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= 5276. 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 18-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; ----------------- Spiro[3.3]heptane ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.00001 0.00001 0.00001 C 0.01222 0.00009 1.55693 C 1.56651 0.00005 1.5596 C 1.55695 -0.00001 0.00534 H -0.44725 0.88673 2.00932 H 2.023 0.88486 2.01407 H 2.00732 0.88658 -0.45623 H -0.44735 -0.88647 2.00938 H 2.023 -0.88475 2.01408 H 2.00734 -0.88663 -0.45612 C -0.78461 -1.09475 -0.78104 C -1.56646 -0.00008 -1.55965 C -0.78459 1.09469 -0.78118 H -0.15451 -1.73969 -1.40469 H -1.40566 -1.73947 -0.14815 H -2.64724 -0.0001 -1.38722 H -1.39855 -0.00011 -2.64114 H -0.15451 1.7395 -1.40496 H -1.40558 1.73951 -0.14835 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 -0.000009 0.000011 0.000008 2 6 0 0.012217 0.000093 1.556930 3 6 0 1.566509 0.000052 1.559602 4 6 0 1.556949 -0.000007 0.005337 5 1 0 -0.447247 0.886735 2.009322 6 1 0 2.022999 0.884864 2.014068 7 1 0 2.007322 0.886576 -0.456229 8 1 0 -0.447345 -0.886474 2.009377 9 1 0 2.023005 -0.884750 2.014082 10 1 0 2.007340 -0.886631 -0.456124 11 6 0 -0.784614 -1.094752 -0.781040 12 6 0 -1.566462 -0.000079 -1.559651 13 6 0 -0.784595 1.094686 -0.781183 14 1 0 -0.154511 -1.739685 -1.404691 15 1 0 -1.405657 -1.739466 -0.148151 16 1 0 -2.647240 -0.000095 -1.387220 17 1 0 -1.398552 -0.000110 -2.641141 18 1 0 -0.154511 1.739504 -1.404964 19 1 0 -1.405584 1.739510 -0.148347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556970 0.000000 3 C 2.210501 1.554294 0.000000 4 C 1.556967 2.189438 1.554295 0.000000 5 H 2.241349 1.096312 2.245811 2.969692 0.000000 6 H 2.988639 2.243889 1.094447 2.243925 2.470251 7 H 2.241322 2.969697 2.245844 1.096316 3.479059 8 H 2.241323 1.096315 2.245849 2.969713 1.773209 9 H 2.988625 2.243926 1.094447 2.243888 3.039790 10 H 2.241348 2.969711 2.245816 1.096312 3.904901 11 C 1.556968 2.701801 3.493563 2.701810 3.438929 12 C 2.210501 3.493609 4.421001 3.493549 3.844041 13 C 1.556967 2.701816 3.493592 2.701813 2.818504 14 H 2.241337 3.438870 3.843908 2.818466 4.317321 15 H 2.241335 2.818464 3.843972 3.438941 3.531313 16 H 2.988684 3.967459 5.141930 4.428817 4.142817 17 H 2.988577 4.428778 5.141774 3.967220 4.828901 18 H 2.241350 3.438919 3.843990 2.818500 3.531326 19 H 2.241318 2.818457 3.843975 3.438916 2.510214 6 7 8 9 10 6 H 0.000000 7 H 2.470347 0.000000 8 H 3.039780 3.904908 0.000000 9 H 1.769615 3.039782 2.470355 0.000000 10 H 3.039785 1.773207 3.479106 2.470256 0.000000 11 C 4.428793 3.438905 2.818432 3.967308 2.818491 12 C 5.141870 3.843908 3.843967 5.141837 3.843932 13 C 3.967371 2.818457 3.438888 4.428802 3.438921 14 H 4.828843 3.531338 3.531229 4.142522 2.510195 15 H 4.828870 4.317341 2.510157 4.142646 3.531391 16 H 5.844916 4.828858 4.142713 5.844882 4.828872 17 H 5.844756 4.142467 4.828846 5.844719 4.142502 18 H 4.142673 2.510200 4.317318 4.828888 3.531357 19 H 4.142661 3.531319 3.531258 4.828878 4.317336 11 12 13 14 15 11 C 0.000000 12 C 1.554295 0.000000 13 C 2.189438 1.554297 0.000000 14 H 1.096316 2.245852 2.969752 0.000000 15 H 1.096312 2.245810 2.969657 1.773206 0.000000 16 H 2.243904 1.094447 2.243941 3.039766 2.470269 17 H 2.243911 1.094447 2.243874 2.470338 3.039804 18 H 2.969733 2.245814 1.096312 3.479189 3.904891 19 H 2.969671 2.245847 1.096315 3.904918 3.478976 16 17 18 19 16 H 0.000000 17 H 1.769616 0.000000 18 H 3.039772 2.470228 0.000000 19 H 2.470373 3.039795 1.773209 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000015 0.000004 0.000002 2 6 0 -1.052107 -0.319710 -1.102287 3 6 0 -0.613837 -1.810920 -1.109092 4 6 0 0.437192 -1.494292 -0.008676 5 1 0 -2.090393 -0.148152 -0.794994 6 1 0 -1.392962 -2.517873 -0.807436 7 1 0 0.276147 -2.014538 0.942805 8 1 0 -0.887492 0.211151 -2.047272 9 1 0 -0.192442 -2.159390 -2.057148 10 1 0 1.479045 -1.655357 -0.309508 11 6 0 1.050049 1.128780 -0.217668 12 6 0 0.613902 1.810889 1.109108 13 6 0 -0.435189 0.685250 1.328614 14 1 0 2.088771 0.778476 -0.233552 15 1 0 0.882540 1.729825 -1.119103 16 1 0 0.191023 2.813335 0.990410 17 1 0 1.394645 1.863785 1.874259 18 1 0 -0.271366 0.073711 2.223645 19 1 0 -1.477484 1.025017 1.337889 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5284099 1.9111770 1.9111736 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.000029201157 0.000008204769 0.000004451118 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.000029201157 0.000008204769 0.000004451118 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.000029201157 0.000008204769 0.000004451118 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.000029201157 0.000008204769 0.000004451118 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.988193262566 -0.604165088254 -2.083020687501 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 -1.988193262566 -0.604165088254 -2.083020687501 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 -1.988193262566 -0.604165088254 -2.083020687501 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.988193262566 -0.604165088254 -2.083020687501 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.159983490817 -3.422141941536 -2.095880617834 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 -1.159983490817 -3.422141941536 -2.095880617834 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 -1.159983490817 -3.422141941536 -2.095880617834 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.159983490817 -3.422141941536 -2.095880617834 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 0.826173997453 -2.823802083710 -0.016395106967 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 0.826173997453 -2.823802083710 -0.016395106967 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 0.826173997453 -2.823802083710 -0.016395106967 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 0.826173997453 -2.823802083710 -0.016395106967 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -3.950269362844 -0.279967589036 -1.502320079063 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -3.950269362844 -0.279967589036 -1.502320079063 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -2.632316019915 -4.758090775606 -1.525833742875 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -2.632316019915 -4.758090775606 -1.525833742875 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 0.521842512927 -3.806924793590 1.781643372462 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 0.521842512927 -3.806924793590 1.781643372462 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.677117609570 0.399016765826 -3.868783205012 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.677117609570 0.399016765826 -3.868783205012 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -0.363663039758 -4.080655703894 -3.887446204645 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -0.363663039758 -4.080655703894 -3.887446204645 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 2.794990822086 -3.128171957571 -0.584884850524 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 2.794990822086 -3.128171957571 -0.584884850524 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 1.984304187243 2.133084819718 -0.411333000161 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 30 SP 3 bf 74 - 77 1.984304187243 2.133084819718 -0.411333000161 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 31 SP 1 bf 78 - 81 1.984304187243 2.133084819718 -0.411333000161 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 1.984304187243 2.133084819718 -0.411333000161 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 1.160105791875 3.422084715346 2.095910293744 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 1.160105791875 3.422084715346 2.095910293744 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 1.160105791875 3.422084715346 2.095910293744 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 1.160105791875 3.422084715346 2.095910293744 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -0.822388594648 1.294934524177 2.510716066143 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 C13 Shell 38 SP 3 bf 104 - 107 -0.822388594648 1.294934524177 2.510716066143 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 C13 Shell 39 SP 1 bf 108 - 111 -0.822388594648 1.294934524177 2.510716066143 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -0.822388594648 1.294934524177 2.510716066143 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 3.947204626838 1.471106482822 -0.441349416023 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 3.947204626838 1.471106482822 -0.441349416023 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 1.667758701252 3.268896340002 -2.114797718302 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 1.667758701252 3.268896340002 -2.114797718302 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 0.360981977338 5.316433454460 1.871602955359 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 0.360981977338 5.316433454460 1.871602955359 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 47 S 3 bf 124 - 124 2.635497919932 3.522042996387 3.541835772548 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 48 S 1 bf 125 - 125 2.635497919932 3.522042996387 3.541835772548 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 49 S 3 bf 126 - 126 -0.512806731078 0.139293619173 4.202080414826 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 50 S 1 bf 127 - 127 -0.512806731078 0.139293619173 4.202080414826 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 51 S 3 bf 128 - 128 -2.792040361505 1.937002257963 2.528244310000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 52 S 1 bf 129 - 129 -2.792040361505 1.937002257963 2.528244310000 0.1612777588D+00 0.1000000000D+01 There are 129 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. