ= -0.0937 ZZXY= 0.1558 N-N= 2.185549789062D+02 E-N=-9.768991264378D+02 KE= 2.310701856988D+02 Exact polarizability: 69.206 -0.003 69.210 0.064 1.579 34.736 Approx polarizability: 105.000 0.000 105.309 0.056 2.445 51.095 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121996 0.000096176 -0.000298493 2 6 0.000043980 0.000078055 -0.000224695 3 6 -0.000062140 0.000034122 -0.000237345 4 6 -0.000091528 0.000089889 -0.000326179 5 6 0.000037627 0.000026486 0.000394741 6 6 -0.000071135 -0.000008147 0.000381558 7 1 -0.000016688 -0.000051285 0.000218736 8 1 -0.000056939 -0.000045633 0.000218918 9 1 0.000059906 -0.000041507 0.000207715 10 1 0.000021397 -0.000053360 0.000201729 11 1 -0.000083184 -0.000056069 0.000044925 12 1 0.000068817 -0.000013085 -0.000314645 13 1 -0.000063254 0.000004893 -0.000320110 14 1 0.000091145 -0.000060536 0.000053146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394741 RMS 0.000161713 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 2.0211967577D-04 Isotropic polarizability= 57.72 Bohr**3. 1 2 3 1 0.692068D+02 2 -0.575490D-05 0.692135D+02 3 -0.113014D-04 0.157998D+01 0.347353D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.1824850587D-05 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 9 D= 8.1286030399D-04 Max difference in off-diagonal hyperpolarizabilities= 7.0163973166D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.365786D+02 K= 2 block: 1 2 1 0.255128D-03 2 0.970615D+00 0.338368D-04 K= 3 block: 1 2 3 1 -0.858644D-04 2 0.142478D+01 -0.296273D-03 3 -0.336787D+02 -0.235286D-03 0.490605D-04 Full mass-weighted force constant matrix: Low frequencies --- -0.0010 -0.0009 -0.0003 16.1532 19.3200 21.6483 Low frequencies --- 190.7470 302.6679 481.0694 Diagonal vibrational polarizability: 0.9865293 1.1410945 3.9902861 Diagonal vibrational hyperpolarizability: -9.7641943 -0.0003493 -0.0003596 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 -- 190.7456 302.6582 481.0685 Red. masses -- 1.7796 2.2147 2.7315 Frc consts -- 0.0381 0.1195 0.3724 IR Inten -- 0.5296 0.7749 5.2817 Raman Activ -- 2.0884 4.5255 2.2005 Depolar (P) -- 0.7223 0.7500 0.7500 Depolar (U) -- 0.8387 0.8571 0.8571 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 6 -0.02 -0.01 0.09 0.02 0.03 -0.13 -0.11 -0.11 -0.04 3 6 -0.02 0.01 -0.09 -0.02 0.03 -0.13 0.11 -0.11 -0.04 4 6 -0.02 0.01 -0.05 0.00 0.00 0.18 0.09 -0.05 0.05 5 6 0.04 0.05 0.14 -0.05 -0.01 -0.04 0.13 0.13 -0.07 6 6 0.04 -0.05 -0.14 0.05 -0.01 -0.04 -0.13 0.13 -0.07 7 1 -0.06 -0.03 0.17 -0.05 -0.03 0.45 0.04 -0.08 0.34 8 1 -0.04 -0.04 0.24 0.04 -0.01 -0.13 -0.17 -0.06 0.15 9 1 -0.04 0.04 -0.24 -0.04 -0.01 -0.13 0.17 -0.06 0.15 10 1 -0.06 0.03 -0.17 0.05 -0.03 0.45 -0.04 -0.08 0.34 11 1 -0.07 0.00 0.41 0.07 0.00 -0.29 0.09 0.00 0.19 12 1 0.29 0.28 0.18 -0.34 -0.08 -0.09 0.31 0.33 -0.03 13 1 0.29 -0.28 -0.18 0.34 -0.08 -0.09 -0.31 0.33 -0.03 14 1 -0.07 0.00 -0.41 -0.07 0.00 -0.29 -0.09 0.00 0.19 4 5 6 A A A Frequencies -- 519.8965 572.6740 674.7595 Red. masses -- 2.1600 5.4060 1.2800 Frc consts -- 0.3440 1.0446 0.3434 IR Inten -- 0.2299 0.1713 51.8540 Raman Activ -- 0.9987 3.9880 4.3364 Depolar (P) -- 0.6789 0.6822 0.7500 Depolar (U) -- 0.8088 0.8111 0.8571 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 6 0.00 0.02 -0.17 -0.21 0.03 0.03 -0.05 -0.04 0.02 3 6 0.00 -0.02 0.17 -0.21 -0.03 -0.03 0.05 -0.04 0.02 4 6 -0.03 0.00 -0.15 0.00 -0.34 0.01 0.04 -0.01 0.06 5 6 0.01 0.02 -0.01 0.19 -0.06 -0.03 0.02 0.04 0.01 6 6 0.01 -0.02 0.01 0.19 0.06 0.03 -0.02 0.04 0.01 7 1 -0.01 0.01 -0.02 0.07 0.36 -0.19 0.10 0.05 -0.45 8 1 0.04 0.08 -0.52 -0.06 -0.22 -0.05 -0.03 0.07 -0.43 9 1 0.04 -0.08 0.52 -0.06 0.22 0.05 0.03 0.07 -0.43 10 1 -0.01 -0.01 0.02 0.07 -0.36 0.19 -0.10 0.05 -0.45 11 1 -0.13 0.05 0.23 0.03 0.19 -0.03 0.13 0.01 -0.16 12 1 0.31 0.07 0.04 0.18 -0.07 -0.03 -0.19 0.02 -0.03 13 1 0.31 -0.07 -0.04 0.18 0.07 0.03 0.19 0.02 -0.03 14 1 -0.13 -0.05 -0.23 0.03 -0.19 0.03 -0.13 0.01 -0.16 7 8 9 A A A Frequencies -- 765.6085 781.5061 858.9124 Red. masses -- 1.6603 1.4979 3.3419 Frc consts -- 0.5734 0.5390 1.4526 IR Inten -- 7.9696 0.7843 0.5526 Raman Activ -- 1.7651 11.3976 14.0789 Depolar (P) -- 0.7500 0.7500 0.1302 Depolar (U) -- 0.8571 0.8571 0.2305 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 6 0.09 0.06 0.02 -0.01 -0.04 0.13 -0.08 -0.02 -0.04 3 6 -0.09 0.06 0.02 -0.01 0.04 -0.13 -0.08 0.02 0.04 4 6 -0.02 -0.05 0.08 -0.01 0.05 -0.03 -0.10 0.13 0.03 5 6 -0.01 -0.03 -0.09 0.00 0.01 -0.03 0.20 0.16 -0.06 6 6 0.01 -0.03 -0.09 0.00 -0.01 0.03 0.20 -0.16 0.06 7 1 -0.07 -0.02 -0.16 0.07 0.02 -0.62 -0.31 -0.15 0.06 8 1 0.13 0.06 -0.22 0.02 0.03 -0.26 -0.14 0.04 0.05 9 1 -0.13 0.06 -0.22 0.02 -0.03 0.26 -0.14 -0.04 -0.05 10 1 0.07 -0.02 -0.16 0.07 -0.02 0.62 -0.31 0.15 -0.06 11 1 -0.13 -0.16 0.31 -0.03 0.01 0.04 0.25 0.29 -0.30 12 1 0.22 0.42 -0.03 0.10 0.00 -0.01 -0.05 0.04 -0.10 13 1 -0.22 0.42 -0.03 0.10 0.00 0.01 -0.05 -0.04 0.10 14 1 0.13 -0.16 0.31 -0.03 -0.01 -0.04 0.25 -0.29 0.30 10 11 12 A A A Frequencies -- 938.9938 971.3930 972.4887 Red. masses -- 2.2648 2.7558 1.3139 Frc consts -- 1.1766 1.5321 0.7321 IR Inten -- 5.4469 0.6612 2.1881 Raman Activ -- 