Entering Gaussian System, Link 0=g03 Input=b0001.gjf Output=b0001.log Initial command: l1.exe .\gxx.inp b0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1684. 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 15-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; ------------ Cyclopentane ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.99509 0.32047 -0.75834 C -1.01998 0.13729 0.76875 C 0.45443 0.32428 1.16278 C 1.24075 -0.40008 0.04351 C 0.31243 -0.37837 -1.20997 H -0.95045 1.39193 -0.99433 H -1.88437 -0.08135 -1.25638 H -1.69655 0.83397 1.27684 H -1.34819 -0.88113 1.01977 H 0.69776 1.39527 1.16146 H 0.68868 -0.05855 2.16234 H 2.20938 0.07399 -0.14764 H 1.45087 -1.43442 0.33988 H 0.77471 0.13942 -2.05716 H 0.10295 -1.40066 -1.54515 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 -0.995093 0.320470 -0.758338 2 6 0 -1.019981 0.137287 0.768746 3 6 0 0.454432 0.324280 1.162779 4 6 0 1.240748 -0.400083 0.043513 5 6 0 0.312426 -0.378366 -1.209970 6 1 0 -0.950446 1.391925 -0.994335 7 1 0 -1.884371 -0.081349 -1.256379 8 1 0 -1.696554 0.833968 1.276838 9 1 0 -1.348186 -0.881128 1.019769 10 1 0 0.697762 1.395275 1.161459 11 1 0 0.688684 -0.058554 2.162339 12 1 0 2.209383 0.073993 -0.147644 13 1 0 1.450871 -1.434424 0.339884 14 1 0 0.774714 0.139424 -2.057161 15 1 0 0.102948 -1.400659 -1.545149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538233 0.000000 3 C 2.406622 1.537570 0.000000 4 C 2.482166 2.434261 1.547822 0.000000 5 C 1.549823 2.440600 2.478672 1.559959 0.000000 6 H 1.098046 2.165042 2.786878 3.014922 2.185241 7 H 1.095590 2.212714 3.389227 3.399659 2.217271 8 H 2.213067 1.096026 2.213489 3.416390 3.419060 9 H 2.174897 1.099046 2.173221 2.808391 2.825268 10 H 2.776073 2.165039 1.098290 2.183563 2.986296 11 H 3.392509 2.213592 1.095699 2.216042 3.408273 12 H 3.271447 3.357465 2.204474 1.095237 2.220723 13 H 3.204447 2.959612 2.182449 1.096288 2.193937 14 H 2.202711 3.347639 3.241106 2.218352 1.095239 15 H 2.187933 2.996725 3.229835 2.195356 1.096042 6 7 8 9 10 6 H 0.000000 7 H 1.763922 0.000000 8 H 2.454836 2.700049 0.000000 9 H 3.062937 2.471435 1.768898 0.000000 10 H 2.713678 3.833245 2.461936 3.063982 0.000000 11 H 3.841253 4.278874 2.696306 2.476072 1.765066 12 H 3.526804 4.244084 4.226471 3.864118 2.396776 13 H 3.941409 3.937347 3.991211 2.933103 3.041275 14 H 2.382128 2.785808 4.207743 3.875013 3.455807 15 H 3.035055 2.402791 4.024348 2.992408 3.936595 11 12 13 14 15 11 H 0.000000 12 H 2.768776 0.000000 13 H 2.407341 1.757369 0.000000 14 H 4.225018 2.389312 2.946185 0.000000 15 H 3.986202 2.926549 2.317625 1.756496 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247928 -0.269351 -0.195225 2 6 0 0.153355 -1.247848 0.263700 3 6 0 -1.140420 -0.565010 -0.209588 4 6 0 -0.903873 0.937084 0.079393 5 6 0 0.643444 1.134464 0.061395 6 1 0 1.432748 -0.409445 -1.268500 7 1 0 2.204371 -0.419281 0.317666 8 1 0 0.281831 -2.259582 -0.137748 9 1 0 0.155438 -1.326809 1.359904 10 1 0 -1.262296 -0.726240 -1.289122 11 1 0 -2.040691 -0.954701 0.278477 12 1 0 -1.413732 1.578137 -0.647682 13 1 0 -1.306471 1.198839 1.064911 14 1 0 0.958892 1.854991 -0.700761 15 1 0 0.987302 1.528050 1.024806 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4558979 6.4556746 3.7234097 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.358242775699 -0.508999478394 -0.368921487866 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.358242775699 -0.508999478394 -0.368921487866 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.358242775699 -0.508999478394 -0.368921487866 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.358242775699 -0.508999478394 -0.368921487866 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.289798105623 -2.358090347752 0.498320970026 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.289798105623 -2.358090347752 0.498320970026 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.289798105623 -2.358090347752 0.498320970026 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.289798105623 -2.358090347752 0.498320970026 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.155081455020 -1.067713994713 -0.396064814581 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 -2.155081455020 -1.067713994713 -0.396064814581 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 -2.155081455020 -1.067713994713 -0.396064814581 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.155081455020 -1.067713994713 -0.396064814581 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.708071676490 1.770832584309 0.150031079982 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 -1.708071676490 1.770832584309 0.150031079982 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 -1.708071676490 1.770832584309 0.150031079982 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.708071676490 1.770832584309 0.150031079982 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.215933543549 2.143827007286 0.116019701458 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 1.215933543549 2.143827007286 0.116019701458 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 1.215933543549 2.143827007286 0.116019701458 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.215933543549 2.143827007286 0.116019701458 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 2.707501729061 -0.773738167457 -2.397117760595 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 2.707501729061 -0.773738167457 -2.397117760595 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 4.165657016934 -0.792326738097 0.600301813926 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 4.165657016934 -0.792326738097 0.600301813926 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.532584160757 -4.269990924628 -0.260305101343 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.532584160757 -4.269990924628 -0.260305101343 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 0.293735673587 -2.507304981688 2.569845324505 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 0.293735673587 -2.507304981688 2.569845324505 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -2.385393222743 -1.372395480830 -2.436086823319 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -2.385393222743 -1.372395480830 -2.436086823319 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -3.856347700569 -1.804123785663 0.526245294740 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -3.856347700569 -1.804123785663 0.526245294740 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -2.671566692459 2.982247525936 -1.223941310266 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -2.671566692459 2.982247525936 -1.223941310266 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 -2.468873129786 2.265476928629 2.012390222688 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 -2.468873129786 2.265476928629 2.012390222688 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 37 S 3 bf 92 - 92 1.812043885768 3.505424676739 -1.324246981428 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 38 S 1 bf 93 - 93 1.812043885768 3.505424676739 -1.324246981428 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 39 S 3 bf 94 - 94 1.865730519295 2.887596322645 1.936602626975 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 40 S 1 bf 95 - 95 1.865730519295 2.887596322645 1.936602626975 0.1612777588D+00 0.1000000000D+01 There are 95 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. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.9054260519 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 95 RedAO= T NBF= 95 NBsUse= 95 1.00D-06 NBFU= 95 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) 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) 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) = -196.557079631 A.U. after 11 cycles Convg = 0.3621D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 95 NBasis= 95 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 95 NOA= 20 NOB= 20 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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= 48 IRICut= 48 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 48 degrees of freedom in the 1st order CPHF. 45 vectors were produced by pass 0. AX will form 45 AO Fock derivatives at one time. 45 vectors were produced by pass 1. 45 vectors were produced by pass 2. 45 vectors were produced by pass 3. 45 vectors were produced by pass 4. 16 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.51D-15 Conv= 1.00D-12. Inverted reduced A of dimension 244 with in-core refinement. Isotropic polarizability for W= 0.000000 50.35 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17300 -10.17286 -10.17284 -10.17267 -10.17256 Alpha occ. eigenvalues -- -0.82114 -0.69794 -0.69756 -0.56169 -0.55456 Alpha occ. eigenvalues -- -0.47168 -0.46805 -0.40685 -0.40563 -0.33086 Alpha occ. eigenvalues -- -0.33044 -0.32619 -0.32270 -0.31761 -0.30923 Alpha virt. eigenvalues -- 0.08541 0.10076 0.14754 0.14763 0.17199 Alpha virt. eigenvalues -- 0.17829 0.17919 0.18744 0.19027 0.19400 Alpha virt. eigenvalues -- 0.21661 0.25607 0.25730 0.30141 0.31456 Alpha virt. eigenvalues -- 0.51339 0.54498 0.55333 0.57737 0.59075 Alpha virt. eigenvalues -- 0.59541 0.65642 0.66415 0.67590 0.67703 Alpha virt. eigenvalues -- 0.72536 0.75483 0.81013 0.81998 0.85776 Alpha virt. eigenvalues -- 0.86332 0.87959 0.89296 0.89715 0.93733 Alpha virt. eigenvalues -- 0.93873 0.95571 0.95693 0.97197 1.02084 Alpha virt. eigenvalues -- 1.18146 1.31808 1.34370 1.34482 1.58316 Alpha virt. eigenvalues -- 1.61096 1.67145 1.78733 1.81531 1.82751 Alpha virt. eigenvalues -- 1.83853 1.91483 1.97703 2.00057 2.01370 Alpha virt. eigenvalues -- 2.05389 2.06922 2.08626 2.17455 2.23529 Alpha virt. eigenvalues -- 2.25061 2.38187 2.38529 2.44072 2.53668 Alpha virt. eigenvalues -- 2.54049 2.61868 2.61938 2.63222 2.83846 Alpha virt. eigenvalues -- 4.14234 4.27230 4.27631 4.54671 4.61037 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.17300 -10.17286 -10.17284 -10.17267 -10.17256 1 1 C 1S 0.31443 -0.50920 0.35977 0.54848 -0.44473 2 2S 0.01555 -0.02572 0.01797 0.02820 -0.02249 3 2PX 0.00004 0.00011 -0.00002 -0.00016 0.00003 4 2PY -0.00005 -0.00002 0.00008 -0.00008 -0.00003 5 2PZ -0.00002 0.00007 -0.00001 -0.00007 -0.00003 6 3S -0.00244 0.00724 -0.00503 -0.01568 0.01229 7 3PX -0.00029 -0.00048 -0.00049 0.00270 -0.00164 8 3PY 0.00077 -0.00057 -0.00194 -0.00144 -0.00075 9 3PZ -0.00004 -0.00046 0.00013 -0.00017 0.00084 10 4XX -0.00296 0.00472 -0.00330 -0.00478 0.00375 11 4YY -0.00318 0.00481 -0.00334 -0.00470 0.00386 12 4ZZ -0.00294 0.00452 -0.00325 -0.00471 0.00390 13 4XY 0.00002 -0.00004 -0.00013 -0.00001 -0.00007 14 4XZ 0.00009 -0.00006 0.00007 0.00004 0.00000 15 4YZ 0.00000 0.00002 0.00005 0.00002 0.00004 16 2 C 1S 0.20205 -0.07932 0.66716 -0.05969 0.70028 17 2S 0.00979 -0.00403 0.03371 -0.00305 0.03556 18 2PX 0.00001 0.00011 0.00000 0.00012 -0.00001 19 2PY -0.00010 0.00000 0.00014 0.00000 0.00013 20 2PZ 0.00000 -0.00001 0.00007 0.00000 0.00000 21 3S -0.00068 0.00122 -0.00992 0.00148 -0.01848 22 3PX -0.00007 -0.00163 -0.00008 0.00216 0.00043 23 3PY 0.00092 -0.00005 -0.00080 0.00051 -0.00238 24 3PZ 0.00014 0.00004 -0.00028 -0.00003 0.00093 25 4XX -0.00209 0.00073 -0.00629 0.00055 -0.00606 26 4YY -0.00189 0.00076 -0.00616 0.00050 -0.00602 27 4ZZ -0.00197 0.00071 -0.00597 0.00052 -0.00613 28 4XY -0.00003 0.00009 -0.00001 -0.00010 -0.00002 29 4XZ -0.00001 -0.00004 -0.00002 0.00007 0.00001 30 4YZ 0.00008 -0.00002 0.00013 0.00000 0.00000 31 3 C 1S 0.29142 0.39306 0.45515 -0.52094 -0.51791 32 2S 0.01438 0.01992 0.02279 -0.02676 -0.02623 33 2PX -0.00004 0.00010 0.00002 -0.00017 -0.00004 34 2PY -0.00006 0.00003 0.00010 0.00004 -0.00004 35 2PZ -0.00002 -0.00006 -0.00003 0.00007 -0.00002 36 3S -0.00196 -0.00556 -0.00609 0.01436 0.01403 37 3PX 0.00018 -0.00088 0.00081 0.00192 0.00198 38 3PY 0.00086 0.00087 -0.00149 0.00217 -0.00015 39 3PZ -0.00005 0.00042 0.00024 0.00012 0.00084 40 4XX -0.00275 -0.00363 -0.00425 0.00457 0.00438 41 4YY -0.00296 -0.00376 -0.00422 0.00448 0.00452 42 4ZZ -0.00274 -0.00348 -0.00411 0.00449 0.00454 43 4XY 0.00005 -0.00004 0.00012 -0.00001 0.00003 44 4XZ -0.00008 -0.00003 -0.00009 0.00005 -0.00001 45 4YZ -0.00003 -0.00004 0.00002 -0.00002 0.00003 46 4 C 1S 0.61251 0.58294 -0.22275 0.44952 0.13971 47 2S 0.03054 0.02949 -0.01141 0.02319 0.00702 48 2PX -0.00002 0.00009 0.00001 -0.00003 0.00002 49 2PY -0.00002 -0.00001 0.00009 -0.00006 0.00005 50 2PZ 0.00004 0.00002 -0.00005 0.00003 -0.00008 51 3S -0.00725 -0.01164 0.00465 -0.01643 -0.00444 52 3PX 0.00053 -0.00173 -0.00080 -0.00213 0.00031 53 3PY 0.00021 -0.00047 -0.00134 0.00250 0.00101 54 3PZ -0.00011 -0.00027 0.00012 0.00033 0.00064 55 4XX -0.00588 -0.00515 0.00210 -0.00375 -0.00125 56 4YY -0.00576 -0.00534 0.00191 -0.00372 -0.00107 57 4ZZ -0.00556 -0.00510 0.00189 -0.00381 -0.00123 58 4XY -0.00011 -0.00002 -0.00005 0.00005 -0.00001 59 4XZ 0.00000 0.00001 -0.00001 0.00001 0.00003 60 4YZ -0.00007 -0.00005 -0.00003 0.00000 0.00000 61 5 C 1S 0.62116 -0.47564 -0.39332 -0.45706 0.10256 62 2S 0.03095 -0.02404 -0.02004 -0.02354 0.00514 63 2PX 0.00002 0.00009 -0.00001 -0.00004 -0.00004 64 2PY -0.00002 0.00000 0.00008 0.00004 0.00004 65 2PZ 0.00004 0.00000 -0.00005 -0.00002 -0.00009 66 3S -0.00719 0.00957 0.00832 0.01664 -0.00316 67 3PX -0.00057 -0.00205 0.00056 -0.00141 -0.00056 68 3PY -0.00003 0.00035 -0.00111 -0.00298 0.00068 69 3PZ -0.00009 0.00022 0.00012 -0.00031 0.00058 70 4XX -0.00600 0.00417 0.00357 0.00379 -0.00094 71 4YY -0.00581 0.00437 0.00348 0.00381 -0.00077 72 4ZZ -0.00563 0.00417 0.00338 0.00389 -0.00091 73 4XY 0.00007 -0.00009 0.00008 0.00005 -0.00004 74 4XZ 0.00002 -0.00001 0.00001 0.00001 -0.00003 75 4YZ -0.00006 0.00005 -0.00001 0.00000 -0.00001 76 6 H 1S -0.00017 0.00005 -0.00007 0.00031 -0.00014 77 2S 0.00076 -0.00175 0.00099 0.00184 -0.00113 78 7 H 1S -0.00015 0.00012 -0.00007 0.00010 -0.00012 79 2S 0.00090 -0.00095 0.00105 0.00111 -0.00148 80 8 H 1S -0.00010 0.00002 -0.00015 0.00000 0.00013 81 2S 0.00092 -0.00013 0.00132 -0.00013 0.00192 82 9 H 1S -0.00021 0.00000 -0.00005 -0.00002 0.00025 83 2S 0.00039 -0.00027 0.00212 -0.00019 0.00204 84 10 H 1S -0.00018 -0.00002 -0.00009 -0.00027 -0.00017 85 2S 0.00069 0.00142 0.00133 -0.00175 -0.00139 86 11 H 1S -0.00014 -0.00010 -0.00010 -0.00007 -0.00013 87 2S 0.00088 0.00061 0.00119 -0.00101 -0.00162 88 12 H 1S -0.00019 0.00001 0.00000 0.00026 0.00008 89 2S 0.00154 0.00160 -0.00043 0.00120 0.00076 90 13 H 1S -0.00017 0.00004 -0.00005 0.00033 0.00004 91 2S 0.00169 0.00184 -0.00086 0.00138 0.00010 92 14 H 1S -0.00020 -0.00002 -0.00002 -0.00027 0.00006 93 2S 0.00158 -0.00137 -0.00096 -0.00127 0.00065 94 15 H 1S -0.00018 -0.00002 -0.00006 -0.00033 0.00002 95 2S 0.00170 -0.00145 -0.00136 -0.00137 -0.00001 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.82114 -0.69794 -0.69756 -0.56169 -0.55456 1 1 C 1S -0.09710 -0.12731 -0.02785 0.08218 0.06918 2 2S 0.18108 0.24639 0.05388 -0.16502 -0.14182 3 2PX -0.05273 0.01647 -0.01924 -0.08837 -0.05278 4 2PY 0.00831 0.02167 -0.10155 -0.04588 0.11016 5 2PZ 0.01282 0.00286 0.00639 0.08047 0.02422 6 3S 0.13752 0.21974 0.04807 -0.17734 -0.13947 7 3PX -0.00976 0.00666 -0.00461 -0.02655 -0.02807 8 3PY 0.00226 0.00467 -0.02396 -0.01497 0.03971 9 3PZ 0.00040 -0.00083 0.00055 0.03067 0.01079 10 4XX 0.00315 -0.00228 0.00352 0.00144 -0.00215 11 4YY 0.00013 -0.00176 -0.00525 0.00991 0.01198 12 4ZZ -0.00278 0.00073 0.00079 -0.00482 -0.00502 13 4XY -0.00040 -0.00267 0.01001 0.00597 -0.00230 14 4XZ -0.00179 0.00129 -0.00130 -0.00561 -0.00212 15 4YZ 0.00014 0.00112 -0.00368 -0.00343 0.00214 16 2 C 1S -0.09982 -0.01141 -0.12703 -0.10769 -0.00456 17 2S 0.18617 0.02206 0.24577 0.21700 0.00940 18 2PX -0.00677 0.10486 -0.00771 0.01542 -0.12066 19 2PY 0.05341 0.01184 -0.01274 -0.09314 -0.01952 20 2PZ -0.01859 -0.00035 -0.00778 0.09820 0.00187 21 3S 0.14140 0.01978 0.21961 0.23168 0.00917 22 3PX -0.00115 0.02460 -0.00154 0.00495 -0.04106 23 3PY 0.00948 0.00250 -0.00531 -0.03010 -0.00743 24 3PZ -0.00168 0.00007 0.00065 0.03687 0.00089 25 4XX -0.00013 -0.00255 -0.00304 -0.01518 0.00062 26 4YY 0.00284 0.00222 -0.00146 0.00131 -0.00124 27 4ZZ -0.00243 0.00001 0.00074 0.00579 0.00033 28 4XY -0.00046 0.01069 -0.00125 -0.00220 -0.00618 29 4XZ 0.00030 -0.00542 0.00033 -0.00120 0.00558 30 4YZ -0.00235 -0.00055 0.00087 0.00646 0.00088 31 3 C 1S -0.09768 0.11987 -0.04962 0.08753 -0.06241 32 2S 0.18215 -0.23197 0.09605 -0.17589 0.12803 33 2PX 0.04911 0.02860 0.03911 0.09746 -0.01441 34 2PY 0.02126 -0.03343 -0.08926 -0.01506 -0.12115 35 2PZ 0.01396 -0.00255 0.00649 0.08412 -0.02299 36 3S 0.13842 -0.20694 0.08553 -0.18878 0.12578 37 3PX 0.00890 0.00927 0.00881 0.02985 -0.01342 38 3PY 0.00458 -0.00673 -0.02125 -0.00538 -0.04554 39 3PZ 0.00064 0.00085 0.00026 0.03188 -0.01031 40 4XX 0.00274 0.00451 0.00638 0.00407 0.00264 41 4YY 0.00043 -0.00081 -0.00877 0.00784 -0.01142 42 4ZZ -0.00272 -0.00054 0.00088 -0.00503 0.00449 43 4XY 0.00119 -0.00332 -0.00587 -0.00775 0.00127 44 4XZ 0.00180 0.00190 0.00192 0.00654 -0.00106 45 4YZ 0.00065 -0.00143 -0.00334 -0.00163 -0.00320 46 4 C 1S -0.09287 0.08783 0.10161 -0.03516 0.10112 47 2S 0.17352 -0.16975 -0.19659 0.07031 -0.20630 48 2PX 0.03429 0.06293 -0.04235 0.04631 0.11176 49 2PY -0.03910 0.04880 -0.05470 0.09379 -0.05447 50 2PZ -0.00472 0.00685 -0.00523 0.05550 -0.01709 51 3S 0.12984 -0.15235 -0.17530 0.07625 -0.20494 52 3PX 0.00631 0.01520 -0.00905 0.01597 0.04641 53 3PY -0.00645 0.01067 -0.01417 0.02837 -0.02757 54 3PZ 0.00054 0.00102 -0.00152 0.02256 -0.00746 55 4XX 0.00175 0.00939 -0.00524 0.00252 0.01022 56 4YY 0.00223 -0.00608 0.00831 -0.00788 0.00528 57 4ZZ -0.00306 -0.00113 -0.00085 0.00243 -0.00792 58 4XY -0.00173 0.00024 0.00065 -0.00288 0.00859 59 4XZ -0.00021 -0.00047 0.00019 -0.00059 0.00057 60 4YZ 0.00083 -0.00102 0.00171 -0.00331 0.00315 61 5 C 1S -0.09243 -0.06887 0.11576 -0.02749 -0.10344 62 2S 0.17277 0.13308 -0.22392 0.05495 0.21093 63 2PX -0.02380 0.08148 0.04069 -0.07425 0.08829 64 2PY -0.04602 -0.03838 -0.03633 0.07412 0.08811 65 2PZ -0.00363 -0.00776 -0.00422 0.05298 0.01358 66 3S 0.12887 0.11960 -0.19994 0.05961 0.20973 67 3PX -0.00437 0.01924 0.00901 -0.02422 0.03593 68 3PY -0.00761 -0.00841 -0.01000 0.02214 0.04082 69 3PZ 0.00047 -0.00139 -0.00127 0.02173 0.00594 70 4XX 0.00113 -0.00909 -0.00253 0.00166 -0.01339 71 4YY 0.00292 0.00645 0.00621 -0.00590 -0.00260 72 4ZZ -0.00308 0.00094 -0.00113 0.00194 0.00818 73 4XY 0.00139 -0.00485 -0.00355 0.00501 0.00655 74 4XZ -0.00010 -0.00051 -0.00033 0.00105 0.00181 75 4YZ 0.00072 0.00105 0.00124 -0.00252 -0.00275 76 6 H 1S 0.04776 0.08293 0.01975 -0.10790 -0.07817 77 2S 0.00579 0.02186 0.00559 -0.05149 -0.03416 78 7 H 1S 0.04230 0.08964 0.01864 -0.08233 -0.08049 79 2S 0.00586 0.02537 0.00540 -0.03988 -0.03537 80 8 H 1S 0.04314 0.00815 0.08976 0.11195 0.00528 81 2S 0.00548 0.00229 0.02555 0.05286 0.00227 82 9 H 1S 0.04942 0.00710 0.08086 0.13631 0.00512 83 2S 0.00575 0.00177 0.02064 0.06399 0.00218 84 10 H 1S 0.04815 -0.07736 0.03370 -0.11390 0.07045 85 2S 0.00579 -0.02015 0.00918 -0.05421 0.03066 86 11 H 1S 0.04246 -0.08465 0.03406 -0.08860 0.07253 87 2S 0.00581 -0.02391 0.00980 -0.04268 0.03177 88 12 H 1S 0.04158 -0.06057 -0.07113 0.02689 -0.11713 89 2S 0.00590 -0.01719 -0.02066 0.01396 -0.05280 90 13 H 1S 0.04430 -0.06025 -0.06844 0.05451 -0.11516 91 2S 0.00558 -0.01717 -0.01906 0.02622 -0.05168 92 14 H 1S 0.04166 0.04730 -0.08072 0.01785 0.11960 93 2S 0.00585 0.01334 -0.02342 0.00953 0.05402 94 15 H 1S 0.04378 0.04755 -0.07857 0.04574 0.11797 95 2S 0.00558 0.01372 -0.02212 0.02191 0.05308 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.47168 -0.46805 -0.40685 -0.40563 -0.33086 1 1 C 1S -0.01865 0.00317 -0.00024 0.00249 0.03105 2 2S 0.03976 -0.00595 0.00015 -0.00401 -0.06769 3 2PX 0.09320 -0.21619 0.02886 0.03051 0.31150 4 2PY 0.04307 0.04849 0.08717 -0.04248 -0.06013 5 2PZ 0.17287 0.02288 0.05567 0.27236 -0.00824 6 3S 0.03750 -0.00900 0.00327 -0.01265 -0.12251 7 3PX 0.04767 -0.08824 0.01228 0.00555 0.14478 8 3PY 0.01528 0.02016 0.04290 -0.01665 -0.02253 9 3PZ 0.07146 0.00094 0.02611 0.12737 -0.02122 10 4XX 0.00418 0.00373 0.00033 0.00844 0.01378 11 4YY -0.00386 -0.00254 0.00082 0.00126 -0.00862 12 4ZZ -0.00258 -0.00650 -0.00152 -0.01119 0.00281 13 4XY -0.00338 -0.00198 -0.00415 0.00083 -0.00287 14 4XZ 0.00191 -0.00676 -0.00011 0.00641 0.01056 15 4YZ 0.00090 0.00099 -0.00881 -0.00131 -0.00125 16 2 C 1S 0.02262 0.00484 -0.00430 -0.00036 0.00397 17 2S -0.04813 -0.00993 0.00662 0.00058 -0.00877 18 2PX -0.01513 -0.02846 -0.01407 0.11870 -0.16668 19 2PY 0.08893 0.23019 0.05030 0.01854 -0.06849 20 2PZ 0.16828 -0.02583 0.26580 0.01955 0.00137 21 3S -0.04502 -0.01219 0.02342 0.00191 -0.01536 22 3PX -0.00761 -0.01185 -0.00579 0.05469 -0.05360 23 3PY 0.04823 0.09603 0.01725 0.00790 -0.02850 24 3PZ 0.06720 -0.00045 0.12668 0.00935 0.00309 25 4XX 0.00629 -0.00279 -0.00263 -0.00131 0.00142 26 4YY -0.00542 0.00205 -0.00799 0.00051 -0.00019 27 4ZZ 0.00248 -0.00467 0.01198 0.00090 -0.00008 28 4XY 0.00162 -0.00067 0.00049 0.00500 -0.01380 29 4XZ 0.00009 0.00099 -0.00023 0.00700 0.00412 30 4YZ 0.00022 -0.00780 -0.00342 0.00063 0.00195 31 3 C 1S -0.01963 0.00330 0.00032 -0.00281 -0.02852 32 2S 0.04182 -0.00632 -0.00064 0.00451 0.06252 33 2PX -0.10202 0.19905 -0.05407 0.01460 0.24995 34 2PY 0.01147 0.10010 0.07484 0.06008 0.17249 35 2PZ 0.17168 0.02501 0.09186 -0.25996 0.01175 36 3S 0.03941 -0.00914 -0.00023 0.01463 0.11164 37 3PX -0.05087 0.08152 -0.02380 -0.00065 0.11894 38 3PY -0.00016 0.04133 0.03745 0.02346 0.06892 39 3PZ 0.07063 0.00141 0.04317 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-0.00002 0.00035 86 11 H 1S 0.00002 0.00000 0.00004 0.00000 0.00000 87 2S -0.00008 -0.00013 0.00015 0.00000 0.00003 88 12 H 1S 0.00011 0.00061 0.00137 0.00162 0.00250 89 2S 0.00056 0.00049 0.00028 0.00038 0.00055 90 13 H 1S -0.00093 0.00474 0.00016 0.00191 0.00079 91 2S -0.00199 0.00455 0.00002 0.00044 0.00021 92 14 H 1S 0.00000 0.00000 0.00003 0.00003 0.00000 93 2S 0.00015 0.00012 0.00011 0.00018 -0.00001 94 15 H 1S 0.00000 0.00000 0.00001 0.00005 0.00000 95 2S 0.00020 -0.00002 0.00002 0.00028 0.00000 61 62 63 64 65 61 5 C 1S 2.05114 62 2S -0.01190 0.30655 63 2PX 0.00000 0.00000 0.37631 64 2PY 0.00000 0.00000 0.00000 0.39130 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.40553 66 3S -0.03391 0.22763 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.09975 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.10178 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10524 70 4XX -0.00120 -0.00448 0.00000 0.00000 0.00000 71 4YY -0.00132 -0.00218 0.00000 0.00000 0.00000 72 4ZZ -0.00144 0.00051 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 -0.00012 -0.00007 -0.00020 -0.00022 77 2S 0.00012 -0.00204 -0.00070 -0.00325 -0.00344 78 7 H 1S 0.00000 -0.00011 -0.00019 -0.00020 -0.00001 79 2S 0.00012 -0.00188 -0.00291 -0.00320 -0.00019 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00012 0.00000 0.00041 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00007 0.00002 -0.00026 0.00014 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00003 0.00003 0.00000 0.00005 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00010 0.00025 0.00013 0.00000 88 12 H 1S 0.00000 -0.00011 -0.00032 -0.00002 -0.00007 89 2S 0.00011 -0.00184 -0.00507 -0.00017 -0.00107 90 13 H 1S 0.00000 -0.00012 -0.00034 0.00000 -0.00014 91 2S 0.00012 -0.00197 -0.00506 0.00001 -0.00185 92 14 H 1S -0.00171 0.02800 0.00766 0.04116 0.04879 93 2S -0.00075 0.01197 0.00477 0.02689 0.03217 94 15 H 1S -0.00169 0.02757 0.00917 0.01181 0.07660 95 2S -0.00066 0.01124 0.00591 0.00750 0.05067 66 67 68 69 70 66 3S 0.28328 67 3PX 0.00000 0.08512 68 3PY 0.00000 0.00000 0.08341 69 3PZ 0.00000 0.00000 0.00000 0.08454 70 4XX -0.00310 0.00000 0.00000 0.00000 0.00129 71 4YY -0.00125 0.00000 0.00000 0.00000 -0.00010 72 4ZZ 0.00069 0.00000 0.00000 0.00000 -0.00014 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.00204 -0.00096 -0.00149 -0.00185 0.00000 77 2S -0.00717 -0.00207 -0.00533 -0.00703 0.00003 78 7 H 1S -0.00236 -0.00106 -0.00177 -0.00008 0.00003 79 2S -0.00822 -0.00373 -0.00612 -0.00032 0.00051 80 8 H 1S 0.00011 -0.00001 0.00023 0.00000 0.00000 81 2S 0.00177 -0.00007 0.00288 0.00001 0.00000 82 9 H 1S -0.00023 0.00005 -0.00002 -0.00004 0.00000 83 2S -0.00144 0.00026 -0.00003 0.00040 0.00000 84 10 H 1S -0.00011 0.00006 -0.00006 0.00002 0.00000 85 2S -0.00076 0.00057 0.00003 0.00029 0.00000 86 11 H 1S 0.00011 0.00021 0.00002 0.00000 0.00000 87 2S 0.00163 0.00218 0.00064 -0.00003 0.00000 88 12 H 1S -0.00211 -0.00288 -0.00014 -0.00054 0.00003 89 2S -0.00722 -0.00920 -0.00025 -0.00215 -0.00003 90 13 H 1S -0.00202 -0.00260 -0.00003 -0.00123 0.00002 91 2S -0.00713 -0.00855 -0.00002 -0.00405 -0.00007 92 14 H 1S 0.03243 0.00480 0.02699 0.03076 -0.00090 93 2S 0.00847 0.00468 0.02771 0.03174 -0.00157 94 15 H 1S 0.03286 0.00619 0.00752 0.04977 -0.00093 95 2S 0.00927 0.00619 0.00741 0.05179 -0.00159 71 72 73 74 75 71 4YY 0.00094 72 4ZZ -0.00002 0.00113 73 4XY 0.00000 0.00000 0.00086 74 4XZ 0.00000 0.00000 0.00000 0.00075 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 76 6 H 1S -0.00001 0.00002 0.00001 0.00001 0.00007 77 2S -0.00031 0.00041 -0.00002 0.00001 0.00033 78 7 H 1S 0.00000 0.00000 0.00003 0.00000 0.00001 79 2S -0.00017 -0.00011 0.00007 0.00000 0.00004 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00002 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00006 0.00004 0.00000 0.00000 -0.00002 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00001 0.00001 -0.00002 -0.00002 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 88 12 H 1S 0.00000 0.00000 0.00001 0.00003 0.00000 89 2S 0.00005 0.00008 0.00008 0.00016 -0.00002 90 13 H 1S 0.00000 0.00000 0.00000 0.00006 0.00000 91 2S 0.00013 0.00002 0.00000 0.00030 0.00000 92 14 H 1S 0.00079 0.00096 0.00068 0.00069 0.00351 93 2S 0.00137 0.00091 0.00014 0.00017 0.00078 