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 310.8572836727 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 129 RedAO= T NBF= 129 NBsUse= 129 1.00D-06 NBFU= 129 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -273.914132336 A.U. after 12 cycles Convg = 0.4303D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 129 NOA= 27 NOB= 27 NVA= 102 NVB= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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= 60 IRICut= 60 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 60 degrees of freedom in the 1st order CPHF. 57 vectors were produced by pass 0. AX will form 57 AO Fock derivatives at one time. 57 vectors were produced by pass 1. 57 vectors were produced by pass 2. 57 vectors were produced by pass 3. 57 vectors were produced by pass 4. 26 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.18D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 67.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18185 -10.17344 -10.17343 -10.17134 -10.17133 Alpha occ. eigenvalues -- -10.17133 -10.17132 -0.84757 -0.78508 -0.65184 Alpha occ. eigenvalues -- -0.65184 -0.63594 -0.56435 -0.50527 -0.47235 Alpha occ. eigenvalues -- -0.46121 -0.46120 -0.39679 -0.38405 -0.36216 Alpha occ. eigenvalues -- -0.35935 -0.35935 -0.31312 -0.31312 -0.28230 Alpha occ. eigenvalues -- -0.28230 -0.26413 Alpha virt. eigenvalues -- 0.09106 0.09587 0.09588 0.09801 0.14571 Alpha virt. eigenvalues -- 0.15128 0.15128 0.17029 0.19104 0.19444 Alpha virt. eigenvalues -- 0.19666 0.19666 0.21182 0.23535 0.24085 Alpha virt. eigenvalues -- 0.24085 0.31643 0.31643 0.37017 0.38099 Alpha virt. eigenvalues -- 0.49032 0.49032 0.53398 0.57213 0.57412 Alpha virt. eigenvalues -- 0.57413 0.58694 0.60048 0.60049 0.65274 Alpha virt. eigenvalues -- 0.67967 0.68394 0.69632 0.69633 0.71139 Alpha virt. eigenvalues -- 0.77442 0.80745 0.81724 0.82444 0.82444 Alpha virt. eigenvalues -- 0.85861 0.86611 0.86611 0.88820 0.88821 Alpha virt. eigenvalues -- 0.89437 0.94148 0.96004 0.96233 0.96892 Alpha virt. eigenvalues -- 0.96892 0.98933 1.12657 1.24064 1.31678 Alpha virt. eigenvalues -- 1.35807 1.35809 1.36648 1.57261 1.57262 Alpha virt. eigenvalues -- 1.59597 1.69843 1.70502 1.70503 1.79515 Alpha virt. eigenvalues -- 1.89740 1.89740 1.91177 1.96774 1.97152 Alpha virt. eigenvalues -- 1.97152 1.99455 2.03002 2.03345 2.03634 Alpha virt. eigenvalues -- 2.09991 2.09991 2.18651 2.18652 2.21622 Alpha virt. eigenvalues -- 2.23993 2.28165 2.31355 2.34799 2.41051 Alpha virt. eigenvalues -- 2.47517 2.49257 2.49258 2.56244 2.66124 Alpha virt. eigenvalues -- 2.66125 2.66768 2.76665 2.90669 2.90669 Alpha virt. eigenvalues -- 4.04329 4.19348 4.34766 4.34767 4.37701 Alpha virt. eigenvalues -- 4.66295 4.92610 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18185 -10.17344 -10.17343 -10.17134 -10.17133 1 1 C 1S 0.99326 -0.00093 -0.00096 -0.00078 -0.00050 2 2S 0.05101 0.00005 0.00005 -0.00009 -0.00005 3 2PX 0.00000 0.00001 -0.00001 0.00011 -0.00005 4 2PY 0.00000 0.00003 -0.00002 -0.00001 -0.00007 5 2PZ 0.00000 0.00002 -0.00002 -0.00009 0.00009 6 3S -0.02977 -0.00234 -0.00241 0.00068 0.00043 7 3PX 0.00000 -0.00037 0.00036 -0.00107 0.00181 8 3PY 0.00000 -0.00109 0.00106 0.00247 0.00388 9 3PZ 0.00000 -0.00067 0.00065 0.00298 0.00006 10 4XX -0.00841 0.00002 0.00002 0.00001 -0.00006 11 4YY -0.00841 0.00008 0.00006 0.00005 0.00001 12 4ZZ -0.00841 0.00002 0.00004 -0.00014 0.00001 13 4XY 0.00000 0.00000 0.00005 0.00002 -0.00014 14 4XZ 0.00000 0.00006 -0.00003 0.00008 0.00005 15 4YZ 0.00000 0.00004 0.00005 -0.00008 0.00003 16 2 C 1S 0.00804 -0.00066 0.04171 -0.15515 -0.15036 17 2S -0.00028 -0.00005 0.00165 -0.00796 -0.00773 18 2PX 0.00003 -0.00001 0.00000 -0.00002 -0.00011 19 2PY 0.00005 0.00003 0.00008 -0.00004 -0.00007 20 2PZ 0.00005 0.00000 0.00002 -0.00013 -0.00005 21 3S 0.00876 -0.00003 0.00625 0.00458 0.00479 22 3PX 0.00227 0.00004 0.00111 0.00071 0.00075 23 3PY 0.00019 -0.00003 -0.00245 -0.00062 -0.00074 24 3PZ 0.00223 0.00003 0.00036 0.00045 0.00055 25 4XX -0.00045 0.00000 -0.00060 0.00137 0.00119 26 4YY -0.00032 0.00003 -0.00086 0.00130 0.00126 27 4ZZ -0.00043 0.00000 -0.00057 0.00125 0.00131 28 4XY 0.00002 0.00001 0.00010 0.00001 0.00001 29 4XZ -0.00019 0.00000 -0.00004 0.00000 0.00001 30 4YZ 0.00000 0.00002 -0.00001 0.00003 0.00000 31 3 C 1S 0.00032 -0.01426 0.99117 0.02417 0.02883 32 2S 0.00020 -0.00068 0.05003 0.00150 0.00178 33 2PX -0.00001 -0.00001 0.00004 -0.00003 0.00006 34 2PY -0.00004 -0.00002 0.00010 0.00001 0.00003 35 2PZ -0.00003 -0.00001 0.00006 0.00007 -0.00001 36 3S -0.00351 -0.00003 -0.02006 -0.00464 -0.00552 37 3PX -0.00046 -0.00003 -0.00071 -0.00034 -0.00112 38 3PY -0.00135 -0.00008 -0.00209 -0.00090 -0.00121 39 3PZ -0.00082 -0.00005 -0.00128 -0.00124 -0.00086 40 4XX 0.00002 0.00013 -0.00893 -0.00003 -0.00004 41 4YY 0.00007 0.00012 -0.00900 -0.00003 -0.00005 42 4ZZ 0.00004 0.00013 -0.00890 -0.00004 -0.00003 43 4XY 0.00004 -0.00001 0.00008 0.00000 -0.00001 44 4XZ -0.00001 0.00000 -0.00016 0.00009 0.00011 45 4YZ 0.00005 -0.00001 0.00000 0.00001 0.00003 46 4 C 1S 0.00805 -0.00066 0.04177 -0.41314 -0.52734 47 2S -0.00028 -0.00005 0.00165 -0.02102 -0.02682 48 2PX 0.00001 0.00003 0.00005 0.00008 0.00000 49 2PY 0.00007 0.00000 0.00004 -0.00010 -0.00014 50 2PZ 0.00003 0.00002 0.00006 -0.00005 0.00004 51 3S 0.00876 -0.00003 0.00625 0.00950 0.01198 52 3PX -0.00121 -0.00004 -0.00195 -0.00096 -0.00123 53 3PY 0.00293 0.00003 -0.00003 0.00084 0.00103 54 3PZ -0.00032 -0.00003 -0.00188 -0.00074 -0.00084 55 4XX -0.00036 0.00000 -0.00070 0.00357 0.00467 56 4YY -0.00054 0.00002 -0.00062 0.00371 0.00471 57 4ZZ -0.00031 0.00001 -0.00071 0.00364 0.00461 58 4XY 0.00014 0.00002 -0.00003 0.00002 -0.00004 59 4XZ -0.00005 0.00001 -0.00019 0.00005 0.00004 60 4YZ 0.00004 0.00002 -0.00006 -0.00002 0.00007 61 5 H 1S -0.00035 0.00000 -0.00028 -0.00008 -0.00001 62 2S -0.00027 0.00004 0.00005 -0.00040 -0.00039 63 6 H 1S 0.00009 0.00001 0.00000 0.00020 0.00016 64 2S -0.00003 -0.00003 0.00266 0.00033 -0.00008 65 7 H 1S -0.00035 0.00000 -0.00028 -0.00008 -0.00001 66 2S -0.00027 0.00004 0.00005 -0.00113 -0.00144 67 8 H 1S -0.00035 0.00000 -0.00028 0.00000 -0.00008 68 2S -0.00027 0.00004 0.00005 -0.00041 -0.00038 69 9 H 1S 0.00009 0.00001 0.00000 0.00012 0.00023 70 2S -0.00003 -0.00003 0.00266 -0.00013 0.00032 71 10 H 1S -0.00035 0.00000 -0.00028 0.00000 -0.00008 72 2S -0.00027 0.00004 0.00005 -0.00113 -0.00144 73 11 C 1S 0.00805 0.04174 0.00054 -0.20464 0.82243 74 2S -0.00028 0.00165 0.00000 -0.01026 0.04176 75 2PX -0.00003 0.00000 0.00001 -0.00003 -0.00008 76 2PY -0.00006 -0.00005 -0.00001 -0.00010 -0.00009 77 2PZ -0.00002 -0.00006 -0.00003 -0.00003 0.00006 78 3S 0.00876 0.00625 0.00015 0.00205 -0.01775 79 3PX -0.00226 -0.00110 -0.00007 0.00029 0.00168 80 3PY -0.00208 0.00079 0.00001 -0.00014 0.00065 81 3PZ 0.00085 0.00235 0.00011 -0.00053 -0.00156 82 4XX -0.00045 -0.00060 -0.00002 0.00192 -0.00733 83 4YY -0.00041 -0.00064 0.00000 0.00195 -0.00736 84 4ZZ -0.00034 -0.00079 -0.00001 0.00195 -0.00730 85 4XY -0.00016 0.00001 0.00000 0.00005 -0.00011 86 4XZ 0.00010 0.00011 0.00001 -0.00005 0.00005 87 4YZ 0.00006 -0.00014 0.00002 0.00001 -0.00008 88 12 C 1S 0.00032 0.99117 0.01428 -0.02808 -0.03131 89 2S 0.00020 0.05003 0.00076 -0.00173 -0.00193 90 2PX 0.00001 -0.00004 0.00001 0.00003 -0.00003 91 2PY 0.00004 -0.00011 0.00002 0.00005 0.00004 92 2PZ 0.00003 -0.00006 0.00001 -0.00002 0.00003 93 3S -0.00351 -0.02005 -0.00061 0.00536 0.00598 94 3PX 0.00046 0.00071 0.00005 -0.00143 0.00047 95 3PY 0.00135 0.00209 0.00014 -0.00174 -0.00136 96 3PZ 0.00082 0.00128 0.00009 0.00030 -0.00178 97 4XX 0.00002 -0.00893 -0.00013 0.00000 0.00011 98 4YY 0.00008 -0.00891 -0.00014 -0.00001 0.00009 99 4ZZ 0.00003 -0.00898 -0.00013 0.00013 -0.00006 100 4XY 0.00001 -0.00011 -0.00001 -0.00016 0.00002 101 4XZ 0.00004 0.00015 0.00000 0.00003 0.00009 102 4YZ 0.00004 -0.00004 -0.00001 0.00004 -0.00011 103 13 C 1S 0.00805 0.04175 0.00054 0.86501 -0.08594 104 2S -0.00028 0.00165 0.00000 0.04390 -0.00423 105 2PX -0.00001 -0.00005 -0.00003 0.00008 0.00001 106 2PY -0.00006 -0.00007 -0.00003 -0.00002 -0.00010 107 2PZ -0.00005 -0.00001 0.00001 -0.00010 -0.00008 108 3S 0.00876 0.00625 0.00015 -0.01834 -0.00044 109 3PX 0.00121 0.00195 0.00010 -0.00151 -0.00064 110 3PY -0.00104 0.00170 0.00006 -0.00026 -0.00039 111 3PZ -0.00276 -0.00083 -0.00006 0.00179 0.00048 112 4XX -0.00035 -0.00070 -0.00002 -0.00766 0.00089 113 4YY -0.00032 -0.00073 0.00001 -0.00775 0.00087 114 4ZZ -0.00052 -0.00060 -0.00002 -0.00778 0.00088 115 4XY 0.00002 -0.00019 0.00001 -0.00008 0.00002 116 4XZ 0.00015 0.00006 0.00001 0.00007 -0.00005 117 4YZ -0.00008 0.00001 0.00001 -0.00010 0.00002 118 14 H 1S -0.00035 -0.00028 -0.00001 0.00005 0.00006 119 2S -0.00027 0.00005 0.00004 -0.00061 0.00226 120 15 H 1S -0.00035 -0.00028 -0.00001 0.00003 0.00003 121 2S -0.00027 0.00005 0.00004 -0.00061 0.00227 122 16 H 1S 0.00009 0.00000 0.00001 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121 2S 0.00275 -0.00345 -0.00927 0.01932 0.02525 122 16 H 1S 0.00166 -0.00258 0.00651 -0.01814 -0.00299 123 2S 0.00001 -0.00214 0.00648 -0.01540 -0.00402 124 17 H 1S 0.01444 0.00114 0.00651 -0.01814 -0.03002 125 2S 0.01227 0.00143 0.00648 -0.01540 -0.05693 126 18 H 1S -0.00438 -0.00385 -0.05389 0.10484 0.04640 127 2S -0.00396 -0.00256 -0.00682 0.02312 0.04122 128 19 H 1S -0.00015 0.00171 -0.05389 0.10483 -0.25101 129 2S 0.00093 0.00264 -0.00682 0.02312 -0.22375 106 107 108 109 110 106 2PY 0.38715 107 2PZ -0.00766 0.39518 108 3S -0.03120 -0.06118 0.31894 109 3PX -0.00246 -0.00429 0.01386 0.08519 110 3PY 0.18763 0.00647 -0.01851 0.00154 0.09382 111 3PZ 0.01220 0.19218 -0.03877 -0.00350 0.01122 112 4XX 0.01324 -0.00065 -0.00168 -0.00747 0.00570 113 4YY 0.00277 0.00213 -0.00306 0.00391 0.00141 114 4ZZ -0.01701 0.00174 -0.00084 0.00191 -0.00759 115 4XY 0.00868 0.00010 -0.00313 0.00614 0.00425 116 4XZ -0.00017 0.00660 0.00094 0.00028 0.00036 117 4YZ 0.00111 -0.01897 -0.00085 0.00037 0.00039 118 14 H 1S 0.00516 -0.01159 0.02432 0.00058 0.00750 119 2S 0.00353 -0.03041 0.04391 0.01145 0.00760 120 15 H 1S 0.00205 -0.00870 0.02432 0.01417 -0.00323 121 2S 0.00503 -0.03181 0.04391 0.02420 -0.00246 122 16 H 1S -0.04038 0.00049 -0.01114 -0.00107 -0.02385 123 2S -0.07376 0.00412 -0.00442 -0.00094 -0.03580 124 17 H 1S -0.01905 -0.01937 -0.01116 -0.01041 -0.01649 125 2S -0.03201 -0.03473 -0.00444 -0.02067 -0.02024 126 18 H 1S -0.14827 0.21524 0.07948 0.01545 -0.06585 127 2S -0.12625 0.19819 -0.00397 0.01130 -0.05402 128 19 H 1S 0.08631 -0.00317 0.07948 -0.11408 0.03632 129 2S 0.08274 0.00361 -0.00398 -0.10089 0.03447 111 112 113 114 115 111 3PZ 0.09823 112 4XX 0.00065 0.00163 113 4YY 0.00062 -0.00028 0.00081 114 4ZZ 0.00047 -0.00074 -0.00002 0.00135 115 4XY 0.00009 -0.00026 0.00037 -0.00012 0.00092 116 4XZ 0.00219 -0.00019 0.00018 -0.00005 0.00007 117 4YZ -0.00942 0.00008 0.00008 -0.00023 -0.00005 118 14 H 1S -0.01274 -0.00139 0.00159 -0.00146 0.00000 119 2S -0.02619 -0.00339 0.00224 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0.00004 -0.00021 0.00109 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00102 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 C 1S -0.00009 -0.00002 -0.00003 0.00000 -0.00007 104 2S 0.00079 0.00041 0.00056 -0.00023 0.00140 105 2PX 0.00149 -0.00053 0.00139 -0.00031 0.00071 106 2PY 0.00113 0.00106 -0.00071 -0.00028 0.00100 107 2PZ -0.00346 0.00007 0.00009 0.00002 0.00015 108 3S 0.00212 0.00095 0.00120 -0.00117 0.00082 109 3PX 0.00168 -0.00051 0.00114 -0.00072 0.00003 110 3PY 0.00119 0.00105 -0.00073 -0.00066 0.00009 111 3PZ -0.00722 0.00009 0.00011 -0.00009 0.00003 112 4XX -0.00003 0.00004 -0.00018 0.00002 0.00002 113 4YY 0.00004 -0.00003 0.00003 -0.00002 -0.00004 114 4ZZ -0.00003 -0.00002 0.00003 0.00001 -0.00002 115 4XY 0.00004 -0.00002 0.00000 -0.00001 0.00004 116 4XZ 0.00023 -0.00001 0.00001 0.00000 0.00000 117 4YZ 0.00044 -0.00002 0.00001 0.00000 -0.00001 118 14 H 1S -0.00140 0.00001 0.00001 -0.00001 0.00001 119 2S -0.00404 0.00023 0.00027 -0.00043 0.00006 120 15 H 1S -0.00339 0.00000 0.00000 0.00006 0.00000 121 2S -0.01192 0.00007 -0.00022 0.00044 0.00000 122 16 H 1S 0.00071 -0.00077 0.00499 -0.00096 0.00206 123 2S 0.00068 -0.00147 0.00504 -0.00239 0.00042 124 17 H 1S 0.03049 0.00118 -0.00091 0.00101 0.00002 125 2S 0.03089 0.00168 -0.00258 0.00167 0.00001 126 18 H 1S -0.00161 -0.00001 0.00003 0.00000 0.00000 127 2S -0.00498 -0.00030 0.00034 0.00014 -0.00011 128 19 H 1S -0.00022 0.00006 -0.00001 0.00000 0.00001 129 2S -0.00049 0.00053 -0.00043 0.00017 -0.00001 101 102 103 104 105 101 4XZ 0.00135 102 4YZ 0.00000 0.00066 103 13 C 1S 0.00000 0.00000 2.05180 104 2S 0.00006 0.00007 -0.01213 0.30923 105 2PX 0.00003 0.00015 0.00000 0.00000 0.39740 106 2PY 0.00014 0.00005 0.00000 0.00000 0.00000 107 2PZ 0.00047 0.00042 0.00000 0.00000 0.00000 108 3S 0.00001 0.00006 -0.03527 0.23651 0.00000 109 3PX 0.00000 0.00006 0.00000 0.00000 0.10289 110 3PY 0.00005 0.00001 0.00000 0.00000 0.00000 111 3PZ 0.00040 0.00023 0.00000 0.00000 0.00000 112 4XX 0.00000 -0.00002 -0.00142 -0.00012 0.00000 113 4YY 0.00001 0.00001 -0.00123 -0.00386 0.00000 114 4ZZ 0.00000 0.00000 -0.00136 -0.00161 0.00000 115 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00004 0.00000 0.00000 0.00000 117 4YZ -0.00006 -0.00001 0.00000 0.00000 0.00000 118 14 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 119 2S 0.00015 -0.00004 -0.00001 0.00032 0.00053 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00003 -0.00001 -0.00001 0.00032 0.00026 122 16 H 1S 0.00004 0.00015 0.00000 -0.00009 -0.00001 123 2S 0.00000 0.00003 0.00007 -0.00136 -0.00011 124 17 H 1S 0.00420 0.00002 0.00000 -0.00009 -0.00026 125 2S 0.00086 0.00001 0.00007 -0.00136 -0.00445 126 18 H 1S 0.00001 0.00002 -0.00172 0.02828 0.00253 127 2S 0.00007 0.00009 -0.00062 0.01094 0.00164 128 19 H 1S 0.00000 0.00000 -0.00172 0.02828 0.08719 129 2S -0.00001 -0.00001 -0.00062 0.01094 0.05650 106 107 108 109 110 106 2PY 0.38715 107 2PZ 0.00000 0.39518 108 3S 0.00000 0.00000 0.31894 109 3PX 0.00000 0.00000 0.00000 0.08519 110 3PY 0.10691 0.00000 0.00000 0.00000 0.09382 111 3PZ 0.00000 0.10950 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00106 0.00000 0.00000 113 4YY 0.00000 0.00000 -0.00193 0.00000 0.00000 114 4ZZ 0.00000 0.00000 -0.00053 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00023 0.00002 0.00001 119 2S 0.00000 0.00037 0.00327 0.00163 0.00004 120 15 H 1S 0.00000 0.00000 0.00023 0.00022 -0.00004 121 2S 0.00004 0.00060 0.00327 0.00180 -0.00015 122 16 H 1S -0.00040 0.00000 -0.00065 -0.00005 -0.00369 123 2S -0.00670 -0.00006 -0.00100 -0.00010 -0.01312 124 17 H 1S -0.00011 -0.00005 -0.00065 -0.00139 -0.00141 125 2S -0.00161 -0.00081 -0.00101 -0.00651 -0.00411 126 18 H 1S 0.03022 0.06420 0.02977 0.00119 0.01890 127 2S 0.01871 0.04298 -0.00279 0.00099 0.01759 128 19 H 1S 0.00977 -0.00001 0.02977 0.05581 0.00579 129 2S 0.00681 0.00001 -0.00279 0.05598 0.00624 111 112 113 114 115 111 3PZ 0.09823 112 4XX 0.00000 0.00163 113 4YY 0.00000 -0.00009 0.00081 114 4ZZ 0.00000 -0.00025 -0.00001 0.00135 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00092 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00023 0.00000 0.00000 0.00000 0.00000 119 2S 0.00231 -0.00007 0.00002 -0.00001 0.00000 120 15 H 1S 0.00008 0.00000 0.00000 0.00000 0.00000 121 2S 0.00233 -0.00002 0.00002 -0.00004 0.00000 122 16 H 1S 0.00026 -0.00001 0.00006 0.00000 0.00000 123 2S 0.00047 -0.00043 0.00049 0.00022 -0.00004 124 17 H 1S -0.00069 0.00004 -0.00001 0.00000 0.00001 125 2S -0.00213 0.00047 -0.00023 -0.00003 -0.00006 126 18 H 1S 0.04153 -0.00088 -0.00019 0.00276 0.00012 127 2S 0.04369 -0.00247 0.00003 0.00339 0.00001 128 19 H 1S 0.00002 0.00589 -0.00089 -0.00092 0.00144 129 2S 0.00005 0.00575 -0.00166 -0.00263 0.00029 116 117 118 119 120 116 4XZ 0.00057 117 4YZ 0.00000 0.00135 118 14 H 1S 0.00000 0.00000 0.21486 119 2S -0.00004 0.00000 0.11330 0.15832 120 15 H 1S 0.00000 0.00000 -0.00049 -0.00729 0.21486 121 2S -0.00002 -0.00003 -0.00729 -0.02092 0.11329 122 16 H 1S 0.00000 0.00000 0.00000 0.00028 -0.00002 123 2S 0.00000 0.00002 0.00029 0.00295 -0.00113 124 17 H 1S 0.00001 0.00001 -0.00002 -0.00113 0.00000 125 2S 0.00003 0.00007 -0.00113 -0.00604 0.00029 126 18 H 1S 0.00022 0.00349 0.00000 -0.00002 0.00000 127 2S 0.00005 0.00075 -0.00002 -0.00029 -0.00001 128 19 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 129 2S 0.00000 0.00000 -0.00001 -0.00045 -0.00002 121 122 123 124 125 121 2S 0.15832 122 16 H 1S -0.00113 0.21499 123 2S -0.00604 0.11241 0.15154 124 17 H 1S 0.00028 -0.00049 -0.00735 0.21499 125 2S 0.00296 -0.00735 -0.02136 0.11242 0.15154 126 18 H 1S -0.00001 0.00000 0.00029 -0.00002 -0.00113 127 2S -0.00045 0.00028 0.00295 -0.00113 -0.00604 128 19 H 1S -0.00002 -0.00002 -0.00113 0.00000 0.00029 129 2S -0.00029 -0.00113 -0.00604 0.00028 0.00296 126 127 128 129 126 18 H 1S 0.21486 127 2S 0.11329 0.15831 128 19 H 1S -0.00049 -0.00729 0.21486 129 2S -0.00729 -0.02092 0.11329 0.15832 Gross orbital populations: 1 1 1 C 1S 1.99272 2 2S 0.68971 3 2PX 0.67571 4 2PY 0.69112 5 2PZ 0.68024 6 3S 0.54015 7 3PX 0.20691 8 3PY 0.17033 9 3PZ 0.19619 10 4XX -0.00708 11 4YY 0.00381 12 4ZZ -0.00324 13 4XY 0.01091 14 4XZ 0.00929 15 4YZ 0.00977 16 2 C 1S 1.99215 17 2S 0.68375 18 2PX 0.70723 19 2PY 0.68072 20 2PZ 0.70304 21 3S 0.59859 22 3PX 0.30808 23 3PY 0.28249 24 3PZ 0.31323 25 4XX 0.00763 26 4YY -0.00412 27 4ZZ 0.00287 28 4XY 0.00583 29 4XZ 0.00679 30 4YZ 0.00869 31 3 C 1S 1.99208 32 2S 0.68087 33 2PX 0.69507 34 2PY 0.69469 35 2PZ 0.70360 36 3S 0.59743 37 3PX 0.30446 38 3PY 0.27625 39 3PZ 0.30578 40 4XX -0.00287 41 4YY 0.00152 42 4ZZ 0.00301 43 4XY 0.01038 44 4XZ 0.00820 45 4YZ 0.00688 46 4 C 1S 1.99215 47 2S 0.68374 48 2PX 0.70633 49 2PY 0.68283 50 2PZ 0.70183 51 3S 0.59864 52 3PX 0.30476 53 3PY 0.29028 54 3PZ 0.30878 55 4XX 0.00782 56 4YY -0.00402 57 4ZZ 0.00311 58 4XY 0.00572 59 4XZ 0.00654 60 4YZ 0.00851 61 5 H 1S 0.53056 62 2S 0.33640 63 6 H 1S 0.53143 64 2S 0.33235 65 7 H 1S 0.53056 66 2S 0.33640 67 8 H 1S 0.53056 68 2S 0.33640 69 9 H 1S 0.53142 70 2S 0.33234 71 10 H 1S 0.53056 72 2S 0.33639 73 11 C 1S 1.99215 74 2S 0.68375 75 2PX 0.70728 76 2PY 0.68677 77 2PZ 0.69694 78 3S 0.59859 79 3PX 0.30826 80 3PY 0.30380 81 3PZ 0.29174 82 4XX 0.00763 83 4YY -0.00621 84 4ZZ 0.00342 85 4XY 0.00798 86 4XZ 0.00462 87 4YZ 0.01023 88 12 C 1S 1.99208 89 2S 0.68087 90 2PX 0.69520 91 2PY 0.70788 92 2PZ 0.69028 93 3S 0.59746 94 3PX 0.30461 95 3PY 0.29095 96 3PZ 0.29096 97 4XX -0.00283 98 4YY 0.00773 99 4ZZ -0.00203 100 4XY 0.00845 101 4XZ 0.01014 102 4YZ 0.00567 103 13 C 1S 1.99215 104 2S 0.68375 105 2PX 0.70637 106 2PY 0.68597 107 2PZ 0.69865 108 3S 0.59860 109 3PX 0.30491 110 3PY 0.30087 111 3PZ 0.29805 112 4XX 0.00782 113 4YY -0.00617 114 4ZZ 0.00325 115 4XY 0.00764 116 4XZ 0.00461 117 4YZ 0.01053 118 14 H 1S 0.53056 119 2S 0.33640 120 15 H 1S 0.53056 121 2S 0.33640 122 16 H 1S 0.53142 123 2S 0.33234 124 17 H 1S 0.53142 125 2S 0.33234 126 18 H 1S 0.53056 127 2S 0.33639 128 19 H 1S 0.53056 129 2S 0.33640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.781844 0.386641 -0.124930 0.386634 -0.028806 0.004579 2 C 0.386641 5.133456 0.355826 -0.176304 0.355288 -0.026239 3 C -0.124930 0.355826 5.052685 0.355814 -0.027219 0.366895 4 C 0.386634 -0.176304 0.355814 5.133536 0.008864 -0.026237 5 H -0.028806 0.355288 -0.027219 0.008864 0.599764 -0.008320 6 H 0.004579 -0.026239 0.366895 -0.026237 -0.008320 0.591386 7 H -0.028801 0.008864 -0.027221 0.355298 -0.000321 -0.008319 8 H -0.028803 0.355291 -0.027213 0.008865 -0.035989 0.003526 9 H 0.004578 -0.026237 0.366891 -0.026238 0.003526 -0.036553 10 H -0.028796 0.008862 -0.027220 0.355282 -0.000472 0.003526 11 C 0.386677 -0.036442 0.006834 -0.036447 0.004415 -0.000282 12 C -0.124922 0.006834 -0.000374 0.006835 -0.000070 0.000014 13 C 0.386684 -0.036430 0.006834 -0.036441 -0.010392 -0.000187 14 H -0.028804 0.004415 -0.000070 -0.010394 -0.000157 0.000008 15 H -0.028799 -0.010396 -0.000069 0.004415 0.000137 0.000008 16 H 0.004579 -0.000187 0.000014 -0.000282 -0.000017 0.000000 17 H 