1.0586 6.9926 0.1776 Depolar (P) -- 0.7500 0.4702 0.7500 Depolar (U) -- 0.8571 0.6396 0.8571 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 6 -0.05 0.04 -0.02 0.12 0.20 0.06 0.02 0.01 0.08 3 6 0.05 0.04 -0.02 0.12 -0.20 -0.06 -0.02 0.01 0.08 4 6 0.08 -0.14 -0.03 -0.05 -0.09 0.00 -0.01 -0.03 -0.07 5 6 -0.15 0.05 0.03 -0.03 0.08 -0.04 0.03 0.02 0.00 6 6 0.15 0.05 0.03 -0.03 -0.08 0.04 -0.03 0.02 0.00 7 1 -0.23 -0.15 -0.05 -0.42 0.11 -0.10 -0.06 -0.09 0.43 8 1 -0.18 0.24 0.08 0.04 0.39 0.05 0.07 0.11 -0.51 9 1 0.18 0.24 0.08 0.04 -0.39 -0.05 -0.07 0.11 -0.51 10 1 0.23 -0.15 -0.05 -0.42 -0.11 0.10 0.06 -0.09 0.43 11 1 -0.33 0.34 0.04 -0.11 0.19 -0.02 0.02 0.08 -0.05 12 1 -0.14 0.16 0.03 -0.05 0.11 -0.04 0.02 -0.08 -0.01 13 1 0.14 0.16 0.03 -0.05 -0.11 0.04 -0.02 -0.08 -0.01 14 1 0.33 0.34 0.04 -0.11 -0.19 0.02 -0.02 0.08 -0.05 13 14 15 A A A Frequencies -- 989.3459 1012.7838 1053.8753 Red. masses -- 1.2512 3.2621 1.9903 Frc consts -- 0.7215 1.9715 1.3024 IR Inten -- 0.0464 2.6235 1.1684 Raman Activ -- 1.5358 0.4837 3.2150 Depolar (P) -- 0.7422 0.7500 0.2217 Depolar (U) -- 0.8520 0.8571 0.3630 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 6 0.01 0.02 -0.08 -0.17 -0.09 0.02 0.01 0.02 0.00 3 6 0.01 -0.02 0.08 0.17 -0.09 0.02 0.01 -0.02 0.00 4 6 -0.01 0.01 -0.05 -0.01 0.17 -0.01 -0.01 -0.01 -0.10 5 6 0.00 -0.02 -0.01 -0.17 -0.09 -0.03 0.02 0.00 0.18 6 6 0.00 0.02 0.01 0.17 -0.09 -0.03 0.02 0.00 -0.18 7 1 0.04 0.04 -0.39 -0.01 0.14 0.21 -0.01 0.05 -0.14 8 1 -0.07 -0.05 0.56 -0.14 -0.04 -0.30 0.04 0.01 -0.14 9 1 -0.07 0.05 -0.56 0.14 -0.04 -0.30 0.04 -0.01 0.14 10 1 0.04 -0.04 0.39 0.01 0.14 0.21 -0.01 -0.05 0.14 11 1 -0.01 -0.03 0.02 -0.26 -0.18 0.26 0.27 -0.01 -0.29 12 1 0.06 -0.04 0.00 0.09 0.21 0.02 -0.48 -0.12 0.09 13 1 0.06 0.04 0.00 -0.09 0.21 0.02 -0.48 0.12 -0.09 14 1 -0.01 0.03 -0.02 0.26 -0.18 0.26 0.27 0.01 0.29 16 17 18 A A A Frequencies -- 1078.5165 1182.6077 1201.3500 Red. masses -- 1.7049 1.0322 1.1375 Frc consts -- 1.1684 0.8505 0.9673 IR Inten -- 1.9614 0.0075 4.0004 Raman Activ -- 3.1978 1.5557 2.7739 Depolar (P) -- 0.5131 0.1852 0.7500 Depolar (U) -- 0.6782 0.3126 0.8571 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 6 0.01 -0.06 -0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 3 6 0.01 0.06 0.02 -0.01 -0.01 0.00 0.01 0.01 0.00 4 6 0.05 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 0.06 5 6 -0.06 0.13 -0.02 0.01 -0.02 0.02 -0.01 0.01 -0.05 6 6 -0.06 -0.13 0.02 0.01 0.02 -0.02 0.01 0.01 -0.05 7 1 0.16 0.05 -0.04 0.42 -0.02 0.04 0.14 0.01 -0.07 8 1 0.16 -0.34 0.04 -0.22 0.39 