94 15 H 1S -0.00076 0.00422 0.00024 0.00133 0.00172 95 2S -0.00143 0.00409 0.00004 0.00030 0.00043 76 77 78 79 80 76 6 H 1S 0.21488 77 2S 0.11540 0.16189 78 7 H 1S -0.00049 -0.00771 0.21452 79 2S -0.00732 -0.02217 0.11344 0.15474 80 8 H 1S -0.00001 -0.00088 0.00000 0.00008 0.21436 81 2S -0.00085 -0.00427 0.00008 0.00112 0.11324 82 9 H 1S 0.00000 0.00042 -0.00001 -0.00081 -0.00049 83 2S 0.00042 0.00483 -0.00087 -0.00421 -0.00765 84 10 H 1S 0.00000 0.00020 0.00000 0.00000 -0.00001 85 2S 0.00020 0.00257 0.00000 -0.00009 -0.00085 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00009 0.00000 -0.00019 0.00006 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00005 0.00000 -0.00011 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 -0.00006 0.00000 -0.00016 0.00000 92 14 H 1S -0.00003 -0.00131 0.00000 0.00024 0.00000 93 2S -0.00122 -0.00568 0.00023 0.00221 0.00000 94 15 H 1S 0.00000 0.00039 -0.00002 -0.00109 0.00000 95 2S 0.00040 0.00427 -0.00116 -0.00521 0.00000 81 82 83 84 85 81 2S 0.15430 82 9 H 1S -0.00721 0.21439 83 2S -0.02215 0.11590 0.16447 84 10 H 1S -0.00082 0.00000 0.00042 0.21481 85 2S -0.00418 0.00042 0.00486 0.11553 0.16251 86 11 H 1S 0.00007 -0.00001 -0.00084 -0.00049 -0.00770 87 2S 0.00105 -0.00079 -0.00411 -0.00730 -0.02215 88 12 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00124 89 2S -0.00018 0.00000 -0.00006 -0.00115 -0.00544 90 13 H 1S 0.00000 0.00000 0.00010 0.00000 0.00039 91 2S -0.00013 0.00010 0.00150 0.00041 0.00438 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 93 2S -0.00018 0.00000 -0.00005 0.00000 0.00014 94 15 H 1S 0.00000 0.00000 0.00008 0.00000 0.00000 95 2S -0.00013 0.00008 0.00126 0.00000 -0.00006 86 87 88 89 90 86 11 H 1S 0.21449 87 2S 0.11343 0.15477 88 12 H 1S 0.00000 0.00022 0.21473 89 2S 0.00021 0.00204 0.11335 0.15375 90 13 H 1S -0.00002 -0.00106 -0.00050 -0.00749 0.21507 91 2S -0.00113 -0.00510 -0.00776 -0.02235 0.11432 92 14 H 1S 0.00000 0.00000 -0.00002 -0.00124 0.00000 93 2S 0.00000 -0.00012 -0.00125 -0.00564 0.00036 94 15 H 1S 0.00000 0.00000 0.00000 0.00035 -0.00004 95 2S 0.00000 -0.00017 0.00034 0.00327 -0.00161 91 92 93 94 95 91 2S 0.15715 92 14 H 1S 0.00035 0.21478 93 2S 0.00342 0.11341 0.15386 94 15 H 1S -0.00162 -0.00050 -0.00753 0.21505 95 2S -0.00671 -0.00775 -0.02240 0.11414 0.15642 Gross orbital populations: 1 1 1 C 1S 1.99216 2 2S 0.68144 3 2PX 0.70889 4 2PY 0.67442 5 2PZ 0.71179 6 3S 0.59605 7 3PX 0.28642 8 3PY 0.26073 9 3PZ 0.32737 10 4XX 0.00502 11 4YY -0.00620 12 4ZZ 0.00747 13 4XY 0.00818 14 4XZ 0.00652 15 4YZ 0.00441 16 2 C 1S 1.99213 17 2S 0.68119 18 2PX 0.67745 19 2PY 0.71039 20 2PZ 0.70946 21 3S 0.59858 22 3PX 0.26014 23 3PY 0.28916 24 3PZ 0.31980 25 4XX -0.00711 26 4YY 0.00685 27 4ZZ 0.00820 28 4XY 0.00837 29 4XZ 0.00457 30 4YZ 0.00460 31 3 C 1S 1.99215 32 2S 0.68144 33 2PX 0.70506 34 2PY 0.67926 35 2PZ 0.71120 36 3S 0.59647 37 3PX 0.28110 38 3PY 0.26609 39 3PZ 0.32602 40 4XX 0.00355 41 4YY -0.00468 42 4ZZ 0.00764 43 4XY 0.00844 44 4XZ 0.00576 45 4YZ 0.00472 46 4 C 1S 1.99213 47 2S 0.68086 48 2PX 0.68399 49 2PY 0.69106 50 2PZ 0.71693 51 3S 0.59388 52 3PX 0.27734 53 3PY 0.27333 54 3PZ 0.33379 55 4XX -0.00203 56 4YY -0.00144 57 4ZZ 0.00598 58 4XY 0.00732 59 4XZ 0.00769 60 4YZ 0.00742 61 5 C 1S 1.99213 62 2S 0.68079 63 2PX 0.67576 64 2PY 0.69839 65 2PZ 0.71757 66 3S 0.59355 67 3PX 0.26909 68 3PY 0.28211 69 3PZ 0.33411 70 4XX -0.00388 71 4YY -0.00003 72 4ZZ 0.00578 73 4XY 0.00733 74 4XZ 0.00583 75 4YZ 0.00985 76 6 H 1S 0.53156 77 2S 0.33606 78 7 H 1S 0.53088 79 2S 0.33704 80 8 H 1S 0.53060 81 2S 0.33765 82 9 H 1S 0.53079 83 2S 0.33865 84 10 H 1S 0.53145 85 2S 0.33662 86 11 H 1S 0.53082 87 2S 0.33727 88 12 H 1S 0.53132 89 2S 0.33456 90 13 H 1S 0.53191 91 2S 0.33308 92 14 H 1S 0.53142 93 2S 0.33419 94 15 H 1S 0.53189 95 2S 0.33291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.010678 0.385336 -0.066989 -0.069428 0.384899 0.377158 2 C 0.385336 5.014308 0.384508 -0.068920 -0.069236 -0.040615 3 C -0.066989 0.384508 5.010459 0.386186 -0.069534 -0.001186 4 C -0.069428 -0.068920 0.386186 5.021095 0.375690 0.000382 5 C 0.384899 -0.069236 -0.069534 0.375690 5.022535 -0.037317 6 H 0.377158 -0.040615 -0.001186 0.000382 -0.037317 0.607571 7 H 0.370710 -0.029966 0.005422 0.005108 -0.031805 -0.037703 8 H -0.030388 0.370405 -0.030198 0.005427 0.005425 -0.006012 9 H -0.040060 0.376632 -0.040366 -0.001397 -0.001258 0.005667 10 H -0.001359 -0.040847 0.377036 -0.037748 0.000110 0.002963 11 H 0.005436 -0.029888 0.370528 -0.031680 0.005201 -0.000093 12 H 0.004001 0.004818 -0.031036 0.373568 -0.032661 0.000056 13 H 0.002496 0.001105 -0.037189 0.376966 -0.034496 -0.000067 14 H -0.031347 0.004641 0.003761 -0.032976 0.374053 -0.008237 15 H -0.036474 0.001512 0.002825 -0.034017 0.376785 0.005062 7 8 9 10 11 12 1 C 0.370710 -0.030388 -0.040060 -0.001359 0.005436 0.004001 2 C -0.029966 0.370405 0.376632 -0.040847 -0.029888 0.004818 3 C 0.005422 -0.030198 -0.040366 0.377036 0.370528 -0.031036 4 C 0.005108 0.005427 -0.001397 -0.037748 -0.031680 0.373568 5 C -0.031805 0.005425 -0.001258 0.000110 0.005201 -0.032661 6 H -0.037703 -0.006012 0.005667 0.002963 -0.000093 0.000056 7 H 0.596135 0.001282 -0.005896 -0.000086 -0.000191 -0.000118 8 H 0.001282 0.595135 -0.037494 -0.005870 0.001178 -0.000185 9 H -0.005896 -0.037494 0.610650 0.005704 -0.005755 -0.000056 10 H -0.000086 -0.005870 0.005704 0.608384 -0.037641 -0.007847 11 H -0.000191 0.001178 -0.005755 -0.037641 0.596129 0.002471 12 H -0.000118 -0.000185 -0.000056 -0.007847 0.002471 0.595180 13 H -0.000173 -0.000136 0.001700 0.005184 -0.007308 -0.038103 14 H 0.002684 -0.000185 -0.000056 0.000148 -0.000121 -0.008164 15 H -0.007483 -0.000136 0.001425 -0.000066 -0.000179 0.003955 13 14 15 1 C 0.002496 -0.031347 -0.036474 2 C 0.001105 0.004641 0.001512 3 C -0.037189 0.003761 0.002825 4 C 0.376966 -0.032976 -0.034017 5 C -0.034496 0.374053 0.376785 6 H -0.000067 -0.008237 0.005062 7 H -0.000173 0.002684 -0.007483 8 H -0.000136 -0.000185 -0.000136 9 H 0.001700 -0.000056 0.001425 10 H 0.005184 0.000148 -0.000066 11 H -0.007308 -0.000121 -0.000179 12 H -0.038103 -0.008164 0.003955 13 H 0.600871 0.004121 -0.009982 14 H 0.004121 0.595462 -0.038177 15 H -0.009982 -0.038177 0.599746 Mulliken atomic charges: 1 1 C -0.264669 2 C -0.263795 3 C -0.264227 4 C -0.268256 5 C -0.268393 6 H 0.132372 7 H 0.132080 8 H 0.131752 9 H 0.130561 10 H 0.131936 11 H 0.131913 12 H 0.134121 13 H 0.135009 14 H 0.134391 15 H 0.135204 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000217 2 C -0.001482 3 C -0.000378 4 C 0.000874 5 C 0.001202 6 H 0.000000 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 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.108161 2 C 0.106347 3 C 0.108284 4 C 0.102407 5 C 0.101334 6 H -0.055327 7 H -0.050177 8 H -0.049487 9 H -0.054440 10 H -0.055333 11 H -0.050009 12 H -0.051638 13 H -0.054208 14 H -0.051981 15 H -0.053932 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002657 2 C 0.002419 3 C 0.002941 4 C -0.003439 5 C -0.004579 6 H 0.000000 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 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 414.7641 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0065 Z= 0.0019 Tot= 0.0068 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4671 YY= -33.4747 ZZ= -32.3854 XY= -0.0010 XZ= 0.0027 YZ= -0.0122 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3581 YY= -0.3656 ZZ= 0.7237 XY= -0.0010 XZ= 0.0027 YZ= -0.0122 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0220 YYY= -0.4008 ZZZ= 0.0383 XYY= 0.0022 XXY= -0.1403 XXZ= 0.8043 XZZ= -0.0217 YZZ= 0.5274 YYZ= -0.8437 XYZ= 0.2482 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.0994 YYYY= -246.3386 ZZZZ= -74.7142 XXXY= 0.3395 XXXZ= 0.4390 YYYX= -0.3420 YYYZ= -0.0952 ZZZX= -0.1360 ZZZY= 0.5381 XXYY= -82.7665 XXZZ= -52.7560 YYZZ= -52.5529 XXYZ= -0.9673 YYXZ= -0.1729 ZZXY= -0.0056 N-N= 1.869054260519D+02 E-N=-8.277273640497D+02 KE= 1.945494452380D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.17300 15.88013 2 (A)--O -10.17286 15.88453 3 (A)--O -10.17284 15.88331 4 (A)--O -10.17267 15.89045 5 (A)--O -10.17256 15.88873 6 (A)--O -0.82114 1.29101 7 (A)--O -0.69794 1.38793 8 (A)--O -0.69756 1.38622 9 (A)--O -0.56169 1.27244 10 (A)--O -0.55456 1.32923 11 (A)--O -0.47168 0.87539 12 (A)--O -0.46805 0.95067 13 (A)--O -0.40685 0.97968 14 (A)--O -0.40563 0.98081 15 (A)--O -0.33086 1.28342 16 (A)--O -0.33044 1.27514 17 (A)--O -0.32619 1.28028 18 (A)--O -0.32270 1.30154 19 (A)--O -0.31761 1.11556 20 (A)--O -0.30923 1.13825 21 (A)--V 0.08541 0.85874 22 (A)--V 0.10076 0.78110 23 (A)--V 0.14754 1.01621 24 (A)--V 0.14763 1.01503 25 (A)--V 0.17199 1.05169 26 (A)--V 0.17829 1.03778 27 (A)--V 0.17919 1.08972 28 (A)--V 0.18744 1.30989 29 (A)--V 0.19027 1.30406 30 (A)--V 0.19400 1.38484 31 (A)--V 0.21661 1.04508 32 (A)--V 0.25607 1.18842 33 (A)--V 0.25730 1.24147 34 (A)--V 0.30141 1.46794 35 (A)--V 0.31456 1.63547 36 (A)--V 0.51339 1.70227 37 (A)--V 0.54498 1.72345 38 (A)--V 0.55333 1.74464 39 (A)--V 0.57737 1.73013 40 (A)--V 0.59075 1.72276 41 (A)--V 0.59541 1.87502 42 (A)--V 0.65642 2.57632 43 (A)--V 0.66415 2.80127 44 (A)--V 0.67590 2.58009 45 (A)--V 0.67703 2.57309 46 (A)--V 0.72536 1.96133 47 (A)--V 0.75483 2.26332 48 (A)--V 0.81013 2.12149 49 (A)--V 0.81998 2.33162 50 (A)--V 0.85776 2.72606 51 (A)--V 0.86332 2.65754 52 (A)--V 0.87959 2.65997 53 (A)--V 0.89296 2.52675 54 (A)--V 0.89715 2.61418 55 (A)--V 0.93733 2.63612 56 (A)--V 0.93873 2.63115 57 (A)--V 0.95571 2.22290 58 (A)--V 0.95693 2.75079 59 (A)--V 0.97197 2.78079 60 (A)--V 1.02084 2.06490 61 (A)--V 1.18146 2.15855 62 (A)--V 1.31808 2.22182 63 (A)--V 1.34370 2.28733 64 (A)--V 1.34482 2.46803 65 (A)--V 1.58316 2.57910 66 (A)--V 1.61096 2.75634 67 (A)--V 1.67145 2.77922 68 (A)--V 1.78733 3.17949 69 (A)--V 1.81531 3.19980 70 (A)--V 1.82751 2.99680 71 (A)--V 1.83853 2.98925 72 (A)--V 1.91483 3.03188 73 (A)--V 1.97703 3.35526 74 (A)--V 2.00057 3.32336 75 (A)--V 2.01370 3.37410 76 (A)--V 2.05389 3.43926 77 (A)--V 2.06922 3.39915 78 (A)--V 2.08626 3.39341 79 (A)--V 2.17455 3.42562 80 (A)--V 2.23529 3.58254 81 (A)--V 2.25061 3.58490 82 (A)--V 2.38187 3.80198 83 (A)--V 2.38529 3.81528 84 (A)--V 2.44072 3.81336 85 (A)--V 2.53668 3.93768 86 (A)--V 2.54049 3.95656 87 (A)--V 2.61868 4.22321 88 (A)--V 2.61938 4.22244 89 (A)--V 2.63222 4.04287 90 (A)--V 2.83846 4.39706 91 (A)--V 4.14234 10.16924 92 (A)--V 4.27230 10.31394 93 (A)--V 4.27631 10.31957 94 (A)--V 4.54671 10.43133 95 (A)--V 4.61037 10.64389 Total kinetic energy from orbitals= 1.945494452380D+02 Exact polarizability: 51.912 0.006 51.825 -0.011 0.039 47.324 Approx polarizability: 66.428 0.004 66.339 -0.024 0.084 68.877 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134261 -0.000110378 0.000059655 2 6 0.000060610 -0.000107449 -0.000066197 3 6 0.000089674 0.000083532 -0.000116990 4 6 -0.000134977 -0.000045042 0.000089701 5 6 -0.000118091 0.000148868 -0.000003414 6 1 -0.000024133 0.000032128 -0.000009734 7 1 -0.000013156 0.000047485 -0.000005653 8 1 0.000039604 -0.000041945 -0.000018154 9 1 -0.000065013 0.000013182 0.000036240 10 1 -0.000013116 0.000010245 0.000073447 11 1 -0.000011919 0.000045389 -0.000016482 12 1 -0.000008165 -0.000040365 0.000059381 13 1 0.000092740 0.000014302 -0.000005859 14 1 -0.000044851 -0.000049704 -0.000046684 15 1 0.000016533 -0.000000249 -0.000029257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148868 RMS 0.000064983 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000134( 1) -0.000110( 16) 0.000060( 31) 2 C 0.000061( 2) -0.000107( 17) -0.000066( 32) 3 C 0.000090( 3) 0.000084( 18) -0.000117( 33) 4 C -0.000135( 4) -0.000045( 19) 0.000090( 34) 5 C -0.000118( 5) 0.000149( 20) -0.000003( 35) 6 H -0.000024( 6) 0.000032( 21) -0.000010( 36) 7 H -0.000013( 7) 0.000047( 22) -0.000006( 37) 8 H 0.000040( 8) -0.000042( 23) -0.000018( 38) 9 H -0.000065( 9) 0.000013( 24) 0.000036( 39) 10 H -0.000013( 10) 0.000010( 25) 0.000073( 40) 11 H -0.000012( 11) 0.000045( 26) -0.000016( 41) 12 H -0.000008( 12) -0.000040( 27) 0.000059( 42) 13 H 0.000093( 13) 0.000014( 28) -0.000006( 43) 14 H -0.000045( 14) -0.000050( 29) -0.000047( 44) 15 H 0.000017( 15) 0.000000( 30) -0.000029( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000148868 RMS 0.000064983 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. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.9054260519 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 95 RedAO= T NBF= 95 NBsUse= 95 1.00D-06 NBFU= 95 The nuclear repulsion energy is now 186.9054260519 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) = -196.557172360 A.U. after 8 cycles Convg = 0.3221D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 95 NBasis= 95 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 95 NOA= 20 NOB= 20 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. Inv2: IOpt= 1 Iter= 1 AM= 4.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 50.