0.004577 -0.000282 0.000014 -0.000187 0.000008 0.000000 18 H -0.028800 0.004415 -0.000070 -0.010396 0.000137 -0.000017 19 H -0.028800 -0.010395 -0.000069 0.004416 0.006585 -0.000017 7 8 9 10 11 12 1 C -0.028801 -0.028803 0.004578 -0.028796 0.386677 -0.124922 2 C 0.008864 0.355291 -0.026237 0.008862 -0.036442 0.006834 3 C -0.027221 -0.027213 0.366891 -0.027220 0.006834 -0.000374 4 C 0.355298 0.008865 -0.026238 0.355282 -0.036447 0.006835 5 H -0.000321 -0.035989 0.003526 -0.000472 0.004415 -0.000070 6 H -0.008319 0.003526 -0.036553 0.003526 -0.000282 0.000014 7 H 0.599739 -0.000472 0.003526 -0.035984 0.004415 -0.000069 8 H -0.000472 0.599753 -0.008318 -0.000321 -0.010395 -0.000070 9 H 0.003526 -0.008318 0.591384 -0.008318 -0.000187 0.000014 10 H -0.035984 -0.000321 -0.008318 0.599747 -0.010393 -0.000070 11 C 0.004415 -0.010395 -0.000187 -0.010393 5.133444 0.355816 12 C -0.000069 -0.000070 0.000014 -0.000070 0.355816 5.052748 13 C -0.010392 0.004415 -0.000282 0.004415 -0.176317 0.355806 14 H 0.000137 0.000137 -0.000017 0.006585 0.355286 -0.027217 15 H -0.000157 0.006586 -0.000017 0.000137 0.355279 -0.027219 16 H 0.000008 -0.000017 0.000000 0.000008 -0.026239 0.366893 17 H -0.000017 0.000008 0.000000 -0.000017 -0.026237 0.366898 18 H 0.006585 -0.000157 0.000008 0.000137 0.008866 -0.027219 19 H 0.000137 0.000137 0.000008 -0.000157 0.008863 -0.027218 13 14 15 16 17 18 1 C 0.386684 -0.028804 -0.028799 0.004579 0.004577 -0.028800 2 C -0.036430 0.004415 -0.010396 -0.000187 -0.000282 0.004415 3 C 0.006834 -0.000070 -0.000069 0.000014 0.000014 -0.000070 4 C -0.036441 -0.010394 0.004415 -0.000282 -0.000187 -0.010396 5 H -0.010392 -0.000157 0.000137 -0.000017 0.000008 0.000137 6 H -0.000187 0.000008 0.000008 0.000000 0.000000 -0.000017 7 H -0.010392 0.000137 -0.000157 0.000008 -0.000017 0.006585 8 H 0.004415 0.000137 0.006586 -0.000017 0.000008 -0.000157 9 H -0.000282 -0.000017 -0.000017 0.000000 0.000000 0.000008 10 H 0.004415 0.006585 0.000137 0.000008 -0.000017 0.000137 11 C -0.176317 0.355286 0.355279 -0.026239 -0.026237 0.008866 12 C 0.355806 -0.027217 -0.027219 0.366893 0.366898 -0.027219 13 C 5.133453 0.008865 0.008865 -0.026233 -0.026240 0.355293 14 H 0.008865 0.599767 -0.035991 0.003526 -0.008317 -0.000322 15 H 0.008865 -0.035991 0.599763 -0.008319 0.003527 -0.000472 16 H -0.026233 0.003526 -0.008319 0.591365 -0.036549 0.003526 17 H -0.026240 -0.008317 0.003527 -0.036549 0.591369 -0.008320 18 H 0.355293 -0.000322 -0.000472 0.003526 -0.008320 0.599750 19 H 0.355282 -0.000472 -0.000321 -0.008318 0.003527 -0.035989 19 1 C -0.028800 2 C -0.010395 3 C -0.000069 4 C 0.004416 5 H 0.006585 6 H -0.000017 7 H 0.000137 8 H 0.000137 9 H 0.000008 10 H -0.000157 11 C 0.008863 12 C -0.027218 13 C 0.355282 14 H -0.000472 15 H -0.000321 16 H -0.008318 17 H 0.003527 18 H -0.035989 19 H 0.599760 Mulliken atomic charges: 1 1 C 0.133469 2 C -0.296981 3 C -0.277350 4 C -0.297033 5 H 0.133037 6 H 0.136228 7 H 0.133044 8 H 0.133035 9 H 0.136231 10 H 0.133047 11 C -0.296957 12 C -0.277411 13 C -0.296998 14 H 0.133033 15 H 0.133042 16 H 0.136241 17 H 0.136240 18 H 0.133043 19 H 0.133039 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.133469 2 C -0.030909 3 C -0.004890 4 C -0.030942 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.030882 12 C -0.004929 13 C -0.030916 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.091293 2 C 0.076500 3 C 0.109591 4 C 0.076560 5 H -0.051962 6 H -0.050245 7 H -0.051908 8 H -0.051934 9 H -0.050242 10 H -0.051945 11 C 0.076475 12 C 0.109632 13 C 0.076453 14 H -0.051977 15 H -0.051938 16 H -0.050246 17 H -0.050224 18 H -0.051940 19 H -0.051942 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.091293 2 C -0.027397 3 C 0.009103 4 C -0.027293 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.027440 12 C 0.009163 13 C -0.027429 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 788.1861 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4900 YY= -45.2146 ZZ= -44.7029 XY= -0.2776 XZ= -0.1700 YZ= -0.5017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3125 YY= -0.4121 ZZ= 0.0996 XY= -0.2776 XZ= -0.1700 YZ= -0.5017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0045 YYY= 1.4112 ZZZ= -0.8714 XYY= -1.7543 XXY= -0.6446 XXZ= 1.0603 XZZ= 1.7499 YZZ= -0.7662 YYZ= -0.1880 XYZ= 0.8932 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -230.0765 YYYY= -531.6773 ZZZZ= -318.8067 XXXY= -57.4190 XXXZ= -35.1873 YYYX= -56.9887 YYYZ= -104.3980 ZZZX= -33.7426 ZZZY= -104.2452 XXYY= -128.0486 XXZZ= -94.7496 YYZZ= -141.8171 XXYZ= -32.6241 YYXZ= -12.8550 ZZXY= -19.1298 N-N= 3.108572836727D+02 E-N=-1.254880384921D+03 KE= 2.711906495774D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.18185 15.89106 2 (A)--O -10.17344 15.88458 3 (A)--O -10.17343 15.88458 4 (A)--O -10.17134 15.88547 5 (A)--O -10.17133 15.88576 6 (A)--O -10.17133 15.88482 7 (A)--O -10.17132 15.88500 8 (A)--O -0.84757 1.31666 9 (A)--O -0.78508 1.35144 10 (A)--O -0.65184 1.34053 11 (A)--O -0.65184 1.34053 12 (A)--O -0.63594 1.40164 13 (A)--O -0.56435 1.36136 14 (A)--O -0.50527 1.21959 15 (A)--O -0.47235 1.05252 16 (A)--O -0.46121 0.88896 17 (A)--O -0.46120 0.88897 18 (A)--O -0.39679 0.93465 19 (A)--O -0.38405 1.29866 20 (A)--O -0.36216 1.06365 21 (A)--O -0.35935 1.10731 22 (A)--O -0.35935 1.10731 23 (A)--O -0.31312 1.23870 24 (A)--O -0.31312 1.23871 25 (A)--O -0.28230 1.35587 26 (A)--O -0.28230 1.35587 27 (A)--O -0.26413 1.53113 28 (A)--V 0.09106 0.90955 29 (A)--V 0.09587 0.94557 30 (A)--V 0.09588 0.94556 31 (A)--V 0.09801 0.96857 32 (A)--V 0.14571 1.29151 33 (A)--V 0.15128 1.26126 34 (A)--V 0.15128 1.26130 35 (A)--V 0.17029 0.92510 36 (A)--V 0.19104 1.31459 37 (A)--V 0.19444 1.41480 38 (A)--V 0.19666 1.17552 39 (A)--V 0.19666 1.17554 40 (A)--V 0.21182 1.30037 41 (A)--V 0.23535 1.06835 42 (A)--V 0.24085 1.27465 43 (A)--V 0.24085 1.27466 44 (A)--V 0.31643 1.53746 45 (A)--V 0.31643 1.53750 46 (A)--V 0.37017 1.86827 47 (A)--V 0.38099 1.30633 48 (A)--V 0.49032 1.68560 49 (A)--V 0.49032 1.68562 50 (A)--V 0.53398 1.81867 51 (A)--V 0.57213 2.52059 52 (A)--V 0.57412 1.90172 53 (A)--V 0.57413 1.90160 54 (A)--V 0.58694 1.90312 55 (A)--V 0.60048 1.84632 56 (A)--V 0.60049 1.84616 57 (A)--V 0.65274 2.60362 58 (A)--V 0.67967 1.67065 59 (A)--V 0.68394 2.51391 60 (A)--V 0.69632 2.28970 61 (A)--V 0.69633 2.28967 62 (A)--V 0.71139 2.58223 63 (A)--V 0.77442 2.20524 64 (A)--V 0.80745 2.48418 65 (A)--V 0.81724 1.84755 66 (A)--V 0.82444 2.64807 67 (A)--V 0.82444 2.64811 68 (A)--V 0.85861 2.69751 69 (A)--V 0.86611 2.66832 70 (A)--V 0.86611 2.66830 71 (A)--V 0.88820 2.54686 72 (A)--V 0.88821 2.54682 73 (A)--V 0.89437 2.63437 74 (A)--V 0.94148 2.56676 75 (A)--V 0.96004 2.63687 76 (A)--V 0.96233 2.46295 77 (A)--V 0.96892 2.64316 78 (A)--V 0.96892 2.64315 79 (A)--V 0.98933 2.73261 80 (A)--V 1.12657 2.05460 81 (A)--V 1.24064 2.46111 82 (A)--V 1.31678 2.40466 83 (A)--V 1.35807 2.32780 84 (A)--V 1.35809 2.32784 85 (A)--V 1.36648 2.31296 86 (A)--V 1.57261 2.70215 87 (A)--V 1.57262 2.70213 88 (A)--V 1.59597 2.70471 89 (A)--V 1.69843 2.82016 90 (A)--V 1.70502 3.11667 91 (A)--V 1.70503 3.11667 92 (A)--V 1.79515 2.95511 93 (A)--V 1.89740 3.08594 94 (A)--V 1.89740 3.08593 95 (A)--V 1.91177 3.09040 96 (A)--V 1.96774 3.40935 97 (A)--V 1.97152 3.33961 98 (A)--V 1.97152 3.33961 99 (A)--V 1.99455 3.29813 100 (A)--V 2.03002 3.39290 101 (A)--V 2.03345 3.49832 102 (A)--V 2.03634 3.23175 103 (A)--V 2.09991 3.42624 104 (A)--V 2.09991 3.42625 105 (A)--V 2.18651 3.40850 106 (A)--V 2.18652 3.40850 107 (A)--V 2.21622 3.49566 108 (A)--V 2.23993 3.70796 109 (A)--V 2.28165 3.64779 110 (A)--V 2.31355 3.67366 111 (A)--V 2.34799 3.82237 112 (A)--V 2.41051 3.69900 113 (A)--V 2.47517 4.06579 114 (A)--V 2.49257 3.97542 115 (A)--V 2.49258 3.97541 116 (A)--V 2.56244 4.02871 117 (A)--V 2.66124 4.24876 118 (A)--V 2.66125 4.24876 119 (A)--V 2.66768 4.12037 120 (A)--V 2.76665 4.23084 121 (A)--V 2.90669 4.44081 122 (A)--V 2.90669 4.44082 123 (A)--V 4.04329 10.06535 124 (A)--V 4.19348 10.18956 125 (A)--V 4.34766 10.27408 126 (A)--V 4.34767 10.27407 127 (A)--V 4.37701 10.32019 128 (A)--V 4.66295 10.77126 129 (A)--V 4.92610 11.22886 Total kinetic energy from orbitals= 2.711906495774D+02 Exact polarizability: 65.285 2.399 71.550 1.470 4.334 67.126 Approx polarizability: 91.620 -0.301 90.836 -0.184 -0.543 91.390 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066484 -0.000028985 0.000061387 2 6 0.000027976 -0.000038974 0.000280719 3 6 -0.000113068 0.000034936 -0.000071045 4 6 0.000182096 0.000000834 0.000028052 5 1 0.000000699 -0.000021591 -0.000066873 6 1 -0.000044802 0.000026253 -0.000061082 7 1 -0.000008082 -0.000038475 0.000008248 8 1 0.000015124 0.000037604 -0.000066854 9 1 -0.000057579 -0.000036812 -0.000052247 10 1 -0.000025550 0.000013515 0.000005140 11 6 -0.000114417 -0.000242081 -0.000145629 12 6 0.000071951 0.000024800 0.000054487 13 6 -0.000150310 0.000204051 -0.000141092 14 1 0.000005364 0.000050225 0.000033381 15 1 0.000000094 0.000081632 0.000015016 16 1 0.000032270 -0.000007085 0.000084690 17 1 0.000072451 -0.000011642 0.000031614 18 1 0.000008603 -0.000039209 0.000017814 19 1 0.000030694 -0.000008994 -0.000015727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280719 RMS 0.000082152 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000066( 1) -0.000029( 20) 0.000061( 39) 2 C 0.000028( 2) -0.000039( 21) 0.000281( 40) 3 C -0.000113( 3) 0.000035( 22) -0.000071( 41) 4 C 0.000182( 4) 0.000001( 23) 0.000028( 42) 5 H 0.000001( 5) -0.000022( 24) -0.000067( 43) 6 H -0.000045( 6) 0.000026( 25) -0.000061( 44) 7 H -0.000008( 7) -0.000038( 26) 0.000008( 45) 8 H 0.000015( 8) 0.000038( 27) -0.000067( 46) 9 H -0.000058( 9) -0.000037( 28) -0.000052( 47) 10 H -0.000026( 10) 0.000014( 29) 0.000005( 48) 11 C -0.000114( 11) -0.000242( 30) -0.000146( 49) 12 C 0.000072( 12) 0.000025( 31) 0.000054( 50) 13 C -0.000150( 13) 0.000204( 32) -0.000141( 51) 14 H 0.000005( 14) 0.000050( 33) 0.000033( 52) 15 H 0.000000( 15) 0.000082( 34) 0.000015( 53) 16 H 0.000032( 16) -0.000007( 35) 0.000085( 54) 17 H 0.000072( 17) -0.000012( 36) 0.000032( 55) 18 H 0.000009( 18) -0.000039( 37) 0.000018( 56) 19 H 0.000031( 19) -0.000009( 38) -0.000016( 57) ------------------------------------------------------------------------ Internal Forces: Max 0.000280719 RMS 0.000082152 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. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 310.8572836727 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 129 RedAO= T NBF= 129 NBsUse= 129 1.00D-06 NBFU= 129 The nuclear repulsion energy is now 310.8572836727 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) = -273.914248899 A.U. after 8 cycles Convg = 0.6013D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 129 NOA= 27 NOB= 27 NVA= 102 NVB= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 67.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18186 -10.17493 -10.17356 -10.17210 -10.17190 Alpha occ. eigenvalues -- -10.17065 -10.16911 -0.84760 -0.78509 -0.65262 Alpha occ. eigenvalues -- -0.65111 -0.63597 -0.56435 -0.50528 -0.47239 Alpha occ. eigenvalues -- -0.46215 -0.46030 -0.39682 -0.38407 -0.36224 Alpha occ. eigenvalues -- -0.35980 -0.35886 -0.31335 -0.31287 -0.28252 Alpha occ. eigenvalues -- -0.28205 -0.26412 Alpha virt. eigenvalues -- 0.09037 0.09506 0.09655 0.09849 0.14569 Alpha virt. eigenvalues -- 0.15024 0.15209 0.17047 0.19070 0.19407 Alpha virt. eigenvalues -- 0.19663 0.19735 0.21184 0.23490 0.24067 Alpha virt. eigenvalues -- 0.24168 0.31646 0.31650 0.37011 0.38103 Alpha virt. eigenvalues -- 0.49009 0.49049 0.53391 0.57168 0.57366 Alpha virt. eigenvalues -- 0.57506 0.58696 0.60035 0.60059 0.65274 Alpha virt. eigenvalues -- 0.67967 0.68392 0.69576 0.69688 0.71144 Alpha virt. eigenvalues -- 0.77442 0.80745 0.81724 0.82408 0.82465 Alpha virt. eigenvalues -- 0.85856 0.86487 0.86731 0.88741 0.88879 Alpha virt. eigenvalues -- 0.89470 0.94136 0.95919 0.96315 0.96827 Alpha virt. eigenvalues -- 0.96946 0.98968 1.12657 1.24064 1.31677 Alpha virt. eigenvalues -- 1.35753 1.35863 1.36648 1.57203 1.57318 Alpha virt. eigenvalues -- 1.59596 1.69842 1.70442 1.70561 1.79515 Alpha virt. eigenvalues -- 1.89698 1.89779 1.91175 1.96771 1.97129 Alpha virt. eigenvalues -- 1.97174 1.99454 2.02983 2.03364 2.03633 Alpha virt. eigenvalues -- 2.09979 2.10002 2.18615 2.18687 2.21621 Alpha virt. eigenvalues -- 2.23993 2.28164 2.31355 2.34798 2.41050 Alpha virt. eigenvalues -- 2.47516 2.49247 2.49267 2.56243 2.66113 Alpha virt. eigenvalues -- 2.66136 2.66767 2.76664 2.90622 2.90716 Alpha virt. eigenvalues -- 4.04327 4.19347 4.34689 4.34843 4.37701 Alpha virt. eigenvalues -- 4.66295 4.92610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.782077 0.388649 -0.124885 0.385108 -0.028895 0.004423 2 C 0.388649 5.125290 0.356676 -0.176022 0.358565 -0.025639 3 C -0.124885 0.356676 5.050803 0.355152 -0.026943 0.368632 4 C 0.385108 -0.176022 0.355152 5.140651 0.008705 -0.026053 5 H -0.028895 0.358565 -0.026943 0.008705 0.586061 -0.008073 6 H 0.004423 -0.025639 0.368632 -0.026053 -0.008073 0.581508 7 H -0.028010 0.008563 -0.026434 0.354526 -0.000312 -0.008217 8 H -0.029781 0.356371 -0.027851 0.009121 -0.035012 0.003465 9 H 0.004707 -0.026533 0.366510 -0.026949 0.003467 -0.036123 10 H -0.028869 0.008979 -0.027340 0.352049 -0.000470 0.003549 11 C 0.384427 -0.036451 0.006964 -0.036687 0.004354 -0.000281 12 C -0.124906 0.006707 -0.000374 0.006938 -0.000065 0.000013 13 C 0.388100 -0.036174 0.006733 -0.036450 -0.010042 -0.000178 14 H -0.028691 0.004477 -0.000074 -0.010761 -0.000157 0.000008 15 H -0.027820 -0.010208 -0.000083 0.004474 0.000132 0.000008 16 H 0.004450 -0.000181 0.000013 -0.000281 -0.000016 0.000000 17 H 0.004736 -0.000283 0.000014 -0.000195 0.000008 0.000000 18 H -0.029596 0.004338 -0.000059 -0.010499 0.000137 -0.000017 19 H -0.028706 -0.009960 -0.000068 0.004336 0.006335 -0.000017 7 8 9 10 11 12 1 C -0.028010 -0.029781 0.004707 -0.028869 0.384427 -0.124906 2 C 0.008563 0.356371 -0.026533 0.008979 -0.036451 0.006707 3 C -0.026434 -0.027851 0.366510 -0.027340 0.006964 -0.000374 4 C 0.354526 0.009121 -0.026949 0.352049 -0.036687 0.006938 5 H -0.000312 -0.035012 0.003467 -0.000470 0.004354 -0.000065 6 H -0.008217 0.003465 -0.036123 0.003549 -0.000281 0.000013 7 H 0.599257 -0.000470 0.003551 -0.036882 0.004493 -0.000080 8 H -0.000470 0.599408 -0.008345 -0.000332 -0.010581 -0.000056 9 H 0.003551 -0.008345 0.595291 -0.008494 -0.000192 0.000014 10 H -0.036882 -0.000332 -0.008494 0.612959 -0.010845 -0.000071 11 C 0.004493 -0.010581 -0.000192 -0.010845 5.142125 0.354885 12 C -0.000080 -0.000056 0.000014 -0.000071 0.354885 5.054922 13 C -0.010290 0.004357 -0.000283 0.004497 -0.176543 0.356277 14 H 0.000137 0.000142 -0.000018 0.006847 0.351731 -0.027487 15 H -0.000157 0.006587 -0.000018 0.000141 0.354208 -0.026580 16 H 0.000008 -0.000016 0.000000 0.000008 -0.025947 0.367266 17 H -0.000017 0.000008 0.000000 -0.000017 -0.026841 0.365035 18 H 0.006585 -0.000156 0.000008 0.000139 0.009167 -0.028004 19 H 0.000136 0.000133 0.000008 -0.000157 0.008748 -0.027087 13 14 15 16 17 18 1 C 0.388100 -0.028691 -0.027820 0.004450 0.004736 -0.029596 2 C -0.036174 0.004477 -0.010208 -0.000181 -0.000283 0.004338 3 C 0.006733 -0.000074 -0.000083 0.000013 0.000014 -0.000059 4 C -0.036450 -0.010761 0.004474 -0.000281 -0.000195 -0.010499 5 H -0.010042 -0.000157 0.000132 -0.000016 0.000008 0.000137 6 H -0.000178 0.000008 0.000008 0.000000 0.000000 -0.000017 7 H -0.010290 0.000137 -0.000157 0.000008 -0.000017 0.006585 8 H 0.004357 0.000142 0.006587 -0.000016 0.000008 -0.000156 9 H -0.000283 -0.000018 -0.000018 0.000000 0.000000 0.000008 10 H 0.004497 0.006847 0.000141 0.000008 -0.000017 0.000139 11 C -0.176543 0.351731 0.354208 -0.025947 -0.026841 0.009167 12 C 0.356277 -0.027487 -0.026580 0.367266 0.365035 -0.028004 13 C 5.126798 0.009028 0.008609 -0.025523 -0.026428 0.356064 14 H 0.009028 0.613817 -0.036976 0.003586 -0.008571 -0.000331 15 H 0.008609 -0.036976 0.600058 -0.008291 0.003589 -0.000473 16 H -0.025523 0.003586 -0.008291 0.587451 -0.036979 0.003502 17 H -0.026428 -0.008571 0.003589 -0.036979 0.601431 -0.008424 18 H 0.356064 -0.000331 -0.000473 0.003502 -0.008424 0.600251 19 H 0.358271 -0.000473 -0.000311 -0.008145 0.003504 -0.035102 19 1 C -0.028706 2 C -0.009960 3 C -0.000068 4 C 0.004336 5 H 0.006335 6 H -0.000017 7 H 0.000136 8 H 0.000133 9 H 0.000008 10 H -0.000157 11 C 0.008748 12 C -0.027087 13 C 0.358271 14 H -0.000473 15 H -0.000311 16 H -0.008145 17 H 0.003504 18 H -0.035102 19 H 0.586847 Mulliken atomic charges: 1 1 C 0.133481 2 C -0.297164 3 C -0.277385 4 C -0.297163 5 H 0.142222 6 H 0.142993 7 H 0.133615 8 H 0.133008 9 H 0.133400 10 H 0.124309 11 C -0.296733 12 C -0.277344 13 C -0.296822 14 H 0.123765 15 H 0.133113 16 H 0.139097 17 H 0.129431 18 H 0.132469 19 H 0.141708 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.133481 2 C -0.021934 3 C -0.000992 4 C -0.039238 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.039856 12 C -0.008816 13 C -0.022645 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.091333 2 C 0.076006 3 C 0.109250 4 C 0.077438 5 H -0.044479 6 H -0.044668 7 H -0.052204 8 H -0.051186 9 H -0.051890 10 H -0.059070 11 C 0.076924 12 C 0.110009 13 C 0.075540 14 H -0.059513 15 H -0.052632 16 H -0.048550 17 H -0.055817 18 H -0.051623 19 H -0.044868 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.091333 2 C -0.019659 3 C 0.012692 4 C -0.033836 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.035221 12 C 0.005642 13 C -0.020950 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 788.1882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3136 Y= -0.0115 Z= -0.0069 Tot= 0.3139 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4926 YY= -45.2109 ZZ= -44.7069 XY= -0.2768 XZ= -0.1711 YZ= -0.5039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3108 YY= -0.4074 ZZ= 0.0966 XY= -0.2768 XZ= -0.1711 YZ= -0.5039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4774 YYY= 1.2876 ZZZ= -0.9326 XYY= -2.5187 XXY= -0.8601 XXZ= 0.9290 XZZ= 1.2579 YZZ= -0.8097 YYZ= -0.2307 XYZ= 0.6255 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -230.0994 YYYY= -531.1830 ZZZZ= -318.9505 XXXY= -57.5340 XXXZ= -35.0000 YYYX= -56.6536 YYYZ= -104.3526 ZZZX= -33.9348 ZZZY= -104.4561 XXYY= -128.1948 XXZZ= -94.6142 YYZZ= -141.9943 XXYZ= -32.5553 YYXZ= -12.8952 ZZXY= -19.3256 N-N= 3.108572836727D+02 E-N=-1.254880099806D+03 KE= 2.711906552541D+02 Exact polarizability: 65.286 2.390 71.521 1.485 4.347 67.149 Approx polarizability: 91.630 -0.313 90.814 -0.164 -0.530 91.415 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147908 -0.000095417 -0.000077984 2 6 -0.000338816 -0.000052769 -0.000152985 3 6 -0.000194271 0.000031170 0.000173924 4 6 -0.000189176 -0.000143525 0.000036804 5 1 0.000356217 -0.000061460 -0.000085873 6 1 0.000142972 0.000221097 0.000000042 7 1 -0.000025901 0.000022795 0.000004785 8 1 -0.000028263 -0.000025794 0.000106823 9 1 0.000031565 0.000052299 -0.000050542 10 1 0.000316320 0.000007721 -0.000073550 11 6 0.000037239 0.000272042 -0.000079149 12 6 -0.000221640 -0.000032317 -0.000146834 13 6 -0.000296178 0.000191150 0.000252405 14 1 0.000270715 -0.000166277 -0.000006864 15 1 -0.000115639 0.000001627 0.000015528 16 1 -0.000059891 -0.000109606 -0.000054627 17 1 0.000155502 -0.000049297 0.000156100 18 1 -0.000028115 0.000033221 -0.000047594 19 1 0.000335268 -0.000096660 0.000029593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356217 RMS 0.000150457 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. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 310.8572836727 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 129 RedAO= T NBF= 129 NBsUse= 129 1.00D-06 NBFU= 129 The nuclear repulsion energy is now 310.8572836727 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) = -273.914248901 A.U. after 8 cycles Convg = 0.6012D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 129 NOA= 27 NOB= 27 NVA= 102 NVB= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.55D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 67.