0.03 -0.04 0.08 -0.05 9 1 0.16 0.34 -0.04 -0.22 -0.39 -0.03 0.04 0.08 -0.05 10 1 0.16 -0.05 0.04 0.42 0.02 -0.04 -0.14 0.01 -0.07 11 1 -0.19 0.38 -0.08 -0.16 0.30 -0.04 -0.20 0.23 0.05 12 1 -0.20 0.26 -0.04 -0.05 0.01 0.01 0.37 -0.47 0.00 13 1 -0.20 -0.26 0.04 -0.05 -0.01 -0.01 -0.37 -0.47 0.00 14 1 -0.19 -0.38 0.08 -0.16 -0.30 0.04 0.20 0.23 0.05 19 20 21 A A A Frequencies -- 1213.4950 1281.2616 1369.8788 Red. masses -- 1.1001 1.2148 1.2868 Frc consts -- 0.9545 1.1750 1.4228 IR Inten -- 0.9710 5.0100 0.5058 Raman Activ -- 24.3043 15.4804 0.1344 Depolar (P) -- 0.7500 0.4611 0.7500 Depolar (U) -- 0.8571 0.6311 0.8571 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 6 -0.02 0.03 -0.01 0.04 -0.01 0.00 0.02 -0.04 -0.01 3 6 0.02 0.03 -0.01 0.04 0.01 0.00 -0.02 -0.04 -0.01 4 6 -0.04 -0.03 -0.01 -0.03 0.02 0.03 -0.05 -0.01 0.01 5 6 0.00 -0.02 0.00 0.01 -0.06 0.05 -0.05 0.07 0.00 6 6 0.00 -0.02 0.00 0.01 0.06 -0.05 0.05 0.07 0.00 7 1 0.52 -0.04 0.08 -0.20 -0.02 0.00 -0.34 0.00 -0.04 8 1 -0.21 0.37 0.05 0.13 -0.18 0.00 -0.16 0.30 0.03 9 1 0.21 0.37 0.05 0.13 0.18 0.00 0.16 0.30 0.03 10 1 -0.52 -0.04 0.08 -0.20 0.02 0.00 0.34 0.00 -0.04 11 1 0.05 -0.13 0.02 -0.27 0.42 0.00 0.22 -0.39 0.03 12 1 -0.06 0.08 0.00 0.10 -0.37 0.06 0.12 -0.19 0.02 13 1 0.06 0.08 0.00 0.10 0.37 -0.06 -0.12 -0.19 0.02 14 1 -0.05 -0.13 0.02 -0.27 -0.42 0.00 -0.22 -0.39 0.03 22 23 24 A A A Frequencies -- 1379.4766 1418.9683 1456.0450 Red. masses -- 1.5671 1.5884 1.6796 Frc consts -- 1.7570 1.8843 2.0981 IR Inten -- 2.7550 1.4628 0.0676 Raman Activ -- 6.3464 0.3950 10.7737 Depolar (P) -- 0.4673 0.7500 0.5993 Depolar (U) -- 0.6370 0.8571 0.7494 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 6 -0.02 0.01 0.00 -0.01 0.06 0.01 0.01 0.14 0.02 3 6 -0.02 -0.01 0.00 0.01 0.06 0.01 0.01 -0.14 -0.02 4 6 0.03 -0.03 0.01 0.09 -0.04 -0.02 -0.10 0.04 0.02 5 6 -0.05 0.14 0.03 -0.10 0.06 0.00 0.01 0.00 0.00 6 6 -0.05 -0.14 -0.03 0.10 0.06 0.00 0.01 0.00 0.00 7 1 0.13 0.02 0.02 0.30 -0.06 0.03 0.48 -0.05 0.06 8 1 -0.06 0.08 0.02 0.22 -0.37 -0.03 0.28 -0.35 -0.03 9 1 -0.06 -0.08 -0.02 -0.22 -0.37 -0.03 0.28 0.35 0.03 10 1 0.13 -0.02 -0.02 -0.30 -0.06 0.03 0.48 0.05 -0.06 11 1 0.12 -0.10 0.00 0.16 -0.36 0.03 0.08 -0.04 -0.07 12 1 0.26 -0.59 0.05 0.12 -0.13 0.03 0.10 0.01 0.00 13 1 0.26 0.59 -0.05 -0.12 -0.13 0.03 0.10 -0.01 0.00 14 1 0.12 0.10 0.00 -0.16 -0.36 0.03 0.08 0.04 0.07 25 26 27 A A A Frequencies -- 1499.8570 1511.1981 1659.8087 Red. masses -- 1.0805 1.1069 7.0688 Frc consts -- 1.4321 1.4894 11.4739 IR Inten -- 1.7351 2.1550 1.6247 Raman Activ -- 25.9153 