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17556 -10.17433 -10.17306 -10.17085 -10.17018 Alpha occ. eigenvalues -- -0.82119 -0.69797 -0.69754 -0.56198 -0.55428 Alpha occ. eigenvalues -- -0.47176 -0.46810 -0.40693 -0.40555 -0.33115 Alpha occ. eigenvalues -- -0.33072 -0.32587 -0.32246 -0.31793 -0.30884 Alpha virt. eigenvalues -- 0.08521 0.10064 0.14728 0.14771 0.17169 Alpha virt. eigenvalues -- 0.17777 0.17956 0.18766 0.19042 0.19418 Alpha virt. eigenvalues -- 0.21652 0.25657 0.25711 0.30146 0.31459 Alpha virt. eigenvalues -- 0.51337 0.54490 0.55319 0.57749 0.59016 Alpha virt. eigenvalues -- 0.59588 0.65641 0.66419 0.67586 0.67718 Alpha virt. eigenvalues -- 0.72536 0.75484 0.81014 0.82001 0.85750 Alpha virt. eigenvalues -- 0.86311 0.87953 0.89325 0.89727 0.93688 Alpha virt. eigenvalues -- 0.93893 0.95562 0.95679 0.97256 1.02084 Alpha virt. eigenvalues -- 1.18142 1.31809 1.34359 1.34494 1.58331 Alpha virt. eigenvalues -- 1.61065 1.67155 1.78732 1.81527 1.82768 Alpha virt. eigenvalues -- 1.83841 1.91485 1.97706 2.00041 2.01383 Alpha virt. eigenvalues -- 2.05371 2.06929 2.08627 2.17458 2.23530 Alpha virt. eigenvalues -- 2.25062 2.38145 2.38568 2.44065 2.53679 Alpha virt. eigenvalues -- 2.54037 2.61860 2.61941 2.63231 2.83846 Alpha virt. eigenvalues -- 4.14231 4.27225 4.27635 4.54661 4.61046 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.016671 0.385215 -0.067163 -0.069691 0.384450 0.376018 2 C 0.385215 5.015177 0.384361 -0.067801 -0.070347 -0.040313 3 C -0.067163 0.384361 5.005603 0.386503 -0.069077 -0.001078 4 C -0.069691 -0.067801 0.386503 5.017067 0.375586 0.000334 5 C 0.384450 -0.070347 -0.069077 0.375586 5.025821 -0.037082 6 H 0.376018 -0.040313 -0.001078 0.000334 -0.037082 0.612145 7 H 0.367760 -0.030086 0.005490 0.005140 -0.032108 -0.039039 8 H -0.030896 0.370021 -0.029773 0.005407 0.005464 -0.006052 9 H -0.040356 0.376522 -0.039972 -0.001407 -0.001245 0.005713 10 H -0.001450 -0.041237 0.377981 -0.037901 0.000148 0.002963 11 H 0.005376 -0.029852 0.373062 -0.031249 0.005160 -0.000092 12 H 0.004017 0.004796 -0.030747 0.375084 -0.032989 0.000058 13 H 0.002511 0.001045 -0.036956 0.378203 -0.034849 -0.000067 14 H -0.031666 0.004651 0.003741 -0.032551 0.373022 -0.008364 15 H -0.036804 0.001558 0.002822 -0.033647 0.375773 0.005138 7 8 9 10 11 12 1 C 0.367760 -0.030896 -0.040356 -0.001450 0.005376 0.004017 2 C -0.030086 0.370021 0.376522 -0.041237 -0.029852 0.004796 3 C 0.005490 -0.029773 -0.039972 0.377981 0.373062 -0.030747 4 C 0.005140 0.005407 -0.001407 -0.037901 -0.031249 0.375084 5 C -0.032108 0.005464 -0.001245 0.000148 0.005160 -0.032989 6 H -0.039039 -0.006052 0.005713 0.002963 -0.000092 0.000058 7 H 0.610181 0.001355 -0.006006 -0.000087 -0.000191 -0.000119 8 H 0.001355 0.596992 -0.037654 -0.005863 0.001128 -0.000185 9 H -0.006006 -0.037654 0.610979 0.005673 -0.005664 -0.000055 10 H -0.000087 -0.005863 0.005673 0.604748 -0.036451 -0.007709 11 H -0.000191 0.001128 -0.005664 -0.036451 0.583244 0.002360 12 H -0.000119 -0.000185 -0.000055 -0.007709 0.002360 0.587544 13 H -0.000175 -0.000136 0.001700 0.005104 -0.007148 -0.037109 14 H 0.002790 -0.000185 -0.000057 0.000146 -0.000119 -0.008137 15 H -0.007650 -0.000137 0.001425 -0.000066 -0.000177 0.003935 13 14 15 1 C 0.002511 -0.031666 -0.036804 2 C 0.001045 0.004651 0.001558 3 C -0.036956 0.003741 0.002822 4 C 0.378203 -0.032551 -0.033647 5 C -0.034849 0.373022 0.375773 6 H -0.000067 -0.008364 0.005138 7 H -0.000175 0.002790 -0.007650 8 H -0.000136 -0.000185 -0.000137 9 H 0.001700 -0.000057 0.001425 10 H 0.005104 0.000146 -0.000066 11 H -0.007148 -0.000119 -0.000177 12 H -0.037109 -0.008137 0.003935 13 H 0.594615 0.004115 -0.009964 14 H 0.004115 0.600402 -0.038897 15 H -0.009964 -0.038897 0.604864 Mulliken atomic charges: 1 1 C -0.263994 2 C -0.263710 3 C -0.264796 4 C -0.269075 5 C -0.267725 6 H 0.129718 7 H 0.122745 8 H 0.130514 9 H 0.130404 10 H 0.134003 11 H 0.140613 12 H 0.139257 13 H 0.139109 14 H 0.131111 15 H 0.131827 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.011532 2 C -0.002793 3 C 0.009820 4 C 0.009291 5 C -0.004787 6 H 0.000000 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 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.111054 2 C 0.106721 3 C 0.105544 4 C 0.100975 5 C 0.102173 6 H -0.058260 7 H -0.058820 8 H -0.050609 9 H -0.054667 10 H -0.052908 11 H -0.041948 12 H -0.046766 13 H -0.050419 14 H -0.055133 15 H -0.056936 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006026 2 C 0.001445 3 C 0.010688 4 C 0.003789 5 C -0.009896 6 H 0.000000 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 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 414.7657 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2494 Y= 0.0065 Z= 0.0019 Tot= 0.2495 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4692 YY= -33.4751 ZZ= -32.3851 XY= 0.0026 XZ= -0.0098 YZ= -0.0159 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3594 YY= -0.3653 ZZ= 0.7247 XY= 0.0026 XZ= -0.0098 YZ= -0.0159 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2909 YYY= -0.3941 ZZZ= 0.0437 XYY= -0.4187 XXY= -0.1468 XXZ= 0.7944 XZZ= -0.2569 YZZ= 0.5274 YYZ= -0.8430 XYZ= 0.2649 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.2539 YYYY= -246.4573 ZZZZ= -74.7148 XXXY= 0.5579 XXXZ= 0.3121 YYYX= -0.4643 YYYZ= -0.1206 ZZZX= -0.1177 ZZZY= 0.5443 XXYY= -82.6494 XXZZ= -52.7493 YYZZ= -52.5561 XXYZ= -0.9850 YYXZ= -0.1867 ZZXY= -0.0452 N-N= 1.869054260519D+02 E-N=-8.277272044213D+02 KE= 1.945494508954D+02 Exact polarizability: 51.916 -0.005 51.824 0.026 0.050 47.321 Approx polarizability: 66.439 -0.009 66.341 0.031 0.100 68.876 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000323558 0.000120685 0.000126198 2 6 -0.000117827 0.000121805 0.000073369 3 6 -0.000133042 0.000075842 -0.000167615 4 6 -0.000126852 -0.000115606 0.000142513 5 6 -0.000033481 -0.000147005 -0.000154650 6 1 -0.000014397 -0.000029711 -0.000165226 7 1 0.000358515 -0.000068685 0.000126785 8 1 -0.000043584 0.000001675 0.000009412 9 1 0.000036857 -0.000060104 0.000020479 10 1 -0.000090561 -0.000076081 0.000115200 11 1 0.000293068 0.000114687 -0.000185531 12 1 0.000039506 -0.000173591 0.000200572 13 1 0.000001842 0.000053161 -0.000205954 14 1 0.000088482 0.000120475 -0.000059438 15 1 0.000065032 0.000062456 0.000123886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358515 RMS 0.000135777 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. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.9054260519 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 95 RedAO= T NBF= 95 NBsUse= 95 1.00D-06 NBFU= 95 The nuclear repulsion energy is now 186.9054260519 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) = -196.557172277 A.U. after 8 cycles Convg = 0.3351D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 95 NBasis= 95 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 95 NOA= 20 NOB= 20 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. Inv2: IOpt= 1 Iter= 1 AM= 6.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 50.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17531 -10.17490 -10.17238 -10.17142 -10.16996 Alpha occ. eigenvalues -- -0.82118 -0.69798 -0.69755 -0.56187 -0.55439 Alpha occ. eigenvalues -- -0.47176 -0.46808 -0.40695 -0.40554 -0.33120 Alpha occ. eigenvalues -- -0.33060 -0.32598 -0.32241 -0.31780 -0.30898 Alpha virt. eigenvalues -- 0.08519 0.10059 0.14729 0.14759 0.17181 Alpha virt. eigenvalues -- 0.17769 0.17990 0.18755 0.19045 0.19408 Alpha virt. eigenvalues -- 0.21671 0.25581 0.25772 0.30141 0.31459 Alpha virt. eigenvalues -- 0.51335 0.54493 0.55336 0.57706 0.59094 Alpha virt. eigenvalues -- 0.59546 0.65619 0.66427 0.67594 0.67713 Alpha virt. eigenvalues -- 0.72534 0.75488 0.81013 0.81989 0.85745 Alpha virt. eigenvalues -- 0.86332 0.87942 0.89282 0.89762 0.93702 Alpha virt. eigenvalues -- 0.93859 0.95585 0.95692 0.97243 1.02089 Alpha virt. eigenvalues -- 1.18149 1.31805 1.34363 1.34488 1.58299 Alpha virt. eigenvalues -- 1.61127 1.67134 1.78725 1.81539 1.82734 Alpha virt. eigenvalues -- 1.83864 1.91482 1.97691 2.00064 2.01367 Alpha virt. eigenvalues -- 2.05404 2.06912 2.08628 2.17451 2.23526 Alpha virt. eigenvalues -- 2.25061 2.38146 2.38570 2.44077 2.53658 Alpha virt. eigenvalues -- 2.54058 2.61860 2.61946 2.63218 2.83847 Alpha virt. eigenvalues -- 4.14228 4.27231 4.27630 4.54674 4.61035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.005209 0.385258 -0.066807 -0.069148 0.385241 0.378277 2 C 0.385258 5.013889 0.384398 -0.070036 -0.068122 -0.040918 3 C -0.066807 0.384398 5.015823 0.385803 -0.069980 -0.001287 4 C -0.069148 -0.070036 0.385803 5.025638 0.375432 0.000428 5 C 0.385241 -0.068122 -0.069980 0.375432 5.019749 -0.037551 6 H 0.378277 -0.040918 -0.001287 0.000428 -0.037551 0.603027 7 H 0.373392 -0.029833 0.005354 0.005077 -0.031498 -0.036391 8 H -0.029887 0.370779 -0.030623 0.005449 0.005389 -0.005974 9 H -0.039757 0.376723 -0.040754 -0.001391 -0.001275 0.005623 10 H -0.001262 -0.040456 0.376077 -0.037597 0.000071 0.002963 11 H 0.005494 -0.029908 0.367757 -0.032113 0.005244 -0.000095 12 H 0.003984 0.004842 -0.031329 0.371968 -0.032320 0.000054 13 H 0.002481 0.001166 -0.037420 0.375673 -0.034130 -0.000068 14 H -0.031033 0.004632 0.003782 -0.033392 0.375048 -0.008112 15 H -0.036143 0.001466 0.002828 -0.034378 0.377755 0.004987 7 8 9 10 11 12 1 C 0.373392 -0.029887 -0.039757 -0.001262 0.005494 0.003984 2 C -0.029833 0.370779 0.376723 -0.040456 -0.029908 0.004842 3 C 0.005354 -0.030623 -0.040754 0.376077 0.367757 -0.031329 4 C 0.005077 0.005449 -0.001391 -0.037597 -0.032113 0.371968 5 C -0.031498 0.005389 -0.001275 0.000071 0.005244 -0.032320 6 H -0.036391 -0.005974 0.005623 0.002963 -0.000095 0.000054 7 H 0.582445 0.001211 -0.005786 -0.000084 -0.000191 -0.000117 8 H 0.001211 0.593281 -0.037340 -0.005879 0.001230 -0.000185 9 H -0.005786 -0.037340 0.610320 0.005735 -0.005847 -0.000058 10 H -0.000084 -0.005879 0.005735 0.612038 -0.038850 -0.007988 11 H -0.000191 0.001230 -0.005847 -0.038850 0.609328 0.002585 12 H -0.000117 -0.000185 -0.000058 -0.007988 0.002585 0.602921 13 H -0.000172 -0.000136 0.001700 0.005264 -0.007470 -0.039112 14 H 0.002581 -0.000184 -0.000055 0.000149 -0.000122 -0.008193 15 H -0.007318 -0.000136 0.001424 -0.000065 -0.000180 0.003976 13 14 15 1 C 0.002481 -0.031033 -0.036143 2 C 0.001166 0.004632 0.001466 3 C -0.037420 0.003782 0.002828 4 C 0.375673 -0.033392 -0.034378 5 C -0.034130 0.375048 0.377755 6 H -0.000068 -0.008112 0.004987 7 H -0.000172 0.002581 -0.007318 8 H -0.000136 -0.000184 -0.000136 9 H 0.001700 -0.000055 0.001424 10 H 0.005264 0.000149 -0.000065 11 H -0.007470 -0.000122 -0.000180 12 H -0.039112 -0.008193 0.003976 13 H 0.607190 0.004128 -0.010002 14 H 0.004128 0.590561 -0.037466 15 H -0.010002 -0.037466 0.594666 Mulliken atomic charges: 1 1 C -0.265299 2 C -0.263880 3 C -0.263621 4 C -0.267417 5 C -0.269053 6 H 0.135036 7 H 0.141331 8 H 0.133005 9 H 0.130738 10 H 0.129882 11 H 0.123139 12 H 0.128971 13 H 0.130908 14 H 0.137676 15 H 0.138586 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.011067 2 C -0.000138 3 C -0.010600 4 C -0.007538 5 C 0.007209 6 H 0.000000 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 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.105282 2 C 0.105943 3 C 0.111037 4 C 0.103771 5 C 0.100406 6 H -0.052373 7 H -0.041583 8 H -0.048306 9 H -0.054178 10 H -0.057727 11 H -0.058120 12 H -0.056504 13 H -0.057968 14 H -0.048791 15 H -0.050891 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.011326 2 C 0.003460 3 C -0.004810 4 C -0.010701 5 C 0.000724 6 H 0.000000 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 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 414.7655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2493 Y= 0.0066 Z= 0.0018 Tot= 0.2494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4683 YY= -33.4746 ZZ= -32.3861 XY= -0.0048 XZ= 0.0150 YZ= -0.0083 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3586 YY= -0.3649 ZZ= 0.7236 XY= -0.0048 XZ= 0.0150 YZ= -0.0083 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3340 YYY= -0.4078 ZZZ= 0.0327 XYY= 0.4238 XXY= -0.1322 XXZ= 0.8127 XZZ= 0.2135 YZZ= 0.5272 YYZ= -0.8444 XYZ= 0.2312 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -245.9806 YYYY= -246.2225 ZZZZ= -74.7152 XXXY= 0.1203 XXXZ= 0.5648 YYYX= -0.2200 YYYZ= -0.0690 ZZZX= -0.1543 ZZZY= 0.5320 XXYY= -82.8893 XXZZ= -52.7663 YYZZ= -52.5505 XXYZ= -0.9480 YYXZ= -0.1591 ZZXY= 0.0341 N-N= 1.869054260519D+02 E-N=-8.277272076718D+02 KE= 1.945494562672D+02 Exact polarizability: 51.912 0.016 51.824 -0.047 0.027 47.324 Approx polarizability: 66.434 0.017 66.341 -0.078 0.067 68.880 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028075 0.000052683 0.000027585 2 6 0.000123396 0.000105628 0.000082580 3 6 0.000195927 0.000158444 -0.000088976 4 6 0.000171362 -0.000162671 0.000046655 5 6 0.000223531 -0.000096247 -0.000069104 6 1 0.000071043 -0.000011125 0.000109694 7 1 -0.000296138 0.000026219 -0.000204430 8 1 0.000013671 0.000101277 0.000042327 9 1 0.000001229 -0.000082372 0.000001834 10 1 -0.000001095 -0.000047678 -0.000103718 11 1 -0.000276969 -0.000143284 0.000106049 12 1 -0.000128570 0.000112276 -0.000103232 13 1 -0.000127519 0.000073689 0.000135221 14 1 0.000042351 -0.000086888 0.000155959 15 1 -0.000040294 0.000000050 -0.000138444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296138 RMS 0.000120471 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. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.9054260519 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 95 RedAO= T NBF= 95 NBsUse= 95 1.00D-06 NBFU= 95 The nuclear repulsion energy is now 186.9054260519 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) = -196.557167307 A.U. after 8 cycles Convg = 0.4390D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 95 NBasis= 95 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 95 NOA= 20 NOB= 20 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. Inv2: IOpt= 1 Iter= 1 AM= 4.02D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 50.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17545 -10.17497 -10.17215 -10.17147 -10.16993 Alpha occ. eigenvalues -- -0.82106 -0.69797 -0.69776 -0.56036 -0.55584 Alpha occ. eigenvalues -- -0.47177 -0.46786 -0.40717 -0.40558 -0.33085 Alpha occ. eigenvalues -- -0.33028 -0.32672 -0.32217 -0.31606 -0.31085 Alpha virt. eigenvalues -- 0.08501 0.09995 0.14678 0.14691 0.17323 Alpha virt. eigenvalues -- 0.17846 0.18179 0.18761 0.18932 0.19327 Alpha virt. eigenvalues -- 0.21904 0.25400 0.25769 0.30084 0.31459 Alpha virt. eigenvalues -- 0.51317 0.54528 0.55465 0.57568 0.59199 Alpha virt. eigenvalues -- 0.59530 0.65438 0.66482 0.67628 0.67714 Alpha virt. eigenvalues -- 0.72500 0.75503 0.80927 0.82011 0.85829 Alpha virt. eigenvalues -- 0.86299 0.87707 0.89281 0.89847 0.93647 Alpha virt. eigenvalues -- 0.93728 0.95693 0.96003 0.97056 1.02157 Alpha virt. eigenvalues -- 1.18219 1.31762 1.34346 1.34477 1.58402 Alpha virt. eigenvalues -- 1.61112 1.67149 1.78642 1.81642 1.82708 Alpha virt. eigenvalues -- 1.83798 1.91432 1.97580 2.00118 2.01458 Alpha virt. eigenvalues -- 2.05502 2.06971 2.08532 2.17379 2.23526 Alpha virt. eigenvalues -- 2.25023 2.38079 2.38677 2.44210 2.53551 Alpha virt. eigenvalues -- 2.54162 2.61888 2.61937 2.63108 2.83860 Alpha virt. eigenvalues -- 4.14200 4.27250 4.27617 4.54826 4.60908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.009321 0.385512 -0.065748 -0.070240 0.384792 0.377541 2 C 0.385512 5.008972 0.384693 -0.068680 -0.069299 -0.040283 3 C -0.065748 0.384693 5.007753 0.386174 -0.070296 -0.001207 4 C -0.070240 -0.068680 0.386174 5.025756 0.375191 0.000397 5 C 0.384792 -0.069299 -0.070296 0.375191 5.028143 -0.037653 6 H 0.377541 -0.040283 -0.001207 0.000397 -0.037653 0.605507 7 H 0.371152 -0.029537 0.005396 0.005140 -0.032301 -0.037411 8 H -0.030163 0.373247 -0.029860 0.005363 0.005370 -0.005891 9 H -0.040444 0.377553 -0.040661 -0.001421 -0.001264 0.005619 10 H -0.001401 -0.040613 0.377654 -0.038139 0.000139 0.002961 11 H 0.005391 -0.029427 0.371657 -0.032071 0.005221 -0.000091 12 H 0.004026 0.004851 -0.030821 0.371655 -0.033057 0.000058 13 H 0.002467 0.001143 -0.036827 0.375849 -0.034587 -0.000067 14 H -0.031188 0.004672 0.003783 -0.033252 0.371866 -0.008334 15 H -0.036192 0.001553 0.002797 -0.034041 0.375302 0.005103 7 8 9 10 11 12 1 C 0.371152 -0.030163 -0.040444 -0.001401 0.005391 0.004026 2 C -0.029537 0.373247 0.377553 -0.040613 -0.029427 0.004851 3 C 0.005396 -0.029860 -0.040661 0.377654 0.371657 -0.030821 4 C 0.005140 0.005363 -0.001421 -0.038139 -0.032071 0.371655 5 C -0.032301 0.005370 -0.001264 0.000139 0.005221 -0.033057 6 H -0.037411 -0.005891 0.005619 0.002961 -0.000091 0.000058 7 H 0.593952 0.001209 -0.005839 -0.000084 -0.000191 -0.000119 8 H 0.001209 0.580714 -0.036212 -0.005746 0.001091 -0.000184 9 H -0.005839 -0.036212 0.607279 0.005647 -0.005676 -0.000057 10 H -0.000084 -0.005746 0.005647 0.605484 -0.037039 -0.007912 11 H -0.000191 0.001091 -0.005676 -0.037039 0.590507 0.002496 12 H -0.000119 -0.000184 -0.000057 -0.007912 0.002496 0.604596 13 H -0.000172 -0.000133 0.001700 0.005203 -0.007291 -0.039152 14 H 0.002736 -0.000184 -0.000057 0.000148 -0.000121 -0.008360 15 H -0.007513 -0.000134 0.001425 -0.000066 -0.000177 0.004065 13 14 15 1 C 0.002467 -0.031188 -0.036192 2 C 0.001143 0.004672 0.001553 3 C -0.036827 0.003783 0.002797 4 C 0.375849 -0.033252 -0.034041 5 C -0.034587 0.371866 0.375302 6 H -0.000067 -0.008334 0.005103 7 H -0.000172 0.002736 -0.007513 8 H -0.000133 -0.000184 -0.000134 9 H 0.001700 -0.000057 0.001425 10 H 0.005203 0.000148 -0.000066 11 H -0.007291 -0.000121 -0.000177 12 H -0.039152 -0.008360 0.004065 13 H 0.605799 0.004231 -0.010163 14 H 0.004231 0.606171 -0.039453 15 H -0.010163 -0.039453 0.606569 Mulliken atomic charges: 1 1 C -0.264826 2 C -0.264356 3 C -0.264486 4 C -0.267681 5 C -0.267566 6 H 0.133752 7 H 0.133581 8 H 0.141512 9 H 0.132407 10 H 0.133764 11 H 0.135720 12 H 0.127915 13 H 0.132001 14 H 0.127341 15 H 0.130923 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002507 2 C 0.009564 3 C 0.004998 4 C -0.007766 5 C -0.009302 6 H 0.000000 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 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.107806 2 C 0.103283 3 C 0.107175 4 C 0.104379 5 C 0.103530 6 H -0.054058 7 H -0.048677 8 H -0.040389 9 H -0.052023 10 H -0.053491 11 H -0.046383 12 H -0.057316 13 H -0.057256 14 H -0.058464 15 H -0.058117 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005071 2 C 0.010872 3 C 0.007301 4 C -0.010193 5 C -0.013050 6 H 0.000000 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 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 414.7638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.2423 Z= 0.0018 Tot= 0.2424 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4637 YY= -33.4648 ZZ= -32.3982 XY= -0.0012 XZ= -0.0012 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3548 YY= -0.3559 ZZ= 0.7107 XY= -0.0012 XZ= -0.0012 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0149 YYY= -1.6998 ZZZ= 0.0165 XYY= 0.0088 XXY= -0.5613 XXZ= 0.8194 XZZ= -0.0216 YZZ= 0.2862 YYZ= -0.8244 XYZ= 0.2483 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -245.8866 YYYY= -245.9867 ZZZZ= -74.7204 XXXY= 0.4591 XXXZ= 0.4042 YYYX= -0.4586 YYYZ= 0.0234 ZZZX= -0.1300 ZZZY= 0.5155 XXYY= -82.8919 XXZZ= -52.7983 YYZZ= -52.6478 XXYZ= -0.9268 YYXZ= -0.1829 ZZXY= -0.0086 N-N= 1.869054260519D+02 E-N=-8.277272293548D+02 KE= 1.945495180687D+02 Exact polarizability: 51.900 0.005 51.799 0.000 0.000 47.351 Approx polarizability: 66.415 0.003 66.310 -0.007 0.027 68.919 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128034 -0.000046823 0.000040379 2 6 0.000005479 -0.000053142 0.000135856 3 6 0.000008287 -0.000032389 -0.000175204 4 6 0.000068317 -0.000267321 0.000094746 5 6 0.000048996 -0.000271297 -0.000117050 6 1 0.000020653 0.000010908 0.000034419 7 1 -0.000048655 -0.000040710 -0.000072260 8 1 -0.000065436 0.000394582 0.000154380 9 1 0.000030752 -0.000137033 -0.000087613 10 1 -0.000061677 -0.000035628 0.000093675 11 1 0.000163723 0.000014325 -0.000108719 12 1 -0.000151950 0.000118152 -0.000121832 13 1 -0.000093547 0.000067220 0.000108225 14 1 0.000134819 0.000212624 -0.000162868 15 1 0.000068275 0.000066531 0.000183866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394582 RMS 0.000127601 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. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.9054260519 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 95 RedAO= T NBF= 95 NBsUse= 95 1.00D-06 NBFU= 95 The nuclear repulsion energy is now 186.9054260519 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) = -196.557177021 A.U. after 8 cycles Convg = 0.4256D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 95 NBasis= 95 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 95 NOA= 20 NOB= 20 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. Inv2: IOpt= 1 Iter= 1 AM= 5.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 50.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17551 -10.17401 -10.17338 -10.17079 -10.17030 Alpha occ. eigenvalues -- -0.82130 -0.69796 -0.69735 -0.56302 -0.55329 Alpha occ. eigenvalues -- -0.47175 -0.46832 -0.40646 -0.40576 -0.33131 Alpha occ. eigenvalues -- -0.33114 -0.32506 -0.32284 -0.31910 -0.30755 Alpha virt. eigenvalues -- 0.08538 0.10127 0.14789 0.14836 0.17040 Alpha virt. eigenvalues -- 0.17714 0.17800 0.18732 0.19115 0.19499 Alpha virt. eigenvalues -- 0.21451 0.25588 0.25935 0.30204 0.31457 Alpha virt. eigenvalues -- 0.51356 0.54456 0.55197 0.57892 0.58957 Alpha virt. eigenvalues -- 0.59547 0.65850 0.66333 0.67576 0.67694 Alpha virt. eigenvalues -- 0.72574 0.75469 0.81100 0.81977 0.85697 Alpha virt. eigenvalues -- 0.86311 0.88236 0.89329 0.89598 0.93778 Alpha virt. eigenvalues -- 0.94004 0.95342 0.95530 0.97373 1.02017 Alpha virt. eigenvalues -- 1.18073 1.31851 1.34394 1.34488 1.58227 Alpha virt. eigenvalues -- 1.61079 1.67143 1.78821 1.81416 1.82793 Alpha virt. eigenvalues -- 1.83909 1.91534 1.97822 1.99994 2.01280 Alpha virt. eigenvalues -- 2.05277 2.06873 2.08717 2.17530 2.23532 Alpha virt. eigenvalues -- 2.25098 2.38294 2.38379 2.43936 2.53732 Alpha virt. eigenvalues -- 2.53987 2.61848 2.61934 2.63338 2.83834 Alpha virt. eigenvalues -- 4.14260 4.27214 4.27641 4.54516 4.61166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012498 0.384989 -0.068228 -0.068609 0.384705 0.376753 2 C 0.384989 5.020157 0.384215 -0.069150 -0.069161 -0.040939 3 C -0.068228 0.384215 5.013638 0.385861 -0.068762 -0.001170 4 C -0.068609 -0.069150 0.385861 5.016949 0.376116 0.000365 5 C 0.384705 -0.069161 -0.068762 0.376116 5.017465 -0.036975 6 H 0.376753 -0.040939 -0.001170 0.000365 -0.036975 0.609638 7 H 0.370257 -0.030401 0.005450 0.005078 -0.031307 -0.038002 8 H -0.030601 0.367266 -0.030530 0.005493 0.005479 -0.006134 9 H -0.039679 0.375708 -0.040074 -0.001372 -0.001248 0.005716 10 H -0.001321 -0.041075 0.376396 -0.037352 0.000081 0.002965 11 H 0.005483 -0.030357 0.369353 -0.031281 0.005181 -0.000095 12 H 0.003977 0.004786 -0.031236 0.375358 -0.032269 0.000055 13 H 0.002525 0.001070 -0.037543 0.378047 -0.034407 -0.000067 14 H -0.031489 0.004610 0.003741 -0.032700 0.376085 -0.008141 15 H -0.036748 0.001474 0.002850 -0.033994 0.378205 0.005022 7 8 9 10 11 12 1 C 0.370257 -0.030601 -0.039679 -0.001321 0.005483 0.003977 2 C -0.030401 0.367266 0.375708 -0.041075 -0.030357 0.004786 3 C 0.005450 -0.030530 -0.040074 0.376396 0.369353 -0.031236 4 C 0.005078 0.005493 -0.001372 -0.037352 -0.031281 0.375358 5 C -0.031307 0.005479 -0.001248 0.000081 0.005181 -0.032269 6 H -0.038002 -0.006134 0.005716 0.002965 -0.000095 0.000055 7 H 0.598321 0.001357 -0.005955 -0.000087 -0.000192 -0.000117 8 H 0.001357 0.609948 -0.038798 -0.005996 0.001269 -0.000186 9 H -0.005955 -0.038798 0.614035 0.005761 -0.005837 -0.000056 10 H -0.000087 -0.005996 0.005761 0.611293 -0.038251 -0.007784 11 H -0.000192 0.001269 -0.005837 -0.038251 0.601804 0.002446 12 H -0.000117 -0.000186 -0.000056 -0.007784 0.002446 0.585921 13 H -0.000175 -0.000138 0.001701 0.005165 -0.007327 -0.037070 14 H 0.002633 -0.000186 -0.000055 0.000147 -0.000120 -0.007970 15 H -0.007454 -0.000139 0.001425 -0.000065 -0.000180 0.003847 13 14 15 1 C 0.002525 -0.031489 -0.036748 2 C 0.001070 0.004610 0.001474 3 C -0.037543 0.003741 0.002850 4 C 0.378047 -0.032700 -0.033994 5 C -0.034407 0.376085 0.378205 6 H -0.000067 -0.008141 0.005022 7 H -0.000175 0.002633 -0.007454 8 H -0.000138 -0.000186 -0.000139 9 H 0.001701 -0.000055 0.001425 10 H 0.005165 0.000147 -0.000065 11 H -0.007327 -0.000120 -0.000180 12 H -0.037070 -0.007970 0.003847 13 H 0.595983 0.004014 -0.009803 14 H 0.004014 0.584956 -0.036922 15 H -0.009803 -0.036922 0.593000 Mulliken atomic charges: 1 1 C -0.264511 2 C -0.263190 3 C -0.263961 4 C -0.268810 5 C -0.269189 6 H 0.131009 7 H 0.130593 8 H 0.121899 9 H 0.128729 10 H 0.130124 11 H 0.128104 12 H 0.140299 13 H 0.138024 14 H 0.141400 15 H 0.139480 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002909 2 C -0.012562 3 C -0.005733 4 C 0.009513 5 C 0.011692 6 H 0.000000 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 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.108462 2 C 0.109461 3 C 0.109358 4 C 0.100369 5 C 0.099079 6 H -0.056568 7 H -0.051621 8 H -0.058643 9 H -0.056825 10 H -0.057143 11 H -0.053608 12 H -0.045967 13 H -0.051123 14 H -0.045509 15 H -0.049723 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000273 2 C -0.006008 3 C -0.001393 4 C 0.003280 5 C 0.003848 6 H 0.000000 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 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 414.7674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2555 Z= 0.0022 Tot= 0.2555 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4709 YY= -33.4877 ZZ= -32.3730 XY= -0.0008 XZ= 0.0066 YZ= -0.0256 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3604 YY= -0.3771 ZZ= 0.7375 XY= -0.0008 XZ= 0.0066 YZ= -0.0256 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0297 YYY= 0.9014 ZZZ= 0.0603 XYY= -0.0050 XXY= 0.2803 XXZ= 0.7895 XZZ= -0.0219 YZZ= 0.7680 YYZ= -0.8615 XYZ= 0.2478 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.3151 YYYY= -246.7252 ZZZZ= -74.7098 XXXY= 0.2199 XXXZ= 0.4739 YYYX= -0.2242 YYYZ= -0.2138 ZZZX= -0.1420 ZZZY= 0.5609 XXYY= -82.6462 XXZZ= -52.7147 YYZZ= -52.4618 XXYZ= -1.0069 YYXZ= -0.1626 ZZXY= -0.0028 N-N= 1.869054260519D+02 E-N=-8.277271861286D+02 KE= 1.945493872349D+02 Exact polarizability: 51.921 0.005 51.856 -0.022 0.078 47.294 Approx polarizability: 66.446 0.004 66.385 -0.040 0.141 68.837 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143947 0.000211171 0.000119974 2 6 -0.000006420 0.000308812 0.000025776 3 6 0.000041411 0.000250638 -0.000076755 4 6 -0.000013274 -0.000005519 0.000095715 5 6 0.000127046 0.000022999 -0.000103788 6 1 0.000027599 -0.000051976 -0.000089417 7 1 0.000079917 -0.000000783 -0.000011825 8 1 0.000036205 -0.000326514 -0.000107628 9 1 0.000008187 -0.000013584 0.000110209 10 1 -0.000024735 -0.000088255 -0.000082399 11 1 -0.000123093 -0.000043266 0.000024990 12 1 0.000068997 -0.000168909 0.000217989 13 1 -0.000026266 0.000063026 -0.000180212 14 1 -0.000005233 -0.000162011 0.000254600 15 1 -0.000046394 0.000004174 -0.000197227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326514 RMS 0.000126126 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. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.9054260519 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 95 RedAO= T NBF= 95 NBsUse= 95 1.00D-06 NBFU= 95 The nuclear repulsion energy is now 186.9054260519 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) = -196.557162689 A.U. after 8 cycles Convg = 0.5578D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 95 NBasis= 95 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 95 NOA= 20 NOB= 20 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. Inv2: IOpt= 1 Iter= 1 AM= 5.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 50.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17329 -10.17314 -10.17297 -10.17232 -10.17227 Alpha occ. eigenvalues -- -0.82115 -0.69783 -0.69769 -0.56172 -0.55456 Alpha occ. eigenvalues -- -0.47173 -0.46802 -0.40735 -0.40516 -0.33078 Alpha occ. eigenvalues -- -0.33054 -0.32629 -0.32263 -0.31758 -0.30928 Alpha virt. eigenvalues -- 0.08503 0.10107 0.14681 0.14817 0.17180 Alpha virt. eigenvalues -- 0.17847 0.17916 0.18734 0.19057 0.19389 Alpha virt. eigenvalues -- 0.21664 0.25602 0.25724 0.30157 0.31457 Alpha virt. eigenvalues -- 0.51339 0.54494 0.55336 0.57714 0.59091 Alpha virt. eigenvalues -- 0.59552 0.65634 0.66417 0.67606 0.67686 Alpha virt. eigenvalues -- 0.72529 0.75480 0.81071 0.81961 0.85810 Alpha virt. eigenvalues -- 0.86294 0.87941 0.89287 0.89730 0.93779 Alpha virt. eigenvalues -- 0.93836 0.95550 0.95687 0.97224 1.02072 Alpha virt. eigenvalues -- 1.18144 1.31780 1.34393 1.34480 1.58348 Alpha virt. eigenvalues -- 1.61094 1.67075 1.78732 1.81530 1.82770 Alpha virt. eigenvalues -- 1.83883 1.91468 1.97708 2.00058 2.01364 Alpha virt. eigenvalues -- 2.05379 2.06925 2.08629 2.17460 2.23517 Alpha virt. eigenvalues -- 2.25072 2.38190 2.38524 2.44071 2.53664 Alpha virt. eigenvalues -- 2.54047 2.61877 2.61928 2.63225 2.83845 Alpha virt. eigenvalues -- 4.14232 4.27201 4.27657 4.54668 4.61040 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.009376 0.385243 -0.066313 -0.069292 0.385258 0.379401 2 C 0.385243 5.016318 0.384438 -0.069450 -0.069725 -0.039962 3 C -0.066313 0.384438 5.009056 0.386506 -0.069356 -0.001169 4 C -0.069292 -0.069450 0.386506 5.021751 0.375187 0.000323 5 C 0.385258 -0.069725 -0.069356 0.375187 5.023064 -0.036691 6 H 0.379401 -0.039962 -0.001169 0.000323 -0.036691 0.594530 7 H 0.369670 -0.030488 0.005432 0.005200 -0.032286 -0.037131 8 H -0.029945 0.371199 -0.029752 0.005399 0.005391 -0.005923 9 H -0.040711 0.374004 -0.041014 -0.001388 -0.001238 0.005671 10 H -0.001337 -0.040199 0.379312 -0.037113 0.000054 0.002859 11 H 0.005446 -0.030398 0.369546 -0.032152 0.005285 -0.000090 12 H 0.003883 0.004783 -0.030472 0.375051 -0.032118 0.000056 13 H 0.002560 0.001160 -0.037848 0.374797 -0.035068 -0.000067 14 H -0.030781 0.004601 0.003645 -0.032422 0.375612 -0.008043 15 H -0.037123 0.001579 0.002887 -0.034587 0.374671 0.005052 7 8 9 10 11 12 1 C 0.369670 -0.029945 -0.040711 -0.001337 0.005446 0.003883 2 C -0.030488 0.371199 0.374004 -0.040199 -0.030398 0.004783 3 C 0.005432 -0.029752 -0.041014 0.379312 0.369546 -0.030472 4 C 0.005200 0.005399 -0.001388 -0.037113 -0.032152 0.375051 5 C -0.032286 0.005391 -0.001238 0.000054 0.005285 -0.032118 6 H -0.037131 -0.005923 0.005671 0.002859 -0.000090 0.000056 7 H 0.601681 0.001284 -0.006000 -0.000082 -0.000195 -0.000117 8 H 0.001284 0.591080 -0.038211 -0.005783 0.001179 -0.000181 9 H -0.006000 -0.038211 0.624580 0.005707 -0.005854 -0.000059 10 H -0.000082 -0.005783 0.005707 0.595213 -0.037037 -0.007670 11 H -0.000195 0.001179 -0.005854 -0.037037 0.601341 0.002457 12 H -0.000117 -0.000181 -0.000059 -0.007670 0.002457 0.586860 13 H -0.000179 -0.000139 0.001761 0.005175 -0.007431 -0.038362 14 H 0.002668 -0.000180 -0.000058 0.000145 -0.000120 -0.008005 15 H -0.007613 -0.000139 0.001475 -0.000065 -0.000184 0.003972 13 14 15 1 C 0.002560 -0.030781 -0.037123 2 C 0.001160 0.004601 0.001579 3 C -0.037848 0.003645 0.002887 4 C 0.374797 -0.032422 -0.034587 5 C -0.035068 0.375612 0.374671 6 H -0.000067 -0.008043 0.005052 7 H -0.000179 0.002668 -0.007613 8 H -0.000139 -0.000180 -0.000139 9 H 0.001761 -0.000058 0.001475 10 H 0.005175 0.000145 -0.000065 11 H -0.007431 -0.000120 -0.000184 12 H -0.038362 -0.008005 0.003972 13 H 0.612792 0.004138 -0.010266 14 H 0.004138 0.586685 -0.038377 15 H -0.010266 -0.038377 0.611354 Mulliken atomic charges: 1 1 C -0.265332 2 C -0.263104 3 C -0.264898 4 C -0.267811 5 C -0.268039 6 H 0.141183 7 H 0.128156 8 H 0.134722 9 H 0.121336 10 H 0.140824 11 H 0.128206 12 H 0.139922 13 H 0.126978 14 H 0.140493 15 H 0.127364 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004006 2 C -0.007047 3 C 0.004133 4 C -0.000911 5 C -0.000182 6 H 0.000000 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 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.106609 2 C 0.108456 3 C 0.106617 4 C 0.103040 5 C 0.101811 6 H -0.048341 7 H -0.052693 8 H -0.047781 9 H -0.061939 10 H -0.048245 11 H -0.052340 12 H -0.047458 13 H -0.060328 14 H -0.047533 15 H -0.059876 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005575 2 C -0.001264 3 C 0.006033 4 C -0.004746 5 C -0.005598 6 H 0.000000 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 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 414.7656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0063 Z= -0.2254 Tot= 0.2255 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4765 YY= -33.4648 ZZ= -32.3879 XY= -0.0039 XZ= 0.0031 YZ= -0.0208 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3668 YY= -0.3551 ZZ= 0.7218 XY= -0.0039 XZ= 0.0031 YZ= -0.0208 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0133 YYY= -0.3797 ZZZ= -0.6044 XYY= 0.0018 XXY= -0.1259 XXZ= 0.3870 XZZ= -0.0153 YZZ= 0.5022 YYZ= -1.2685 XYZ= 0.2484 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.3709 YYYY= -246.0785 ZZZZ= -74.7266 XXXY= 0.2950 XXXZ= 0.4520 YYYX= -0.3769 YYYZ= -0.2487 ZZZX= -0.1390 ZZZY= 0.6121 XXYY= -82.7518 XXZZ= -52.6435 YYZZ= -52.6794 XXYZ= -1.0318 YYXZ= -0.1765 ZZXY= 0.0299 N-N= 1.869054260519D+02 E-N=-8.277270971010D+02 KE= 1.945494259384D+02 Exact polarizability: 51.947 0.016 51.785 -0.012 0.067 47.326 Approx polarizability: 66.475 0.018 66.291 -0.025 0.125 68.883 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000242987 0.000067230 -0.000217017 2 6 0.000018757 0.000004005 -0.000236958 3 6 0.000133452 0.000125775 -0.000421670 4 6 0.000027673 -0.000082089 -0.000211831 5 6 0.000071715 -0.000079701 -0.000414776 6 1 -0.000010152 0.000017836 0.000285605 7 1 0.000131092 -0.000032186 -0.000064161 8 1 -0.000026451 0.000129597 -0.000025359 9 1 0.000016588 -0.000075239 0.000377228 10 1 -0.000026654 -0.000020980 0.000325681 11 1 -0.000080326 -0.000049005 -0.000072072 12 1 0.000058863 -0.000153034 0.000111896 13 1 -0.000159227 0.000136878 0.000212489 14 1 -0.000003742 -0.000127123 0.000129109 15 1 0.000091399 0.000138036 0.000221837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421670 RMS 0.000166306 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. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.9054260519 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 95 RedAO= T NBF= 95 NBsUse= 95 1.00D-06 NBFU= 95 The nuclear repulsion energy is now 186.9054260519 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) = -196.557165562 A.U. after 8 cycles Convg = 0.5705D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 95 NBasis= 95 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 95 NOA= 20 NOB= 20 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. Inv2: IOpt= 1 Iter= 1 AM= 3.94D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 50.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17323 -10.17321 -10.17278 -10.17261 -10.17215 Alpha occ. eigenvalues -- -0.82115 -0.69819 -0.69733 -0.56169 -0.55459 Alpha occ. eigenvalues -- -0.47171 -0.46805 -0.40641 -0.40609 -0.33098 Alpha occ. eigenvalues -- -0.33036 -0.32611 -0.32278 -0.31765 -0.30919 Alpha virt. eigenvalues -- 0.08511 0.10105 0.14663 0.14797 0.17223 Alpha virt. eigenvalues -- 0.17827 0.17932 0.18759 0.19000 0.19403 Alpha virt. eigenvalues -- 0.21681 0.25618 0.25741 0.30129 0.31454 Alpha virt. eigenvalues -- 0.51337 0.54501 0.55329 0.57759 0.59057 Alpha virt. eigenvalues -- 0.59529 0.65649 0.66411 0.67573 0.67720 Alpha virt. eigenvalues -- 0.72542 0.75485 0.80953 0.82031 0.85737 Alpha virt. eigenvalues -- 0.86365 0.87968 0.89303 0.89696 0.93690 Alpha virt. eigenvalues -- 0.93910 0.95555 0.95740 0.97176 1.02102 Alpha virt. eigenvalues -- 1.18146 1.31835 1.34346 1.34483 1.58284 Alpha virt. eigenvalues -- 1.61097 1.67214 1.78733 1.81530 1.82729 Alpha virt. eigenvalues -- 1.83825 1.91498 1.97697 2.00055 2.01373 Alpha virt. eigenvalues -- 2.05397 2.06917 2.08622 2.17448 2.23538 Alpha virt. eigenvalues -- 2.25048 2.38183 2.38532 2.44072 2.53670 Alpha virt. eigenvalues -- 2.54049 2.61857 2.61946 2.63218 2.83845 Alpha virt. eigenvalues -- 4.14233 4.27257 4.27602 4.54672 4.61033 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012174 0.385420 -0.067664 -0.069564 0.384546 0.374707 2 C 0.385420 5.012518 0.384567 -0.068391 -0.068747 -0.041272 3 C -0.067664 0.384567 5.012060 0.385871 -0.069713 -0.001205 4 C -0.069564 -0.068391 0.385871 5.020613 0.376204 0.000442 5 C 0.384546 -0.068747 -0.069713 0.376204 5.022180 -0.037947 6 H 0.374707 -0.041272 -0.001205 0.000442 -0.037947 0.620891 7 H 0.371727 -0.029448 0.005411 0.005018 -0.031327 -0.038274 8 H -0.030833 0.369606 -0.030646 0.005456 0.005460 -0.006103 9 H -0.039414 0.379032 -0.039723 -0.001406 -0.001277 0.005662 10 H -0.001382 -0.041499 0.374550 -0.038388 0.000169 0.003071 11 H 0.005426 -0.029381 0.371493 -0.031211 0.005118 -0.000097 12 H 0.004120 0.004853 -0.031603 0.372012 -0.033210 0.000056 13 H 0.002434 0.001051 -0.036536 0.378971 -0.033924 -0.000068 14 H -0.031915 0.004681 0.003879 -0.033537 0.372411 -0.008434 15 H -0.035831 0.001446 0.002763 -0.033449 0.378744 0.005071 7 8 9 10 11 12 1 C 0.371727 -0.030833 -0.039414 -0.001382 0.005426 0.004120 2 C -0.029448 0.369606 0.379032 -0.041499 -0.029381 0.004853 3 C 0.005411 -0.030646 -0.039723 0.374550 0.371493 -0.031603 4 C 0.005018 0.005456 -0.001406 -0.038388 -0.031211 0.372012 5 C -0.031327 0.005460 -0.001277 0.000169 0.005118 -0.033210 6 H -0.038274 -0.006103 0.005662 0.003071 -0.000097 0.000056 7 H 0.590612 0.001279 -0.005793 -0.000089 -0.000187 -0.000119 8 H 0.001279 0.599190 -0.036779 -0.005960 0.001177 -0.000190 9 H -0.005793 -0.036779 0.597029 0.005700 -0.005658 -0.000054 10 H -0.000089 -0.005960 0.005700 0.621840 -0.038244 -0.008027 11 H -0.000187 0.001177 -0.005658 -0.038244 0.590933 0.002484 12 H -0.000119 -0.000190 -0.000054 -0.008027 0.002484 0.603594 13 H -0.000167 -0.000133 0.001641 0.005192 -0.007186 -0.037837 14 H 0.002699 -0.000190 -0.000054 0.000151 -0.000122 -0.008325 15 H -0.007355 -0.000134 0.001376 -0.000066 -0.000173 0.003938 13 14 15 1 C 0.002434 -0.031915 -0.035831 2 C 0.001051 0.004681 0.001446 3 C -0.036536 0.003879 0.002763 4 C 0.378971 -0.033537 -0.033449 5 C -0.033924 0.372411 0.378744 6 H -0.000068 -0.008434 0.005071 7 H -0.000167 0.002699 -0.007355 8 H -0.000133 -0.000190 -0.000134 9 H 0.001641 -0.000054 0.001376 10 H 0.005192 0.000151 -0.000066 11 H -0.007186 -0.000122 -0.000173 12 H -0.037837 -0.008325 0.003938 13 H 0.589168 0.004105 -0.009704 14 H 0.004105 0.604346 -0.037969 15 H -0.009704 -0.037969 0.588342 Mulliken atomic charges: 1 1 C -0.263951 2 