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18186 -10.17493 -10.17356 -10.17210 -10.17190 Alpha occ. eigenvalues -- -10.17064 -10.16912 -0.84760 -0.78509 -0.65262 Alpha occ. eigenvalues -- -0.65111 -0.63597 -0.56435 -0.50528 -0.47239 Alpha occ. eigenvalues -- -0.46215 -0.46030 -0.39682 -0.38407 -0.36224 Alpha occ. eigenvalues -- -0.35980 -0.35886 -0.31335 -0.31287 -0.28252 Alpha occ. eigenvalues -- -0.28205 -0.26412 Alpha virt. eigenvalues -- 0.09037 0.09506 0.09654 0.09849 0.14569 Alpha virt. eigenvalues -- 0.15024 0.15209 0.17047 0.19070 0.19407 Alpha virt. eigenvalues -- 0.19663 0.19735 0.21184 0.23490 0.24067 Alpha virt. eigenvalues -- 0.24168 0.31646 0.31649 0.37011 0.38103 Alpha virt. eigenvalues -- 0.49009 0.49049 0.53391 0.57168 0.57365 Alpha virt. eigenvalues -- 0.57506 0.58696 0.60034 0.60059 0.65274 Alpha virt. eigenvalues -- 0.67967 0.68392 0.69577 0.69688 0.71144 Alpha virt. eigenvalues -- 0.77442 0.80745 0.81724 0.82408 0.82465 Alpha virt. eigenvalues -- 0.85856 0.86488 0.86731 0.88742 0.88878 Alpha virt. eigenvalues -- 0.89470 0.94136 0.95919 0.96315 0.96827 Alpha virt. eigenvalues -- 0.96946 0.98968 1.12657 1.24064 1.31677 Alpha virt. eigenvalues -- 1.35751 1.35864 1.36648 1.57204 1.57318 Alpha virt. eigenvalues -- 1.59596 1.69842 1.70442 1.70561 1.79515 Alpha virt. eigenvalues -- 1.89699 1.89778 1.91175 1.96771 1.97129 Alpha virt. eigenvalues -- 1.97174 1.99454 2.02984 2.03364 2.03634 Alpha virt. eigenvalues -- 2.09979 2.10001 2.18616 2.18687 2.21621 Alpha virt. eigenvalues -- 2.23993 2.28164 2.31355 2.34798 2.41050 Alpha virt. eigenvalues -- 2.47516 2.49247 2.49267 2.56243 2.66113 Alpha virt. eigenvalues -- 2.66136 2.66767 2.76664 2.90622 2.90716 Alpha virt. eigenvalues -- 4.04327 4.19347 4.34689 4.34842 4.37701 Alpha virt. eigenvalues -- 4.66295 4.92610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.782075 0.384386 -0.124914 0.388054 -0.028690 0.004737 2 C 0.384386 5.142159 0.354892 -0.176530 0.351730 -0.026842 3 C -0.124914 0.354892 5.054858 0.356285 -0.027486 0.365035 4 C 0.388054 -0.176530 0.356285 5.126861 0.009027 -0.026422 5 H -0.028690 0.351730 -0.027486 0.009027 0.613813 -0.008573 6 H 0.004737 -0.026842 0.365035 -0.026422 -0.008573 0.601429 7 H -0.029598 0.009165 -0.028005 0.356078 -0.000331 -0.008423 8 H -0.027824 0.354211 -0.026575 0.008609 -0.036978 0.003589 9 H 0.004449 -0.025946 0.367261 -0.025529 0.003587 -0.036983 10 H -0.028705 0.008748 -0.027091 0.358273 -0.000473 0.003504 11 C 0.388681 -0.036451 0.006707 -0.036191 0.004477 -0.000283 12 C -0.124877 0.006965 -0.000374 0.006734 -0.000074 0.000014 13 C 0.385164 -0.036670 0.006936 -0.036449 -0.010758 -0.000195 14 H -0.028890 0.004354 -0.000065 -0.010043 -0.000157 0.000008 15 H -0.029777 -0.010584 -0.000056 0.004358 0.000142 0.000008 16 H 0.004710 -0.000193 0.000014 -0.000283 -0.000018 0.000000 17 H 0.004421 -0.000281 0.000013 -0.000178 0.000008 0.000000 18 H -0.028008 0.004493 -0.000081 -0.010293 0.000137 -0.000017 19 H -0.028876 -0.010847 -0.000071 0.004498 0.006847 -0.000017 7 8 9 10 11 12 1 C -0.029598 -0.027824 0.004449 -0.028705 0.388681 -0.124877 2 C 0.009165 0.354211 -0.025946 0.008748 -0.036451 0.006965 3 C -0.028005 -0.026575 0.367261 -0.027091 0.006707 -0.000374 4 C 0.356078 0.008609 -0.025529 0.358273 -0.036191 0.006734 5 H -0.000331 -0.036978 0.003587 -0.000473 0.004477 -0.000074 6 H -0.008423 0.003589 -0.036983 0.003504 -0.000283 0.000014 7 H 0.600204 -0.000473 0.003503 -0.035095 0.004338 -0.000058 8 H -0.000473 0.600086 -0.008291 -0.000311 -0.010208 -0.000083 9 H 0.003503 -0.008291 0.587486 -0.008146 -0.000181 0.000013 10 H -0.035095 -0.000311 -0.008146 0.586834 -0.009958 -0.000068 11 C 0.004338 -0.010208 -0.000181 -0.009958 5.125298 0.356664 12 C -0.000058 -0.000083 0.000013 -0.000068 0.356664 5.050865 13 C -0.010494 0.004474 -0.000281 0.004335 -0.176035 0.355147 14 H 0.000137 0.000132 -0.000016 0.006335 0.358560 -0.026939 15 H -0.000156 0.006588 -0.000016 0.000133 0.356351 -0.027858 16 H 0.000008 -0.000018 0.000000 0.000008 -0.026537 0.366510 17 H -0.000017 0.000008 0.000000 -0.000017 -0.025637 0.368638 18 H 0.006585 -0.000157 0.000008 0.000136 0.008564 -0.026432 19 H 0.000139 0.000141 0.000008 -0.000157 0.008981 -0.027340 13 14 15 16 17 18 1 C 0.385164 -0.028890 -0.029777 0.004710 0.004421 -0.028008 2 C -0.036670 0.004354 -0.010584 -0.000193 -0.000281 0.004493 3 C 0.006936 -0.000065 -0.000056 0.000014 0.000013 -0.000081 4 C -0.036449 -0.010043 0.004358 -0.000283 -0.000178 -0.010293 5 H -0.010758 -0.000157 0.000142 -0.000018 0.000008 0.000137 6 H -0.000195 0.000008 0.000008 0.000000 0.000000 -0.000017 7 H -0.010494 0.000137 -0.000156 0.000008 -0.000017 0.006585 8 H 0.004474 0.000132 0.006588 -0.000018 0.000008 -0.000157 9 H -0.000281 -0.000016 -0.000016 0.000000 0.000000 0.000008 10 H 0.004335 0.006335 0.000133 0.000008 -0.000017 0.000136 11 C -0.176035 0.358560 0.356351 -0.026537 -0.025637 0.008564 12 C 0.355147 -0.026939 -0.027858 0.366510 0.368638 -0.026432 13 C 5.140548 0.008705 0.009121 -0.026944 -0.026054 0.354530 14 H 0.008705 0.586065 -0.035016 0.003466 -0.008071 -0.000312 15 H 0.009121 -0.035016 0.599455 -0.008347 0.003465 -0.000470 16 H -0.026944 0.003466 -0.008347 0.595289 -0.036120 0.003550 17 H -0.026054 -0.008071 0.003465 -0.036120 0.581472 -0.008217 18 H 0.354530 -0.000312 -0.000470 0.003550 -0.008217 0.599231 19 H 0.352051 -0.000470 -0.000332 -0.008494 0.003549 -0.036884 19 1 C -0.028876 2 C -0.010847 3 C -0.000071 4 C 0.004498 5 H 0.006847 6 H -0.000017 7 H 0.000139 8 H 0.000141 9 H 0.000008 10 H -0.000157 11 C 0.008981 12 C -0.027340 13 C 0.352051 14 H -0.000470 15 H -0.000332 16 H -0.008494 17 H 0.003549 18 H -0.036884 19 H 0.612973 Mulliken atomic charges: 1 1 C 0.133482 2 C -0.296757 3 C -0.277283 4 C -0.296858 5 H 0.123769 6 H 0.129432 7 H 0.132495 8 H 0.133081 9 H 0.139075 10 H 0.141714 11 C -0.297140 12 C -0.277445 13 C -0.297128 14 H 0.142219 15 H 0.132991 16 H 0.133398 17 H 0.143018 18 H 0.133637 19 H 0.124301 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.133482 2 C -0.039908 3 C -0.008776 4 C -0.022649 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.021930 12 C -0.001029 13 C -0.039189 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.091334 2 C 0.076984 3 C 0.109980 4 C 0.075668 5 H -0.059502 6 H -0.055840 7 H -0.051572 8 H -0.052647 9 H -0.048561 10 H -0.044876 11 C 0.075951 12 C 0.109278 13 C 0.077306 14 H -0.044494 15 H -0.051212 16 H -0.051896 17 H -0.044625 18 H -0.052216 19 H -0.059058 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.091334 2 C -0.035165 3 C 0.005579 4 C -0.020780 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.019756 12 C 0.012756 13 C -0.033968 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 788.1882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3136 Y= 0.0115 Z= 0.0072 Tot= 0.3139 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4927 YY= -45.2188 ZZ= -44.6990 XY= -0.2782 XZ= -0.1687 YZ= -0.4998 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3108 YY= -0.4153 ZZ= 0.1045 XY= -0.2782 XZ= -0.1687 YZ= -0.4998 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4865 YYY= 1.5367 ZZZ= -0.8112 XYY= -0.9896 XXY= -0.4292 XXZ= 1.1917 XZZ= 2.2416 YZZ= -0.7237 YYZ= -0.1456 XYZ= 1.1608 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -230.1019 YYYY= -532.1787 ZZZZ= -318.6642 XXXY= -57.3052 XXXZ= -35.3752 YYYX= -57.3261 YYYZ= -104.4461 ZZZX= -33.5516 ZZZY= -104.0371 XXYY= -127.9138 XXZZ= -94.8923 YYZZ= -141.6413 XXYZ= -32.6968 YYXZ= -12.8156 ZZXY= -18.9347 N-N= 3.108572836727D+02 E-N=-1.254880100152D+03 KE= 2.711906553961D+02 Exact polarizability: 65.286 2.408 71.572 1.454 4.322 67.099 Approx polarizability: 91.629 -0.288 90.862 -0.205 -0.555 91.367 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141671 -0.000046212 -0.000047743 2 6 0.000036977 -0.000102195 -0.000306877 3 6 0.000179930 0.000203448 -0.000028443 4 6 0.000242762 -0.000214662 -0.000070178 5 1 -0.000265626 0.000098572 0.000153098 6 1 -0.000136958 -0.000127673 0.000125560 7 1 0.000063536 0.000003758 -0.000070244 8 1 0.000074609 0.000010091 0.000039882 9 1 0.000060769 0.000092386 0.000072100 10 1 -0.000329596 0.000030708 0.000082495 11 6 0.000413835 0.000112154 -0.000053657 12 6 0.000154067 -0.000134461 0.000098541 13 6 0.000135927 0.000063555 0.000237120 14 1 -0.000351343 0.000118294 0.000028940 15 1 -0.000013629 -0.000040890 0.000076188 16 1 -0.000031225 0.000018421 -0.000074665 17 1 -0.000125689 -0.000096260 -0.000211592 18 1 0.000060870 -0.000040756 -0.000031701 19 1 -0.000310885 0.000051724 -0.000018825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413835 RMS 0.000148989 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. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 310.8572836727 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 129 RedAO= T NBF= 129 NBsUse= 129 1.00D-06 NBFU= 129 The nuclear repulsion energy is now 310.8572836727 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) = -273.914260112 A.U. after 8 cycles Convg = 0.6904D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 129 NOA= 27 NOB= 27 NVA= 102 NVB= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.17D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 67.