16.5938 90.8758 Depolar (P) -- 0.7500 0.4503 0.2172 Depolar (U) -- 0.8571 0.6210 0.3570 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 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.25 0.28 0.01 3 6 0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 -0.28 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 0.16 -0.03 5 6 0.04 0.03 -0.03 0.05 0.03 -0.03 -0.03 -0.03 0.02 6 6 -0.04 0.03 -0.03 0.05 -0.03 0.03 -0.03 0.03 -0.02 7 1 -0.01 0.00 0.00 0.06 -0.01 0.01 -0.24 -0.19 -0.07 8 1 0.01 -0.03 0.00 0.02 -0.02 -0.01 -0.04 -0.17 -0.04 9 1 -0.01 -0.03 0.00 0.02 0.02 0.01 -0.04 0.17 0.04 10 1 0.01 0.00 0.00 0.06 0.01 -0.01 -0.24 0.19 0.07 11 1 -0.16 -0.10 0.47 -0.15 -0.10 0.47 -0.21 0.19 0.08 12 1 -0.42 -0.24 -0.09 -0.43 -0.21 -0.09 -0.10 0.02 -0.01 13 1 0.42 -0.24 -0.09 -0.43 0.21 0.09 -0.10 -0.02 0.01 14 1 0.16 -0.10 0.47 -0.15 0.10 -0.47 -0.21 -0.19 -0.08 28 29 30 A A A Frequencies -- 1724.7797 2980.4702 2991.6686 Red. masses -- 5.3684 1.0749 1.0700 Frc consts -- 9.4094 5.6257 5.6422 IR Inten -- 0.5273 14.9069 63.0889 Raman Activ -- 1.3091 197.6604 41.5646 Depolar (P) -- 0.7500 0.1970 0.7500 Depolar (U) -- 0.8571 0.3291 0.8571 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 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.04 0.01 0.00 -0.01 0.00 0.05 -0.02 -0.01 0.05 6 6 -0.04 0.01 0.00 -0.01 0.00 -0.05 0.02 -0.01 0.05 7 1 -0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 0.12 -0.03 -0.11 0.04 0.03 0.04 0.13 0.08 0.09 12 1 0.07 0.01 0.01 0.10 0.02 -0.69 0.09 0.01 -0.68 13 1 -0.07 0.01 0.01 0.10 -0.02 0.69 -0.09 0.01 -0.68 14 1 -0.12 -0.03 -0.11 0.04 -0.03 -0.04 -0.13 0.08 0.09 31 32 33 A A A Frequencies -- 3076.3343 3076.5956 3166.9718 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0900 6.0564 6.4038 IR Inten -- 25.3591 41.9605 0.2084 Raman Activ -- 88.3119 115.4405 44.5190 Depolar (P) -- 0.7500 0.2269 0.7500 Depolar (U) -- 0.8571 0.3699 0.8571 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 5 6 0.04 0.03 0.04 -0.04 -0.03 -0.03 0.00 0.00 0.00 6 6 -0.04 0.03 0.04 -0.04 0.03 0.03 0.00 0.00 0.00 7 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.43 -0.05 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 0.09 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 0.09 10 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.43 -0.05 11 1 -0.53 -0.33 -0.29 0.53 0.35 0.29 -0.02 -0.01 -0.01 12 1 0.03 0.01 -0.16 -0.02 -0.01 0.04 0.00 0.00 0.00 13 1 -0.03 0.01 -0.16 -0.02 0.01 -0.05 0.00 0.00 0.00 14 1 0.52 -0.33 -0.29 0.54 -0.35 -0.29 0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 