C -0.264436 3 C -0.263504 4 C -0.268641 5 C -0.268688 6 H 0.123498 7 H 0.136014 8 H 0.128799 9 H 0.139716 10 H 0.122984 11 H 0.135630 12 H 0.128309 13 H 0.142994 14 H 0.128274 15 H 0.143002 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004439 2 C 0.004079 3 C -0.004890 4 C 0.002662 5 C 0.002589 6 H 0.000000 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 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.109714 2 C 0.104261 3 C 0.109958 4 C 0.101738 5 C 0.100816 6 H -0.062356 7 H -0.047613 8 H -0.051137 9 H -0.046985 10 H -0.062459 11 H -0.047642 12 H -0.055804 13 H -0.048093 14 H -0.056407 15 H -0.047990 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000255 2 C 0.006138 3 C -0.000143 4 C -0.002159 5 C -0.003581 6 H 0.000000 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 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 414.7658 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0066 Z= 0.2292 Tot= 0.2293 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4584 YY= -33.4852 ZZ= -32.3859 XY= 0.0019 XZ= 0.0023 YZ= -0.0039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3486 YY= -0.3754 ZZ= 0.7239 XY= 0.0019 XZ= 0.0023 YZ= -0.0039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0308 YYY= -0.4235 ZZZ= 0.6809 XYY= 0.0026 XXY= -0.1553 XXZ= 1.2223 XZZ= -0.0281 YZZ= 0.5531 YYZ= -0.4197 XYZ= 0.2481 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -245.8323 YYYY= -246.6040 ZZZZ= -74.7191 XXXY= 0.3845 XXXZ= 0.4267 YYYX= -0.3077 YYYZ= 0.0584 ZZZX= -0.1327 ZZZY= 0.4631 XXYY= -82.7839 XXZZ= -52.8745 YYZZ= -52.4323 XXYZ= -0.9042 YYXZ= -0.1696 ZZXY= -0.0411 N-N= 1.869054260519D+02 E-N=-8.277271531084D+02 KE= 1.945494256531D+02 Exact polarizability: 51.874 -0.006 51.863 -0.010 0.011 47.321 Approx polarizability: 66.383 -0.010 66.389 -0.022 0.043 68.878 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041279 0.000105847 0.000399502 2 6 -0.000015660 0.000233947 0.000365534 3 6 -0.000078588 0.000104049 0.000193961 4 6 0.000030956 -0.000198731 0.000388996 5 6 0.000104057 -0.000174452 0.000182539 6 1 0.000063650 -0.000059686 -0.000364156 7 1 -0.000098121 -0.000008013 -0.000018235 8 1 -0.000005256 -0.000027527 0.000077509 9 1 0.000021905 -0.000071645 -0.000327767 10 1 -0.000063084 -0.000103906 -0.000338426 11 1 0.000122249 0.000025707 -0.000011419 12 1 -0.000140388 0.000091034 -0.000018399 13 1 0.000036130 -0.000008298 -0.000268418 14 1 0.000131547 0.000163374 -0.000039388 15 1 -0.000068118 -0.000071699 -0.000221833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399502 RMS 0.000170196 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= 1.8324141358D-04 Isotropic polarizability= 50.35 Bohr**3. 1 2 3 1 0.519114D+02 2 0.495514D-02 0.518247D+02 3 -0.109238D-01 0.388429D-01 0.473224D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 9.0741437971D-06 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 1 D= 3.8493425600D-04 Max difference in off-diagonal hyperpolarizabilities= 3.5397298066D-03 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.888104D+00 K= 2 block: 1 2 1 -0.549051D+01 2 -0.180233D-01 -0.151731D+02 K= 3 block: 1 2 3 1 0.193254D+02 2 0.592421D+01 -0.204238D+02 3 -0.640883D+00 0.150755D+02 0.117201D+01 Full mass-weighted force constant matrix: Low frequencies --- -26.2166 0.0009 0.0010 0.0011 8.3078 16.5424 Low frequencies --- 17.8006 264.2795 551.5747 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.5305462 0.4400589 0.6581238 Diagonal vibrational hyperpolarizability: -0.2507629 0.5980551 -0.0783228 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 -- -20.3939 264.2779 551.5743 Red. masses -- 1.5592 1.5955 1.7062 Frc consts -- 0.0004 0.0657 0.3058 IR Inten -- 0.0012 0.0024 1.2284 Raman Activ -- 0.0048 0.0618 0.4380 Depolar (P) -- 0.7495 0.0961 0.7479 Depolar (U) -- 0.8568 0.1754 0.8558 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.08 0.05 0.02 0.10 0.12 0.00 -0.03 2 6 -0.03 -0.01 0.00 0.01 -0.06 -0.13 -0.02 0.14 -0.05 3 6 0.01 0.02 -0.08 -0.05 0.00 0.11 -0.12 -0.03 -0.03 4 6 0.00 -0.03 0.13 0.00 0.03 -0.04 0.00 -0.07 0.00 5 6 -0.01 0.02 -0.13 -0.01 0.02 -0.04 0.03 -0.06 0.01 6 1 0.19 -0.10 0.13 0.32 0.03 0.15 0.39 0.00 0.02 7 1 -0.06 0.03 0.24 -0.07 0.03 0.33 -0.04 -0.04 0.24 8 1 -0.01 0.00 -0.01 0.00 0.05 -0.41 0.00 0.00 0.32 9 1 -0.12 -0.03 -0.01 0.05 -0.38 -0.16 -0.07 0.51 -0.02 10 1 0.14 0.15 -0.11 -0.33 -0.06 0.15 -0.40 -0.12 0.01 11 1 -0.04 -0.03 -0.22 0.05 0.05 0.34 0.04 -0.02 0.26 12 1 -0.18 0.10 0.36 0.03 -0.06 -0.14 -0.02 0.06 0.13 13 1 0.19 -0.25 0.27 -0.02 0.17 -0.09 0.07 -0.17 0.06 14 1 -0.16 -0.16 -0.36 0.00 -0.06 -0.11 0.01 0.06 0.12 15 1 0.12 0.29 -0.29 -0.03 0.15 -0.08 -0.03 -0.16 0.07 4 5 6 A A A Frequencies -- 619.3908 775.6928 829.0484 Red. masses -- 2.4903 1.1733 1.6287 Frc consts -- 0.5629 0.4160 0.6596 IR Inten -- 0.1645 0.8691 0.2003 Raman Activ -- 1.2382 0.0086 0.6060 Depolar (P) -- 0.7500 0.1037 0.7481 Depolar (U) -- 0.8571 0.1880 0.8559 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.10 -0.06 0.01 -0.02 0.00 0.04 -0.06 0.07 2 6 0.07 0.02 -0.01 0.00 0.03 -0.05 0.10 0.02 0.01 3 6 0.07 0.12 0.06 -0.01 -0.03 -0.01 0.02 0.07 -0.07 4 6 -0.16 0.10 0.05 -0.01 -0.01 0.07 -0.07 0.07 -0.05 5 6 -0.12 -0.15 -0.04 0.02 0.00 0.07 -0.06 -0.09 0.04 6 1 0.41 -0.19 0.00 -0.06 0.13 -0.03 -0.38 0.05 -0.02 7 1 -0.01 0.09 0.23 0.04 -0.16 -0.08 0.26 -0.03 -0.32 8 1 -0.16 -0.02 0.02 0.02 -0.05 0.14 0.08 0.03 -0.03 9 1 0.19 0.06 0.00 -0.04 0.22 -0.03 -0.07 -0.04 0.00 10 1 0.32 0.29 0.00 -0.02 0.11 -0.03 -0.33 -0.15 0.01 11 1 0.02 -0.11 -0.22 0.02 -0.14 -0.05 0.21 0.11 0.31 12 1 -0.06 -0.02 -0.13 0.29 -0.15 -0.27 -0.10 0.30 0.18 13 1 -0.21 0.31 -0.02 -0.33 0.27 -0.14 0.01 -0.22 0.06 14 1 -0.09 -0.02 0.10 -0.25 -0.26 -0.28 -0.01 -0.30 -0.14 15 1 -0.09 -0.32 0.02 0.24 0.37 -0.17 -0.07 0.17 -0.06 7 8 9 A A A Frequencies -- 875.0485 888.6485 907.8055 Red. masses -- 2.0531 3.5482 2.1154 Frc consts -- 0.9263 1.6509 1.0271 IR Inten -- 0.4846 0.3437 1.4095 Raman Activ -- 1.4961 19.7318 0.1624 Depolar (P) -- 0.7428 0.0727 0.6268 Depolar (U) -- 0.8524 0.1355 0.7706 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.06 0.03 -0.14 0.11 0.02 0.15 -0.06 -0.05 2 6 -0.02 0.15 0.06 -0.01 0.10 -0.02 -0.11 -0.03 0.01 3 6 -0.13 0.01 0.04 0.09 0.13 0.02 0.09 0.11 0.04 4 6 -0.06 -0.11 -0.02 0.23 -0.16 -0.01 0.00 -0.13 -0.05 5 6 0.09 -0.09 -0.02 -0.18 -0.22 -0.01 -0.05 0.12 0.05 6 1 -0.22 -0.01 -0.02 -0.03 0.11 0.04 0.05 0.09 -0.09 7 1 0.25 -0.05 -0.25 -0.16 0.32 0.12 0.17 -0.19 -0.13 8 1 -0.03 0.35 -0.45 0.00 0.15 -0.12 -0.58 -0.09 0.01 9 1 0.05 -0.41 0.01 0.00 0.04 -0.03 -0.02 -0.02 0.01 10 1 0.25 0.07 -0.02 0.01 0.11 0.04 0.04 -0.05 0.07 11 1 -0.24 -0.13 -0.28 0.06 0.34 0.11 0.04 0.30 0.10 12 1 0.02 -0.08 -0.04 0.40 -0.15 -0.10 -0.13 -0.20 -0.01 13 1 0.00 0.01 -0.02 0.13 -0.06 -0.09 -0.09 -0.29 -0.05 14 1 0.02 -0.06 -0.03 -0.33 -0.24 -0.08 -0.25 0.14 0.00 15 1 0.00 -0.01 -0.02 -0.11 -0.12 -0.08 -0.18 0.28 0.03 10 11 12 A A A Frequencies -- 914.9113 980.5927 1012.9282 Red. masses -- 2.3865 1.2328 1.2493 Frc consts -- 1.1770 0.6984 0.7552 IR Inten -- 1.3545 0.9374 0.4386 Raman Activ -- 4.2459 0.3322 0.8024 Depolar (P) -- 0.1091 0.7499 0.6253 Depolar (U) -- 0.1967 0.8571 0.7694 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.08 0.04 -0.05 -0.01 -0.04 0.00 0.03 0.06 2 6 -0.04 0.20 -0.09 0.04 0.01 0.00 0.01 -0.05 -0.07 3 6 0.18 -0.02 0.05 -0.04 -0.01 0.04 -0.02 0.03 0.06 4 6 -0.07 -0.03 -0.02 0.00 0.03 -0.07 -0.01 -0.03 -0.03 5 6 0.07 0.02 -0.01 0.00 -0.02 0.07 0.01 -0.03 -0.02 6 1 -0.11 -0.11 0.05 0.21 0.26 -0.03 -0.13 0.34 0.00 7 1 -0.24 -0.43 0.12 -0.19 -0.19 0.17 0.08 -0.08 -0.12 8 1 -0.11 0.24 -0.21 -0.08 0.00 -0.01 0.04 -0.17 0.24 9 1 -0.02 0.07 -0.10 0.52 0.05 0.00 0.00 0.28 -0.04 10 1 0.13 -0.09 0.07 0.28 -0.24 0.03 0.05 0.37 0.00 11 1 0.37 -0.30 0.16 -0.21 0.13 -0.16 -0.09 -0.05 -0.14 12 1 -0.27 -0.16 0.01 -0.02 0.25 0.14 -0.28 -0.21 0.00 13 1 -0.01 -0.10 0.03 0.07 -0.22 0.03 0.30 0.15 0.04 14 1 0.24 -0.05 0.00 0.01 -0.24 -0.13 0.33 -0.15 -0.01 15 1 0.01 -0.03 0.03 0.03 0.23 -0.04 -0.32 0.09 0.05 13 14 15 A A A Frequencies -- 1044.5576 1061.3592 1191.2890 Red. masses -- 1.7608 2.2360 1.4432 Frc consts -- 1.1320 1.4840 1.2067 IR Inten -- 0.0010 0.0086 0.0033 Raman Activ -- 8.6606 5.7169 10.9021 Depolar (P) -- 0.7498 0.7460 0.7500 Depolar (U) -- 0.8570 0.8546 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.12 -0.01 0.07 -0.11 0.03 0.06 0.07 -0.01 2 6 -0.14 -0.02 -0.01 -0.01 0.08 -0.03 -0.10 -0.01 0.00 3 6 0.08 -0.10 0.02 -0.04 -0.12 0.02 0.08 -0.06 0.01 4 6 -0.01 0.09 -0.01 0.16 0.09 0.00 -0.02 0.07 0.02 5 6 0.01 -0.09 0.01 -0.18 0.06 -0.01 -0.01 -0.07 -0.02 6 1 0.05 0.30 -0.04 -0.14 -0.07 -0.02 0.02 0.14 -0.03 7 1 0.12 0.36 -0.07 0.11 -0.35 -0.11 -0.02 -0.49 -0.01 8 1 -0.54 -0.08 0.01 0.00 0.10 -0.08 0.54 0.07 0.00 9 1 -0.21 -0.01 0.00 0.00 0.00 -0.04 -0.17 -0.02 0.00 10 1 0.13 -0.24 0.04 0.15 -0.01 -0.02 0.06 -0.15 0.03 11 1 0.19 -0.35 0.04 -0.02 -0.36 -0.13 -0.15 0.48 0.01 12 1 0.01 0.20 0.07 0.20 0.20 0.07 -0.20 -0.10 -0.01 13 1 0.12 0.05 0.05 0.36 0.22 0.04 -0.02 0.05 0.03 14 1 0.08 -0.19 -0.06 -0.22 0.17 0.08 -0.18 0.04 0.02 15 1 0.07 -0.01 -0.05 -0.42 0.11 0.06 -0.01 -0.05 -0.03 16 17 18 A A A Frequencies -- 1222.0599 1236.3471 1255.3595 Red. masses -- 1.4764 1.3556 1.4659 Frc consts -- 1.2991 1.2209 1.3611 IR Inten -- 0.4820 0.1525 0.5427 Raman Activ -- 0.4457 13.3155 2.9150 Depolar (P) -- 0.7487 0.7399 0.7074 Depolar (U) -- 0.8563 0.8505 0.8286 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 -0.02 0.06 0.03 -0.01 0.03 -0.10 2 6 0.01 -0.01 0.00 0.00 -0.06 -0.01 0.00 -0.02 0.14 3 6 0.00 0.00 -0.07 0.01 0.07 0.05 0.01 0.03 -0.09 4 6 -0.01 -0.01 0.12 -0.05 -0.04 -0.06 -0.01 -0.02 0.02 5 6 0.00 0.00 -0.13 0.06 -0.03 -0.04 0.02 -0.02 0.02 6 1 -0.10 0.34 0.02 -0.07 0.04 0.03 0.24 0.23 -0.08 7 1 0.03 -0.24 -0.06 -0.07 -0.35 0.01 -0.19 -0.30 0.14 8 1 -0.29 -0.05 0.01 0.07 -0.11 0.12 0.00 0.08 -0.11 9 1 0.39 0.06 0.00 -0.06 0.05 0.00 0.02 -0.26 0.12 10 1 0.01 -0.34 -0.02 0.06 0.14 0.04 -0.29 0.17 -0.08 11 1 0.00 0.17 0.06 0.15 -0.33 0.00 0.25 -0.24 0.15 12 1 0.33 0.03 -0.08 0.32 0.43 0.09 0.00 -0.08 -0.03 13 1 -0.30 0.06 -0.02 0.04 -0.12 -0.01 0.24 0.29 0.04 14 1 0.23 0.13 0.09 -0.46 0.32 0.07 0.07 -0.09 -0.03 15 1 -0.26 -0.16 0.03 0.01 -0.07 0.00 -0.34 0.24 0.04 19 20 21 A A A Frequencies -- 1296.0998 1321.9479 1341.1064 Red. masses -- 1.1220 1.3436 1.1894 Frc consts -- 1.1105 1.3834 1.2604 IR Inten -- 0.8102 0.0100 0.5253 Raman Activ -- 17.6639 0.0549 14.6481 Depolar (P) -- 0.7499 0.7498 0.7484 Depolar (U) -- 0.8571 0.8570 0.8561 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.06 -0.01 -0.08 0.01 -0.02 0.01 -0.01 2 6 -0.03 0.00 -0.01 -0.09 -0.01 0.00 0.00 -0.01 -0.05 3 6 0.02 0.00 0.06 -0.03 0.07 -0.01 0.02 0.01 -0.02 4 6 -0.01 -0.02 0.02 0.05 0.05 0.01 -0.06 -0.04 0.03 5 6 -0.01 0.02 -0.01 0.06 -0.03 -0.01 0.07 -0.02 0.03 6 1 0.09 -0.12 -0.03 0.05 0.23 -0.02 -0.06 -0.43 0.04 7 1 -0.01 0.07 0.01 0.08 0.36 -0.04 0.00 0.20 0.00 8 1 0.28 0.03 0.00 0.40 0.05 0.00 -0.01 -0.03 0.01 9 1 -0.27 -0.02 -0.01 0.24 0.03 0.00 0.01 0.11 -0.04 10 1 0.08 0.09 0.04 0.10 -0.21 0.02 0.14 -0.38 0.03 11 1 -0.02 0.00 -0.01 0.17 -0.34 0.04 -0.05 0.20 0.00 12 1 0.36 0.29 0.04 -0.20 -0.21 -0.04 0.09 0.07 0.01 13 1 -0.31 -0.26 -0.04 -0.22 -0.20 -0.03 0.31 0.39 0.07 14 1 0.44 -0.20 -0.04 -0.24 0.15 0.04 -0.15 0.06 0.01 15 1 -0.37 0.19 0.04 -0.27 0.14 0.03 -0.38 0.29 0.06 22 23 24 A A A Frequencies -- 1360.9937 1368.5480 1370.8609 Red. masses -- 1.2291 1.4970 1.4842 Frc consts -- 1.3413 1.6519 1.6434 IR Inten -- 0.0484 0.7458 0.8324 Raman Activ -- 2.7239 0.4761 0.7938 Depolar (P) -- 0.7499 0.7500 0.7483 Depolar (U) -- 0.8571 0.8571 0.8561 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.02 -0.04 0.03 -0.02 0.04 0.12 -0.01 2 6 -0.07 -0.01 0.00 0.13 0.02 0.00 0.01 -0.05 -0.02 3 6 0.04 -0.06 -0.01 -0.03 -0.04 0.02 -0.06 0.11 -0.01 4 6 0.01 0.04 -0.01 0.06 0.08 0.02 0.06 0.01 0.02 5 6 0.02 -0.03 0.01 0.07 -0.07 -0.02 -0.06 0.00 0.02 6 1 -0.15 -0.47 0.06 0.00 -0.06 0.01 -0.08 -0.46 0.04 7 1 0.02 -0.02 -0.01 -0.12 -0.12 0.07 -0.05 -0.38 0.01 8 1 -0.08 -0.01 0.00 -0.42 -0.05 0.00 0.01 -0.10 0.08 9 1 0.61 0.07 0.01 -0.43 -0.06 0.00 -0.01 0.02 -0.01 10 1 -0.26 0.44 -0.06 -0.01 0.06 -0.01 0.19 -0.43 0.04 11 1 0.02 0.01 0.01 -0.14 0.08 -0.07 0.15 -0.36 0.01 12 1 -0.04 0.00 -0.01 -0.22 -0.18 -0.03 -0.17 -0.25 -0.05 13 1 -0.13 -0.17 -0.02 -0.32 -0.27 -0.04 -0.08 -0.07 -0.02 14 1 -0.02 -0.02 0.01 -0.25 0.12 0.03 0.23 -0.20 -0.04 15 1 -0.15 0.11 0.01 -0.38 0.18 0.04 0.10 -0.05 -0.02 25 26 27 A A A Frequencies -- 1515.6331 1520.7314 1526.2223 Red. masses -- 1.0791 1.0875 1.0925 Frc consts -- 1.4605 1.4817 1.4993 IR Inten -- 0.0906 3.2488 0.9033 Raman Activ -- 26.4751 18.8395 4.1126 Depolar (P) -- 0.7500 0.7490 0.7496 Depolar (U) -- 0.8571 0.8565 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 -0.02 0.00 0.01 0.04 -0.01 -0.02 2 6 0.00 0.00 0.00 0.01 -0.06 0.04 0.00 0.00 0.00 3 6 -0.03 -0.02 -0.02 0.02 0.01 