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18186 -10.17782 -10.17404 -10.17317 -10.17024 Alpha occ. eigenvalues -- -10.16906 -10.16792 -0.84768 -0.78502 -0.65408 Alpha occ. eigenvalues -- -0.64964 -0.63609 -0.56426 -0.50534 -0.47231 Alpha occ. eigenvalues -- -0.46397 -0.45853 -0.39696 -0.38407 -0.36204 Alpha occ. eigenvalues -- -0.36091 -0.35807 -0.31377 -0.31236 -0.28288 Alpha occ. eigenvalues -- -0.28150 -0.26406 Alpha virt. eigenvalues -- 0.08992 0.09361 0.09801 0.09860 0.14585 Alpha virt. eigenvalues -- 0.14848 0.15398 0.17026 0.18932 0.19539 Alpha virt. eigenvalues -- 0.19625 0.19697 0.21240 0.23531 0.23984 Alpha virt. eigenvalues -- 0.24254 0.31648 0.31654 0.36969 0.38144 Alpha virt. eigenvalues -- 0.48964 0.49083 0.53367 0.57182 0.57222 Alpha virt. eigenvalues -- 0.57636 0.58709 0.60011 0.60084 0.65277 Alpha virt. eigenvalues -- 0.67963 0.68383 0.69473 0.69802 0.71156 Alpha virt. eigenvalues -- 0.77444 0.80746 0.81726 0.82350 0.82514 Alpha virt. eigenvalues -- 0.85844 0.86240 0.86956 0.88638 0.89033 Alpha virt. eigenvalues -- 0.89469 0.94128 0.95632 0.96599 0.96725 Alpha virt. eigenvalues -- 0.97058 0.98966 1.12657 1.24065 1.31676 Alpha virt. eigenvalues -- 1.35644 1.35971 1.36649 1.57091 1.57430 Alpha virt. eigenvalues -- 1.59597 1.69842 1.70325 1.70678 1.79514 Alpha virt. eigenvalues -- 1.89617 1.89854 1.91170 1.96759 1.97087 Alpha virt. eigenvalues -- 1.97219 1.99459 2.02880 2.03474 2.03637 Alpha virt. eigenvalues -- 2.09957 2.10023 2.18548 2.18760 2.21620 Alpha virt. eigenvalues -- 2.23994 2.28163 2.31357 2.34796 2.41052 Alpha virt. eigenvalues -- 2.47516 2.49225 2.49283 2.56246 2.66093 Alpha virt. eigenvalues -- 2.66160 2.66767 2.76666 2.90531 2.90809 Alpha virt. eigenvalues -- 4.04323 4.19348 4.34540 4.34992 4.37702 Alpha virt. eigenvalues -- 4.66295 4.92611 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.782172 0.386152 -0.124854 0.388824 -0.028594 0.004495 2 C 0.386152 5.137450 0.355559 -0.175549 0.354424 -0.026422 3 C -0.124854 0.355559 5.046988 0.356820 -0.026660 0.369233 4 C 0.388824 -0.175549 0.356820 5.125551 0.008680 -0.026095 5 H -0.028594 0.354424 -0.026660 0.008680 0.601830 -0.008226 6 H 0.004495 -0.026422 0.369233 -0.026095 -0.008226 0.580492 7 H -0.029285 0.008791 -0.027068 0.357680 -0.000320 -0.008110 8 H -0.028851 0.353705 -0.026925 0.008806 -0.036602 0.003504 9 H 0.004578 -0.026688 0.368628 -0.026364 0.003504 -0.035295 10 H -0.029545 0.008913 -0.027340 0.357005 -0.000467 0.003438 11 C 0.385054 -0.036571 0.006908 -0.036384 0.004499 -0.000282 12 C -0.124944 0.006884 -0.000374 0.006704 -0.000073 0.000013 13 C 0.386196 -0.036490 0.006839 -0.036299 -0.010537 -0.000181 14 H -0.028051 0.004406 -0.000080 -0.010093 -0.000157 0.000008 15 H -0.028735 -0.010527 -0.000072 0.004409 0.000133 0.000008 16 H 0.004734 -0.000196 0.000014 -0.000282 -0.000016 0.000000 17 H 0.004502 -0.000281 0.000014 -0.000185 0.000008 0.000000 18 H -0.028314 0.004365 -0.000075 -0.010021 0.000141 -0.000018 19 H -0.029008 -0.010447 -0.000068 0.004368 0.006650 -0.000018 7 8 9 10 11 12 1 C -0.029285 -0.028851 0.004578 -0.029545 0.385054 -0.124944 2 C 0.008791 0.353705 -0.026688 0.008913 -0.036571 0.006884 3 C -0.027068 -0.026925 0.368628 -0.027340 0.006908 -0.000374 4 C 0.357680 0.008806 -0.026364 0.357005 -0.036384 0.006704 5 H -0.000320 -0.036602 0.003504 -0.000467 0.004499 -0.000073 6 H -0.008110 0.003504 -0.035295 0.003438 -0.000282 0.000013 7 H 0.591307 -0.000467 0.003439 -0.035121 0.004389 -0.000061 8 H -0.000467 0.605893 -0.008307 -0.000326 -0.010705 -0.000070 9 H 0.003439 -0.008307 0.584562 -0.008191 -0.000185 0.000013 10 H -0.035121 -0.000326 -0.008191 0.595307 -0.010498 -0.000058 11 C 0.004389 -0.010705 -0.000185 -0.010498 5.138218 0.355069 12 C -0.000061 -0.000070 0.000013 -0.000058 0.355069 5.058992 13 C -0.010337 0.004500 -0.000282 0.004390 -0.177080 0.355446 14 H 0.000129 0.000143 -0.000018 0.006526 0.355127 -0.027000 15 H -0.000157 0.006729 -0.000018 0.000144 0.353223 -0.027719 16 H 0.000008 -0.000016 0.000000 0.000008 -0.026491 0.363792 17 H -0.000015 0.000008 0.000000 -0.000015 -0.025783 0.365647 18 H 0.006450 -0.000157 0.000008 0.000130 0.008790 -0.027153 19 H 0.000142 0.000134 0.000008 -0.000157 0.009118 -0.027871 13 14 15 16 17 18 1 C 0.386196 -0.028051 -0.028735 0.004734 0.004502 -0.028314 2 C -0.036490 0.004406 -0.010527 -0.000196 -0.000281 0.004365 3 C 0.006839 -0.000080 -0.000072 0.000014 0.000014 -0.000075 4 C -0.036299 -0.010093 0.004409 -0.000282 -0.000185 -0.010021 5 H -0.010537 -0.000157 0.000133 -0.000016 0.000008 0.000141 6 H -0.000181 0.000008 0.000008 0.000000 0.000000 -0.000018 7 H -0.010337 0.000129 -0.000157 0.000008 -0.000015 0.006450 8 H 0.004500 0.000143 0.006729 -0.000016 0.000008 -0.000157 9 H -0.000282 -0.000018 -0.000018 0.000000 0.000000 0.000008 10 H 0.004390 0.006526 0.000144 0.000008 -0.000015 0.000130 11 C -0.177080 0.355127 0.353223 -0.026491 -0.025783 0.008790 12 C 0.355446 -0.027000 -0.027719 0.363792 0.365647 -0.027153 13 C 5.133620 0.008747 0.009079 -0.026359 -0.025660 0.356362 14 H 0.008747 0.597612 -0.036405 0.003595 -0.008341 -0.000312 15 H 0.009079 -0.036405 0.608377 -0.008565 0.003594 -0.000476 16 H -0.026359 0.003595 -0.008565 0.605975 -0.037826 0.003570 17 H -0.025660 -0.008341 0.003594 -0.037826 0.594830 -0.008300 18 H 0.356362 -0.000312 -0.000476 0.003570 -0.008300 0.593632 19 H 0.354516 -0.000476 -0.000327 -0.008519 0.003569 -0.035843 19 1 C -0.029008 2 C -0.010447 3 C -0.000068 4 C 0.004368 5 H 0.006650 6 H -0.000018 7 H 0.000142 8 H 0.000134 9 H 0.000008 10 H -0.000157 11 C 0.009118 12 C -0.027871 13 C 0.354516 14 H -0.000476 15 H -0.000327 16 H -0.008519 17 H 0.003569 18 H -0.035843 19 H 0.604332 Mulliken atomic charges: 1 1 C 0.133474 2 C -0.297478 3 C -0.277486 4 C -0.297574 5 H 0.131783 6 H 0.143458 7 H 0.138605 8 H 0.129006 9 H 0.140608 10 H 0.135856 11 C -0.296415 12 C -0.277240 13 C -0.296469 14 H 0.134639 15 H 0.127305 16 H 0.126575 17 H 0.134234 18 H 0.137222 19 H 0.129898 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.133474 2 C -0.036689 3 C 0.006580 4 C -0.023113 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.034471 12 C -0.016431 13 C -0.029350 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.091320 2 C 0.077610 3 C 0.108556 4 C 0.076583 5 H -0.053411 6 H -0.043401 7 H -0.047200 8 H -0.055419 9 H -0.045540 10 H -0.049254 11 C 0.076049 12 C 0.110746 13 C 0.075625 14 H -0.051059 15 H -0.056398 16 H -0.058935 17 H -0.053121 18 H -0.048700 19 H -0.054052 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.091320 2 C -0.031221 3 C 0.019615 4 C -0.019870 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.031407 12 C -0.001309 13 C -0.027127 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 788.1883 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0115 Y= -0.3437 Z= -0.0207 Tot= 0.3445 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4889 YY= -45.2191 ZZ= -44.7027 XY= -0.2759 XZ= -0.1688 YZ= -0.5018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3147 YY= -0.4155 ZZ= 0.1008 XY= -0.2759 XZ= -0.1688 YZ= -0.5018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0047 YYY= -1.1597 ZZZ= -0.9165 XYY= -2.0934 XXY= -1.1275 XXZ= 0.9872 XZZ= 1.7068 YZZ= -1.4520 YYZ= -0.7618 XYZ= 0.7850 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -230.0781 YYYY= -531.9605 ZZZZ= -318.6856 XXXY= -57.3679 XXXZ= -35.1858 YYYX= -56.9966 YYYZ= -104.5712 ZZZX= -33.8290 ZZZY= -104.1454 XXYY= -127.8882 XXZZ= -94.8541 YYZZ= -141.8219 XXYZ= -32.5648 YYXZ= -12.6909 ZZXY= -19.1139 N-N= 3.108572836727D+02 E-N=-1.254880166113D+03 KE= 2.711906817922D+02 Exact polarizability: 65.274 2.374 71.572 1.482 4.332 67.114 Approx polarizability: 91.614 -0.335 90.873 -0.157 -0.548 91.378 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029782 -0.000277809 -0.000109260 2 6 -0.000092456 -0.000161806 -0.000113655 3 6 -0.000088707 -0.000085530 0.000027914 4 6 0.000026810 -0.000212668 0.000039049 5 1 -0.000014693 0.000031309 0.000091276 6 1 0.000236628 0.000220793 -0.000009732 7 1 0.000053333 0.000085380 -0.000219243 8 1 0.000076519 0.000096974 -0.000067151 9 1 -0.000031753 0.000113188 0.000207464 10 1 -0.000130681 0.000012774 0.000050159 11 6 0.000342612 0.000123940 -0.000006453 12 6 0.000022237 -0.000356767 -0.000035689 13 6 -0.000053043 0.000040134 0.000380133 14 1 -0.000098584 -0.000014390 0.000031680 15 1 -0.000089974 0.000076164 -0.000120758 16 1 -0.000190568 0.000312224 -0.000092970 17 1 0.000111091 -0.000089458 0.000076941 18 1 0.000003251 0.000095219 -0.000157682 19 1 -0.000052241 -0.000009673 0.000027974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380133 RMS 0.000140579 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. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 310.8572836727 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 129 RedAO= T NBF= 129 NBsUse= 129 1.00D-06 NBFU= 129 The nuclear repulsion energy is now 310.8572836727 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) = -273.914260056 A.U. after 8 cycles Convg = 0.6840D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 129 NOA= 27 NOB= 27 NVA= 102 NVB= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 67.