3174.0297 3188.5641 3197.9076 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4454 6.5680 6.6196 IR Inten -- 7.3593 58.3255 23.5178 Raman Activ -- 125.6180 27.6014 274.7243 Depolar (P) -- 0.6706 0.7500 0.1060 Depolar (U) -- 0.8028 0.8571 0.1916 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 6 0.03 0.02 0.01 -0.04 -0.01 -0.01 -0.05 -0.02 -0.01 3 6 0.03 -0.02 -0.01 0.04 -0.01 -0.01 -0.05 0.02 0.01 4 6 0.00 0.05 0.01 0.00 -0.05 -0.01 0.00 0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.57 0.06 0.00 0.55 0.06 0.00 0.40 0.04 8 1 -0.35 -0.19 -0.06 0.38 0.19 0.07 0.50 0.27 0.09 9 1 -0.35 0.19 0.06 -0.38 0.19 0.07 0.50 -0.27 -0.09 10 1 0.00 -0.57 -0.06 0.00 0.55 0.06 0.00 -0.40 -0.04 11 1 -0.03 -0.02 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 -0.03 0.02 0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 357.06732 358.00690 675.04250 X 1.00000 0.00006 0.00000 Y -0.00006 1.00000 0.00107 Z 0.00000 -0.00107 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24257 0.24193 0.12831 Rotational constants (GHZ): 5.05434 5.04108 2.67352 Zero-point vibrational energy 322492.3 (Joules/Mol) 77.07750 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 274.44 435.46 692.15 748.01 823.95 (Kelvin) 970.83 1101.54 1124.41 1235.78 1351.00 1397.62 1399.19 1423.45 1457.17 1516.29 1551.74 1701.51 1728.47 1745.95 1843.45 1970.95 1984.76 2041.58 2094.92 2157.96 2174.27 2388.09 2481.57 4288.23 4304.34 4426.15 4426.53 4556.56 4566.72 4587.63 4601.07 Zero-point correction= 0.122831 (Hartree/Particle) Thermal correction to Energy= 0.128004 Thermal correction to Enthalpy= 0.128948 Thermal correction to Gibbs Free Energy= 0.094580 Sum of electronic and zero-point Energies= -233.296106 Sum of electronic and thermal Energies= -233.290933 Sum of electronic and thermal Enthalpies= -233.289988 Sum of electronic and thermal Free Energies= -233.324356 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.324 19.954 72.333 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.546 13.993 7.318 Vibration 1 0.634 1.853 2.221 Vibration 2 0.694 1.669 1.402 Vibration 3 0.837 1.292 0.707 Vibration 4 0.875 1.206 0.610 Vibration 5 0.929 1.090 0.499 Q Log10(Q) Ln(Q) Total Bot 0.313492D-43 -43.503774 -100.171141 Total V=0 0.987098D+13 12.994360 29.920620 Vib (Bot) 0.105875D-55 -55.975206 -128.887675 Vib (Bot) 1 0.104897D+01 0.020762 0.047807 Vib (Bot) 2 0.627412D+00 -0.202447 -0.466152 Vib (Bot) 3 0.347338D+00 -0.459248 -1.057458 Vib (Bot) 4 0.310503D+00 -0.507935 -1.169563 Vib (Bot) 5 0.268038D+00 -0.571803 -1.316625 Vib (V=0) 