0.02 0.04 0.02 0.02 4 6 0.03 -0.02 -0.01 0.01 0.00 0.00 0.03 -0.03 -0.01 5 6 0.02 0.03 0.01 0.00 0.00 0.00 0.02 0.03 0.00 6 1 0.33 -0.07 0.08 0.20 -0.02 0.05 -0.35 0.06 -0.08 7 1 0.14 -0.06 -0.31 0.09 -0.05 -0.18 -0.14 0.06 0.32 8 1 -0.01 0.00 -0.01 -0.02 0.20 -0.58 0.02 -0.01 0.04 9 1 0.02 0.01 0.00 -0.08 0.61 0.07 0.01 -0.04 0.00 10 1 0.31 0.16 -0.07 -0.23 -0.09 0.05 -0.30 -0.14 0.07 11 1 0.12 0.09 0.32 -0.08 -0.08 -0.23 -0.11 -0.08 -0.30 12 1 -0.19 0.15 0.27 -0.02 0.02 0.04 -0.17 0.16 0.28 13 1 -0.21 0.24 -0.16 -0.04 0.02 -0.02 -0.21 0.25 -0.16 14 1 -0.14 -0.19 -0.25 0.01 0.01 0.01 -0.12 -0.19 -0.25 15 1 -0.13 -0.26 0.17 0.01 0.00 -0.01 -0.13 -0.27 0.17 28 29 30 A A A Frequencies -- 1528.0168 1553.3309 3035.3087 Red. masses -- 1.0903 1.1058 1.0708 Frc consts -- 1.4998 1.5720 5.8125 IR Inten -- 2.1768 0.0555 22.4337 Raman Activ -- 4.1313 9.9435 135.9652 Depolar (P) -- 0.7297 0.5391 0.2029 Depolar (U) -- 0.8437 0.7006 0.3374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.02 0.04 -0.01 -0.01 0.00 0.00 0.02 2 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.02 -0.06 3 6 0.03 0.02 0.02 -0.03 -0.01 -0.01 0.00 0.00 0.03 4 6 -0.02 0.03 0.01 -0.03 0.03 0.01 0.00 0.00 0.00 5 6 0.02 0.04 0.01 0.02 0.04 0.01 0.00 0.00 0.00 6 1 0.34 -0.05 0.08 -0.28 0.05 -0.07 0.04 -0.03 -0.24 7 1 0.14 -0.05 -0.31 -0.11 0.05 0.26 -0.02 0.01 -0.01 8 1 0.01 -0.06 0.20 -0.01 0.07 -0.23 0.03 -0.23 -0.11 9 1 0.03 -0.22 -0.02 -0.03 0.24 0.03 0.00 -0.05 0.86 10 1 -0.31 -0.13 0.07 0.25 0.11 -0.06 -0.04 -0.05 -0.35 11 1 -0.12 -0.07 -0.30 0.08 0.06 0.25 -0.02 0.00 0.01 12 1 0.16 -0.12 -0.24 0.18 -0.14 -0.28 0.03 -0.03 0.04 13 1 0.19 -0.20 0.15 0.21 -0.24 0.17 0.00 0.00 -0.01 14 1 -0.14 -0.19 -0.25 -0.15 -0.21 -0.28 -0.01 -0.03 0.04 15 1 -0.14 -0.26 0.17 -0.15 -0.30 0.19 -0.01 0.00 -0.02 31 32 33 A A A Frequencies -- 3040.8936 3045.5609 3052.5753 Red. masses -- 1.0668 1.0627 1.0639 Frc consts -- 5.8121 5.8075 5.8411 IR Inten -- 30.1985 37.1577 19.1139 Raman Activ -- 9.3244 70.9480 32.6923 Depolar (P) -- 0.7190 0.4020 0.7256 Depolar (U) -- 0.8366 0.5734 0.8410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.04 0.03 -0.01 -0.04 0.01 0.00 0.01 2 6 0.00 0.01 -0.01 0.00 0.03 -0.01 0.00 0.00 0.00 3 6 -0.03 -0.02 -0.05 -0.02 -0.01 -0.03 0.01 0.00 -0.01 4 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.03 0.03 5 6 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.02 -0.03 -0.02 6 1 0.08 -0.07 -0.54 -0.10 0.08 0.65 0.01 0.00 -0.03 7 1 0.17 -0.02 0.11 -0.29 0.04 -0.18 -0.07 0.01 -0.04 8 1 0.00 -0.08 -0.03 0.04 -0.30 -0.13 0.00 0.01 0.00 9 1 0.00 -0.01 0.13 0.00 -0.01 0.28 0.00 0.00 -0.01 10 1 0.07 0.10 0.71 0.04 0.06 0.42 0.00 0.00 0.01 11 1 0.24 0.10 -0.15 0.19 0.08 -0.11 -0.10 -0.04 0.06 12 1 -0.04 0.05 -0.06 -0.03 0.04 -0.05 0.16 -0.21 0.26 13 1 0.03 -0.02 -0.07 0.00 0.00 0.00 0.23 -0.15 -0.61 14 1 -0.03 -0.05 0.06 0.04 0.08 -0.09 0.08 0.19 -0.22 15 1 0.02 0.02 0.05 0.00 0.00 0.01 0.16 0.19 0.49 34 35 36 A A A Frequencies -- 3065.2489 3083.8801 3092.9913 Red. masses -- 1.0652 1.0975 1.0912 Frc consts -- 5.8969 6.1495 6.1503 IR Inten -- 56.2147 38.4493 17.5141 Raman Activ -- 128.6477 5.5500 181.7449 Depolar (P) -- 0.1309 0.7494 0.0939 Depolar (U) -- 0.2315 0.8567 0.1716 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.03 0.00 0.02 0.03 0.00 0.02 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.06 -0.04 3 6 -0.01 0.00 0.01 0.02 0.01 -0.02 -0.03 -0.01 0.02 4 6 0.03 -0.02 -0.02 0.01 -0.02 0.05 -0.01 0.01 0.00 5 6 -0.03 -0.04 -0.02 0.01 0.02 -0.05 0.01 0.01 0.00 6 1 0.02 -0.02 -0.13 0.01 -0.01 -0.04 0.00 0.00 0.00 7 1 -0.11 0.01 -0.06 -0.34 0.05 -0.19 -0.34 0.05 -0.19 8 1 -0.01 0.09 0.04 0.00 0.02 0.01 -0.09 0.68 0.28 9 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.17 10 1 -0.01 -0.01 -0.09 0.01 0.01 0.03 -0.01 -0.01 -0.02 11 1 0.12 0.05 -0.06 -0.28 -0.12 0.15 0.36 0.16 -0.20 12 1 -0.14 0.17 -0.22 -0.26 0.33 -0.38 0.08 -0.10 0.12 13 1 -0.18 0.12 0.47 0.08 -0.05 -0.19 0.02 -0.01 -0.06 14 1 0.12 0.27 -0.31 -0.15 -0.35 0.38 -0.04 -0.10 0.11 15 1 0.18 0.21 0.55 0.08 0.10 0.23 -0.02 -0.03 -0.07 37 38 39 A A A Frequencies -- 3097.3859 3098.5875 3113.7191 Red. masses -- 1.1027 1.1033 1.1058 Frc consts -- 6.2329 6.2412 6.3169 IR Inten -- 24.9355 24.6021 113.0344 Raman Activ -- 115.8712 104.9675 49.0315 Depolar (P) -- 0.5961 0.7334 0.7448 Depolar (U) -- 0.7470 0.8462 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 -0.04 0.00 -0.05 0.02 0.00 0.03 2 6 0.00 -0.03 -0.04 0.00 0.00 -0.01 0.00 0.01 0.02 3 6 0.03 0.01 -0.04 -0.03 -0.01 0.04 -0.01 0.00 0.03 4 6 0.01 -0.01 0.02 0.01 -0.01 0.04 0.01 -0.01 0.05 5 6 0.00 -0.01 0.03 0.00 0.00 -0.03 0.00 -0.01 0.06 6 1 -0.03 0.02 0.15 -0.06 0.04 0.29 0.04 -0.03 -0.22 7 1 0.24 -0.04 0.13 0.52 -0.08 0.29 -0.24 0.04 -0.13 8 1 -0.06 0.45 0.18 -0.01 0.07 0.03 0.02 -0.13 -0.05 9 1 0.00 -0.03 0.32 0.00 0.00 0.05 0.00 0.01 -0.15 10 1 0.03 0.04 0.24 -0.03 -0.04 -0.23 -0.03 -0.03 -0.20 11 1 -0.40 -0.17 0.22 0.37 0.16 -0.21 0.20 0.08 -0.11 12 1 -0.13 0.17 -0.19 -0.16 0.21 -0.23 -0.21 0.27 -0.30 13 1 0.03 -0.02 -0.07 0.10 -0.07 -0.24 0.14 -0.09 -0.33 14 1 0.10 0.24 -0.26 -0.05 -0.12 0.12 0.13 0.31 -0.32 15 1 -0.06 -0.06 -0.15 0.07 0.08 0.19 -0.12 -0.15 -0.35 ------------------- - 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 1 and mass 1.00783 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 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 70.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 279.54922 279.55889 484.70121 X 0.88013 0.47474 -0.00037 Y -0.47474 0.88013 0.00145 Z 0.00102 -0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.30983 0.30982 0.17870 Rotational constants (GHZ): 6.45590 6.45567 3.72341 1 imaginary frequencies ignored. Zero-point vibrational energy 371204.4 (Joules/Mol) 88.71999 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 380.24 793.59 891.16 1116.05 1192.81 (Kelvin) 1259.00 1278.57 1306.13 1316.35 1410.85 1457.38 1502.88 1527.06 1714.00 1758.27 1778.83 1806.18 1864.80 1901.99 1929.55 1958.16 1969.03 1972.36 2180.66 2187.99 2195.89 2198.47 2234.89 4367.13 4375.16 4381.88 4391.97 4410.20 4437.01 4450.12 4456.44 4458.17 4479.94 Zero-point correction= 0.141384 (Hartree/Particle) Thermal correction to Energy= 0.145671 Thermal correction to Enthalpy= 0.146615 Thermal correction to Gibbs Free Energy= 0.114282 Sum of electronic and zero-point Energies= -196.415695 Sum of electronic and thermal Energies= -196.411409 Sum of electronic and thermal Enthalpies= -196.410464 Sum of electronic and thermal Free Energies= -196.442798 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.410 16.419 68.051 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.658 Rotational 0.889 2.981 25.141 Vibrational 89.632 10.457 4.252 Vibration 1 0.671 1.738 1.633 Vibration 2 0.907 1.136 0.541 Vibration 3 0.979 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.271730D-52 -52.565863 -121.037372 Total V=0 0.292593D+13 12.466264 28.704634 Vib (Bot) 0.169144D-64 -64.771742 -149.142448 Vib (Bot) 1 0.733396D+00 -0.134661 -0.310069 Vib (Bot) 2 0.284087D+00 -0.546548 -1.258474 Vib (Bot) 3 0.236256D+00 -0.626617 -1.442839 Vib (V=0) 0.182131D+01 0.260385 0.599558 Vib (V=0) 1 0.138762D+01 0.142271 0.327590 Vib (V=0) 2 0.107507D+01 0.031437 0.072386 Vib (V=0) 3 0.105301D+01 0.022431 0.051650 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.230584D+08 7.362830 16.953543 Rotational 0.696705D+05 4.843049 11.151533 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134261 -0.000110378 0.000059655 2 6 0.000060610 -0.000107449 -0.000066197 3 6 0.000089674 0.000083532 -0.000116990 4 6 -0.000134977 -0.000045042 0.000089701 5 6 -0.000118091 0.000148868 -0.000003414 6 1 -0.000024133 0.000032128 -0.000009734 7 1 -0.000013156 0.000047485 -0.000005653 8 1 0.000039604 -0.000041945 -0.000018154 9 1 -0.000065013 0.000013182 0.000036240 10 1 -0.000013116 0.000010245 0.000073447 11 1 -0.000011919 0.000045389 -0.000016482 12 1 -0.000008165 -0.000040365 0.000059381 13 1 0.000092740 0.000014302 -0.000005859 14 1 -0.000044851 -0.000049704 -0.000046684 15 1 0.000016533 -0.000000249 -0.000029257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148868 RMS 0.000064983 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000134( 1) -0.000110( 16) 0.000060( 31) 2 C 0.000061( 2) -0.000107( 17) -0.000066( 32) 3 C 0.000090( 3) 0.000084( 18) -0.000117( 33) 4 C -0.000135( 4) -0.000045( 19) 0.000090( 34) 5 C -0.000118( 5) 0.000149( 20) -0.000003( 35) 6 H -0.000024( 6) 0.000032( 21) -0.000010( 36) 7 H -0.000013( 7) 0.000047( 22) -0.000006( 37) 8 H 0.000040( 8) -0.000042( 23) -0.000018( 38) 9 H -0.000065( 9) 0.000013( 24) 0.000036( 39) 10 H -0.000013( 10) 0.000010( 25) 0.000073( 40) 11 H -0.000012( 11) 0.000045( 26) -0.000016( 41) 12 H -0.000008( 12) -0.000040( 27) 0.000059( 42) 13 H 0.000093( 13) 0.000014( 28) -0.000006( 43) 14 H -0.000045( 14) -0.000050( 29) -0.000047( 44) 15 H 0.000017( 15) 0.000000( 30) -0.000029( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000148868 RMS 0.000064983 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 --- -0.00002 0.00412 0.01793 0.02764 0.03147 Eigenvalues --- 0.04060 0.04328 0.04655 0.05129 0.05339 Eigenvalues --- 0.05639 0.05932 0.07083 0.07195 0.07640 Eigenvalues --- 0.09298 0.09319 0.12860 0.13014 0.15910 Eigenvalues --- 0.16039 0.17090 0.17272 0.21184 0.22259 Eigenvalues --- 0.33995 0.34055 0.48002 0.51128 0.63058 Eigenvalues --- 0.69920 0.71396 0.77013 0.77238 0.79770 Eigenvalues --- 0.81600 0.81836 0.92386 0.92788 Eigenvalue 1 out of range, new value = 0.000024 Eigenvector: 1 X1 0.04792 Y1 0.07724 Z1 -0.01523 X2 -0.02359 Y2 -0.00498 Z2 -0.03087 X3 -0.03099 Y3 -0.06933 Z3 0.04035 X4 0.04818 Y4 0.11142 Z4 -0.03966 X5 -0.05499 Y5 -0.11375 Z5 0.03055 X6 0.23794 Y6 0.08365 Z6 0.04330 X7 0.00543 Y7 0.24446 Z7 -0.07550 X8 -0.01764 Y8 -0.01169 Z8 -0.01368 X9 -0.07223 Y9 -0.00885 Z9 -0.10986 X10 -0.03783 Y10 -0.06901 Z10 0.22267 X11 -0.07141 Y11 -0.22017 Z11 -0.00850 X12 -0.09945 Y12 0.38008 Z12 -0.12134 X13 0.36624 Y13 0.16790 Z13 -0.07430 X14 -0.08991 Y14 -0.38265 Z14 -0.15272 X15 -0.18818 Y15 -0.18519 Z15 0.32636 Quadratic step=3.415D-01 exceeds max=3.000D-01 adjusted using Lamda=-3.293D-06. Angle between NR and scaled steps= 0.11 degrees. Angle between quadratic step and forces= 88.54 degrees. Linear search not attempted -- first point. TrRot= -0.000372 -0.000036 -0.000467 0.363193 -0.000271 -0.363224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.88045 0.00013 0.00000 0.01482 0.01483 -1.86562 Y1 0.60560 -0.00011 0.00000 0.02315 0.02331 0.62891 Z1 -1.43305 0.00006 0.00000 -0.00434 -0.00521 -1.43826 X2 -1.92748 0.00006 0.00000 -0.00683 -0.00756 -1.93505 Y2 0.25944 -0.00011 0.00000 -0.00256 -0.00267 0.25676 Z2 1.45272 -0.00007 0.00000 -0.00941 -0.01034 1.44238 X3 0.85875 0.00009 0.00000 -0.00921 -0.01012 0.84863 Y3 0.61280 0.00008 0.00000 -0.02025 -0.02052 0.59228 Z3 2.19733 -0.00012 0.00000 0.01162 0.01142 2.20876 X4 2.34467 -0.00013 0.00000 0.01414 0.01373 2.35841 Y4 -0.75605 -0.00005 0.00000 0.03321 0.03309 -0.72295 Z4 0.08223 0.00009 0.00000 -0.01165 -0.01159 0.07064 X5 0.59040 -0.00012 0.00000 -0.01677 -0.01658 0.57382 Y5 -0.71501 0.00015 0.00000 -0.03392 -0.03376 -0.74876 Z5 -2.28651 0.00000 0.00000 0.00896 0.00857 -2.27795 X6 -1.79608 -0.00002 0.00000 0.07227 0.07245 -1.72363 Y6 2.63036 0.00003 0.00000 0.02549 0.02568 2.65604 Z6 -1.87902 -0.00001 0.00000 0.01453 0.01388 -1.86514 X7 -3.56095 -0.00001 0.00000 0.00160 0.00183 -3.55911 Y7 -0.15373 0.00005 0.00000 0.07525 0.07555 -0.07818 Z7 -2.37421 -0.00001 0.00000 -0.02316 -0.02453 -2.39874 X8 -3.20602 0.00004 0.00000 -0.00510 -0.00604 -3.21206 Y8 1.57597 -0.00004 0.00000 -0.00476 -0.00493 1.57104 Z8 2.41287 -0.00002 0.00000 -0.00433 -0.00546 2.40741 X9 -2.54770 -0.00007 0.00000 -0.02183 -0.02274 -2.57044 Y9 -1.66509 0.00001 0.00000 -0.00349 -0.00363 -1.66872 Z9 1.92708 0.00004 0.00000 -0.03262 -0.03389 1.89319 X10 1.31858 -0.00001 0.00000 -0.01241 -0.01328 1.30530 Y10 2.63669 0.00001 0.00000 -0.01988 -0.02017 2.61652 Z10 2.19484 0.00007 0.00000 0.06622 0.06634 2.26118 X11 1.30142 -0.00001 0.00000 -0.02114 -0.02255 1.27887 Y11 -0.11065 0.00005 0.00000 -0.06410 -0.06457 -0.17522 Z11 4.08623 -0.00002 0.00000 -0.00261 -0.00277 4.08345 X12 4.17513 -0.00001 0.00000 -0.02963 -0.02992 4.14521 Y12 0.13983 -0.00004 0.00000 0.11297 0.11284 0.25267 Z12 -0.27901 0.00006 0.00000 -0.03534 -0.03473 -0.31374 X13 2.74175 0.00009 0.00000 0.11003 0.10942 2.85117 Y13 -2.71067 0.00001 0.00000 0.05028 0.05010 -2.66057 Z13 0.64229 -0.00001 0.00000 -0.02183 -0.02183 0.62046 X14 1.46400 -0.00004 0.00000 -0.02770 -0.02708 1.43692 Y14 0.26347 -0.00005 0.00000 -0.11543 -0.11513 0.14835 Z14 -3.88747 -0.00005 0.00000 -0.04677 -0.04686 -3.93433 X15 0.19454 0.00002 0.00000 -0.05667 -0.05641 0.13814 Y15 -2.64686 0.00000 0.00000 -0.05543 -0.05520 -2.70206 Z15 -2.91991 -0.00003 0.00000 0.09771 0.09702 -2.82289 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 20:12:24 2010.