0.333371D+01 0.522928 1.204086 Vib (V=0) 1 0.166204D+01 0.220641 0.508045 Vib (V=0) 2 0.130228D+01 0.114703 0.264113 Vib (V=0) 3 0.110881D+01 0.044855 0.103283 Vib (V=0) 4 0.108857D+01 0.036855 0.084863 Vib (V=0) 5 0.106731D+01 0.028292 0.065145 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105156D+06 5.021833 11.563197 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012610 -0.000012195 0.000012842 2 6 -0.000015375 -0.000003666 -0.000020150 3 6 0.000025332 0.000001921 0.000003595 4 6 -0.000004323 0.000015501 0.000014820 5 6 -0.000006717 -0.000018117 -0.000025088 6 6 0.000026833 0.000014384 -0.000008670 7 1 -0.000002513 -0.000007593 0.000002260 8 1 0.000001154 -0.000004545 0.000002175 9 1 -0.000001955 0.000004647 -0.000000765 10 1 0.000000107 0.000007877 0.000002090 11 1 -0.000004692 0.000003606 0.000002923 12 1 0.000006833 0.000012466 0.000008081 13 1 -0.000011393 -0.000011683 -0.000000020 14 1 -0.000000679 -0.000002603 0.000005908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026833 RMS 0.000010996 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000013( 1) -0.000012( 15) 0.000013( 29) 2 C -0.000015( 2) -0.000004( 16) -0.000020( 30) 3 C 0.000025( 3) 0.000002( 17) 0.000004( 31) 4 C -0.000004( 4) 0.000016( 18) 0.000015( 32) 5 C -0.000007( 5) -0.000018( 19) -0.000025( 33) 6 C 0.000027( 6) 0.000014( 20) -0.000009( 34) 7 H -0.000003( 7) -0.000008( 21) 0.000002( 35) 8 H 0.000001( 8) -0.000005( 22) 0.000002( 36) 9 H -0.000002( 9) 0.000005( 23) -0.000001( 37) 10 H 0.000000( 10) 0.000008( 24) 0.000002( 38) 11 H -0.000005( 11) 0.000004( 25) 0.000003( 39) 12 H 0.000007( 12) 0.000012( 26) 0.000008( 40) 13 H -0.000011( 13) -0.000012( 27) 0.000000( 41) 14 H -0.000001( 14) -0.000003( 28) 0.000006( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000026833 RMS 0.000010996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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. Eigenvalues --- 0.00242 0.00755 0.01772 0.01958 0.03457 Eigenvalues --- 0.03718 0.04808 0.05040 0.05305 0.05451 Eigenvalues --- 0.06020 0.07122 0.07916 0.08131 0.08620 Eigenvalues --- 0.11666 0.12901 0.13854 0.17649 0.18775 Eigenvalues --- 0.19463 0.21332 0.24019 0.35552 0.36272 Eigenvalues --- 0.55991 0.58177 0.68282 0.75613 0.82153 Eigenvalues --- 0.82369 0.83177 0.92895 0.96383 1.33902 Eigenvalues --- 1.43875 Angle between quadratic step and forces= 81.63 degrees. Linear search not attempted -- first point. TrRot= 0.000007 -0.000001 -0.000012 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.42094 -0.00001 0.00000 -0.00001 0.00000 -2.42094 Y1 0.14104 -0.00001 0.00000 -0.00006 -0.00006 0.14098 Z1 -1.19673 0.00001 0.00000 -0.00002 -0.00003 -1.19677 X2 -2.40236 -0.00002 0.00000 -0.00001 0.00000 -2.40236 Y2 0.14930 0.00000 0.00000 -0.00008 -0.00008 0.14923 Z2 1.34168 -0.00002 0.00000 -0.00004 -0.00005 1.34163 X3 -0.01245 0.00003 0.00000 0.00005 0.00005 -0.01240 Y3 0.29245 0.00000 0.00000 0.00007 0.00007 0.29253 Z3 2.74008 0.00000 0.00000 -0.00003 -0.00004 2.74004 X4 2.20303 0.00000 0.00000 0.00003 0.00004 2.20307 Y4 -0.10118 0.00002 0.00000 0.00005 0.00005 -0.10113 Z4 1.56506 0.00001 0.00000 -0.00001 -0.00002 1.56504 X5 2.26836 -0.00001 0.00000 -0.00008 -0.00007 2.26829 Y5 -0.78220 -0.00002 0.00000 -0.00014 -0.00014 -0.78234 Z5 -1.20929 -0.00003 0.00000 -0.00003 -0.00005 -1.20934 X6 0.02204 0.00003 0.00000 0.00008 0.00009 0.02213 Y6 0.36319 0.00001 0.00000 0.00014 0.00014 0.36333 Z6 -2.66220 -0.00001 0.00000 0.00003 0.00002 -2.66218 X7 -4.19402 0.00000 0.00000 -0.00001 -0.00001 -4.19403 Y7 0.10000 -0.00001 0.00000 -0.00020 -0.00020 0.09980 Z7 -2.23639 0.00000 0.00000 -0.00002 -0.00003 -2.23642 X8 -4.16040 0.00000 0.00000 0.00004 0.00004 -4.16035 Y8 0.08642 0.00000 0.00000 -0.00025 -0.00025 0.08616 Z8 2.40502 0.00000 0.00000 0.00001 0.00000 2.40502 X9 -0.07618 0.00000 0.00000 0.00000 0.00000 -0.07618 Y9 0.68862 0.00000 0.00000 0.00025 0.00025 0.68887 Z9 4.75610 0.00000 0.00000 -0.00006 -0.00008 4.75602 X10 3.97188 0.00000 0.00000 0.00004 0.00005 3.97193 Y10 -0.05935 0.00001 0.00000 0.00018 0.00018 -0.05917 Z10 2.61187 0.00000 0.00000 -0.00003 -0.00004 2.61183 X11 4.05126 0.00000 0.00000 -0.00002 -0.00001 4.05124 Y11 -0.17924 0.00000 0.00000 -0.00036 -0.00036 -0.17960 Z11 -2.07544 0.00000 0.00000 -0.00003 -0.00005 -2.07549 X12 2.22198 0.00001 0.00000 -0.00031 -0.00030 2.22168 Y12 -2.86035 0.00001 0.00000 -0.00011 -0.00011 -2.86046 Z12 -1.37934 0.00001 0.00000 0.00014 0.00013 -1.37921 X13 0.38776 -0.00001 0.00000 0.00004 0.00005 0.38781 Y13 2.38292 -0.00001 0.00000 0.00016 0.00016 2.38308 Z13 -3.03196 0.00000 0.00000 0.00033 0.00031 -3.03164 X14 -0.14843 0.00000 0.00000 0.00007 0.00008 -0.14835 Y14 -0.53475 0.00000 0.00000 0.00035 0.00035 -0.53439 Z14 -4.52153 0.00001 0.00000 -0.00006 -0.00007 -4.52160 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000357 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-4.690723D-09 Optimization completed. -- Stationary point found. 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Whitney Brown Job cpu time: 0 days 0 hours 35 minutes 59.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 16:53:45 2010.