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18186 -10.17782 -10.17475 -10.17244 -10.16954 Alpha occ. eigenvalues -- -10.16906 -10.16863 -0.84768 -0.78502 -0.65409 Alpha occ. eigenvalues -- -0.64963 -0.63609 -0.56426 -0.50534 -0.47230 Alpha occ. eigenvalues -- -0.46399 -0.45851 -0.39696 -0.38407 -0.36209 Alpha occ. eigenvalues -- -0.36084 -0.35808 -0.31378 -0.31235 -0.28288 Alpha occ. eigenvalues -- -0.28150 -0.26406 Alpha virt. eigenvalues -- 0.09012 0.09335 0.09756 0.09911 0.14586 Alpha virt. eigenvalues -- 0.14852 0.15393 0.17026 0.18937 0.19529 Alpha virt. eigenvalues -- 0.19598 0.19732 0.21238 0.23522 0.23998 Alpha virt. eigenvalues -- 0.24248 0.31649 0.31653 0.36969 0.38144 Alpha virt. eigenvalues -- 0.48964 0.49083 0.53367 0.57152 0.57259 Alpha virt. eigenvalues -- 0.57629 0.58709 0.60011 0.60084 0.65277 Alpha virt. eigenvalues -- 0.67963 0.68383 0.69474 0.69801 0.71156 Alpha virt. eigenvalues -- 0.77444 0.80746 0.81726 0.82347 0.82516 Alpha virt. eigenvalues -- 0.85844 0.86241 0.86955 0.88637 0.89042 Alpha virt. eigenvalues -- 0.89462 0.94127 0.95630 0.96599 0.96725 Alpha virt. eigenvalues -- 0.97064 0.98964 1.12657 1.24065 1.31676 Alpha virt. eigenvalues -- 1.35643 1.35973 1.36649 1.57091 1.57429 Alpha virt. eigenvalues -- 1.59597 1.69842 1.70325 1.70678 1.79514 Alpha virt. eigenvalues -- 1.89617 1.89853 1.91170 1.96759 1.97087 Alpha virt. eigenvalues -- 1.97219 1.99459 2.02881 2.03473 2.03637 Alpha virt. eigenvalues -- 2.09958 2.10023 2.18549 2.18760 2.21620 Alpha virt. eigenvalues -- 2.23994 2.28163 2.31357 2.34796 2.41052 Alpha virt. eigenvalues -- 2.47516 2.49224 2.49283 2.56246 2.66093 Alpha virt. eigenvalues -- 2.66160 2.66767 2.76666 2.90531 2.90809 Alpha virt. eigenvalues -- 4.04323 4.19348 4.34540 4.34992 4.37702 Alpha virt. eigenvalues -- 4.66295 4.92611 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.782173 0.387049 -0.124939 0.384034 -0.029018 0.004662 2 C 0.387049 5.129900 0.355752 -0.177047 0.356134 -0.026041 3 C -0.124939 0.355752 5.058951 0.354712 -0.027771 0.364383 4 C 0.384034 -0.177047 0.354712 5.142182 0.009048 -0.026372 5 H -0.029018 0.356134 -0.027771 0.009048 0.597702 -0.008416 6 H 0.004662 -0.026041 0.364383 -0.026372 -0.008416 0.602505 7 H -0.028295 0.008939 -0.027368 0.352779 -0.000323 -0.008532 8 H -0.028752 0.356811 -0.027493 0.008925 -0.035385 0.003549 9 H 0.004574 -0.025772 0.365078 -0.026106 0.003549 -0.037831 10 H -0.028032 0.008812 -0.027097 0.353499 -0.000476 0.003616 11 C 0.388072 -0.036301 0.006759 -0.036506 0.004332 -0.000282 12 C -0.124859 0.006782 -0.000374 0.006966 -0.000066 0.000014 13 C 0.387068 -0.036367 0.006828 -0.036570 -0.010247 -0.000193 14 H -0.029555 0.004425 -0.000060 -0.010698 -0.000157 0.000008 15 H -0.028853 -0.010270 -0.000067 0.004422 0.000141 0.000008 16 H 0.004427 -0.000178 0.000013 -0.000282 -0.000018 0.000000 17 H 0.004648 -0.000283 0.000014 -0.000189 0.000008 0.000000 18 H -0.029285 0.004466 -0.000064 -0.010779 0.000133 -0.000016 19 H -0.028593 -0.010343 -0.000071 0.004464 0.006524 -0.000016 7 8 9 10 11 12 1 C -0.028295 -0.028752 0.004574 -0.028032 0.388072 -0.124859 2 C 0.008939 0.356811 -0.025772 0.008812 -0.036301 0.006782 3 C -0.027368 -0.027493 0.365078 -0.027097 0.006759 -0.000374 4 C 0.352779 0.008925 -0.026106 0.353499 -0.036506 0.006966 5 H -0.000323 -0.035385 0.003549 -0.000476 0.004332 -0.000066 6 H -0.008532 0.003549 -0.037831 0.003616 -0.000282 0.000014 7 H 0.608316 -0.000476 0.003616 -0.036864 0.004443 -0.000079 8 H -0.000476 0.593679 -0.008331 -0.000317 -0.010089 -0.000069 9 H 0.003616 -0.008331 0.598294 -0.008446 -0.000188 0.000014 10 H -0.036864 -0.000317 -0.008446 0.604233 -0.010287 -0.000082 11 C 0.004443 -0.010089 -0.000188 -0.010287 5.129115 0.356461 12 C -0.000079 -0.000069 0.000014 -0.000082 0.356461 5.047027 13 C -0.010451 0.004331 -0.000282 0.004442 -0.175581 0.355971 14 H 0.000145 0.000131 -0.000015 0.006652 0.355426 -0.027438 15 H -0.000157 0.006450 -0.000016 0.000130 0.357217 -0.026718 16 H 0.000008 -0.000018 0.000000 0.000008 -0.025978 0.369713 17 H -0.000019 0.000008 0.000000 -0.000019 -0.026686 0.368126 18 H 0.006728 -0.000157 0.000008 0.000144 0.008944 -0.027285 19 H 0.000132 0.000140 0.000008 -0.000157 0.008613 -0.026564 13 14 15 16 17 18 1 C 0.387068 -0.029555 -0.028853 0.004427 0.004648 -0.029285 2 C -0.036367 0.004425 -0.010270 -0.000178 -0.000283 0.004466 3 C 0.006828 -0.000060 -0.000067 0.000013 0.000014 -0.000064 4 C -0.036570 -0.010698 0.004422 -0.000282 -0.000189 -0.010779 5 H -0.010247 -0.000157 0.000141 -0.000018 0.000008 0.000133 6 H -0.000193 0.000008 0.000008 0.000000 0.000000 -0.000016 7 H -0.010451 0.000145 -0.000157 0.000008 -0.000019 0.006728 8 H 0.004331 0.000131 0.006450 -0.000018 0.000008 -0.000157 9 H -0.000282 -0.000015 -0.000016 0.000000 0.000000 0.000008 10 H 0.004442 0.006652 0.000130 0.000008 -0.000019 0.000144 11 C -0.175581 0.355426 0.357217 -0.025978 -0.026686 0.008944 12 C 0.355971 -0.027438 -0.026718 0.369713 0.368126 -0.027285 13 C 5.133646 0.008985 0.008657 -0.026096 -0.026812 0.354164 14 H 0.008985 0.601927 -0.035583 0.003457 -0.008294 -0.000331 15 H 0.008657 -0.035583 0.591282 -0.008080 0.003460 -0.000467 16 H -0.026096 0.003457 -0.008080 0.577136 -0.035290 0.003482 17 H -0.026812 -0.008294 0.003460 -0.035290 0.587924 -0.008340 18 H 0.354164 -0.000331 -0.000467 0.003482 -0.008340 0.605929 19 H 0.356012 -0.000467 -0.000315 -0.008121 0.003485 -0.036138 19 1 C -0.028593 2 C -0.010343 3 C -0.000071 4 C 0.004464 5 H 0.006524 6 H -0.000016 7 H 0.000132 8 H 0.000140 9 H 0.000008 10 H -0.000157 11 C 0.008613 12 C -0.026564 13 C 0.356012 14 H -0.000467 15 H -0.000315 16 H -0.008121 17 H 0.003485 18 H -0.036138 19 H 0.595220 Mulliken atomic charges: 1 1 C 0.133475 2 C -0.296468 3 C -0.277186 4 C -0.296484 5 H 0.134306 6 H 0.128952 7 H 0.127458 8 H 0.137061 9 H 0.131846 10 H 0.130240 11 C -0.297482 12 C -0.277539 13 C -0.297505 14 H 0.131441 15 H 0.138758 16 H 0.145816 17 H 0.138259 18 H 0.128862 19 H 0.136189 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.133475 2 C -0.025101 3 C -0.016388 4 C -0.038785 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.027283 12 C 0.006536 13 C -0.032455 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.091317 2 C 0.075359 3 C 0.110712 4 C 0.076501 5 H -0.050485 6 H -0.057136 7 H -0.056621 8 H -0.048442 9 H -0.054944 10 H -0.054625 11 C 0.076807 12 C 0.108591 13 C 0.077203 14 H -0.052868 15 H -0.047482 16 H -0.041630 17 H -0.047287 18 H -0.055170 19 H -0.049799 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.091317 2 C -0.023569 3 C -0.001368 4 C -0.034745 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.023543 12 C 0.019674 13 C -0.027766 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 788.1883 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0116 Y= 0.3436 Z= 0.0210 Tot= 0.3444 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4916 YY= -45.2150 ZZ= -44.7041 XY= -0.2796 XZ= -0.1711 YZ= -0.5017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3120 YY= -0.4114 ZZ= 0.0995 XY= -0.2796 XZ= -0.1711 YZ= -0.5017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0049 YYY= 3.9784 ZZZ= -0.8255 XYY= -1.4136 XXY= -0.1605 XXZ= 1.1336 XZZ= 1.7929 YZZ= -0.0801 YYZ= 0.3849 XYZ= 1.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -230.0784 YYYY= -531.4646 ZZZZ= -318.9366 XXXY= -57.4726 XXXZ= -35.1888 YYYX= -56.9876 YYYZ= -104.2363 ZZZX= -33.6562 ZZZY= -104.3463 XXYY= -128.2173 XXZZ= -94.6463 YYZZ= -141.8228 XXYZ= -32.6843 YYXZ= -13.0201 ZZXY= -19.1462 N-N= 3.108572836727D+02 E-N=-1.254880166505D+03 KE= 2.711906820112D+02 Exact polarizability: 65.293 2.425 71.532 1.456 4.337 67.136 Approx polarizability: 91.633 -0.265 90.823 -0.212 -0.538 91.409 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019134 0.000140661 -0.000019778 2 6 -0.000224148 0.000020198 -0.000337699 3 6 0.000083471 0.000313442 0.000125221 4 6 0.000037427 -0.000160461 -0.000085395 5 1 0.000132805 0.000004157 -0.000025649 6 1 -0.000224870 -0.000141800 0.000135772 7 1 -0.000018544 -0.000069595 0.000161939 8 1 -0.000026253 -0.000106608 0.000210460 9 1 0.000121244 0.000022740 -0.000191905 10 1 0.000096439 0.000025054 -0.000039401 11 6 0.000124190 0.000256796 -0.000126014 12 6 -0.000080355 0.000177063 -0.000006542 13 6 -0.000122454 0.000222306 0.000110525 14 1 -0.000009749 -0.000033922 -0.000008375 15 1 -0.000042508 -0.000102615 0.000208447 16 1 0.000097104 -0.000370537 -0.000037421 17 1 -0.000095274 -0.000051049 -0.000135570 18 1 0.000031967 -0.000112389 0.000080101 19 1 0.000100373 -0.000033441 -0.000018716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370537 RMS 0.000137516 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. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 310.8572836727 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 129 RedAO= T NBF= 129 NBsUse= 129 1.00D-06 NBFU= 129 The nuclear repulsion energy is now 310.8572836727 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) = -273.914252068 A.U. after 8 cycles Convg = 0.6505D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 129 NOA= 27 NOB= 27 NVA= 102 NVB= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 67.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18186 -10.17613 -10.17424 -10.17121 -10.17106 Alpha occ. eigenvalues -- -10.17073 -10.16888 -0.84762 -0.78507 -0.65323 Alpha occ. eigenvalues -- -0.65050 -0.63600 -0.56432 -0.50530 -0.47236 Alpha occ. eigenvalues -- -0.46291 -0.45955 -0.39686 -0.38407 -0.36220 Alpha occ. eigenvalues -- -0.36020 -0.35853 -0.31353 -0.31266 -0.28269 Alpha occ. eigenvalues -- -0.28183 -0.26410 Alpha virt. eigenvalues -- 0.09030 0.09442 0.09685 0.09879 0.14574 Alpha virt. eigenvalues -- 0.14954 0.15283 0.17041 0.19024 0.19447 Alpha virt. eigenvalues -- 0.19639 0.19742 0.21200 0.23498 0.24044 Alpha virt. eigenvalues -- 0.24196 0.31647 0.31650 0.36998 0.38115 Alpha virt. eigenvalues -- 0.48991 0.49064 0.53384 0.57163 0.57324 Alpha virt. eigenvalues -- 0.57553 0.58700 0.60025 0.60069 0.65275 Alpha virt. eigenvalues -- 0.67966 0.68389 0.69533 0.69735 0.71148 Alpha virt. eigenvalues -- 0.77442 0.80745 0.81724 0.82382 0.82487 Alpha virt. eigenvalues -- 0.85852 0.86386 0.86825 0.88695 0.88944 Alpha virt. eigenvalues -- 0.89467 0.94134 0.95805 0.96428 0.96783 Alpha virt. eigenvalues -- 0.96995 0.98967 1.12657 1.24064 1.31677 Alpha virt. eigenvalues -- 1.35708 1.35908 1.36648 1.57157 1.57365 Alpha virt. eigenvalues -- 1.59597 1.69842 1.70394 1.70609 1.79515 Alpha virt. eigenvalues -- 1.89665 1.89810 1.91174 1.96767 1.97111 Alpha virt. eigenvalues -- 1.97192 1.99456 2.02948 2.03401 2.03634 Alpha virt. eigenvalues -- 2.09970 2.10010 2.18587 2.18717 2.21621 Alpha virt. eigenvalues -- 2.23993 2.28164 2.31355 2.34797 2.41051 Alpha virt. eigenvalues -- 2.47516 2.49238 2.49274 2.56244 2.66104 Alpha virt. eigenvalues -- 2.66146 2.66767 2.76665 2.90584 2.90754 Alpha virt. eigenvalues -- 4.04325 4.19347 4.34627 4.34904 4.37701 Alpha virt. eigenvalues -- 4.66295 4.92610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.782105 0.388440 -0.124881 0.385881 -0.029758 0.004702 2 C 0.388440 5.126675 0.356632 -0.175836 0.355885 -0.026652 3 C -0.124881 0.356632 5.049192 0.355479 -0.027750 0.367050 4 C 0.385881 -0.175836 0.355479 5.137946 0.009092 -0.026953 5 H -0.029758 0.355885 -0.027750 0.009092 0.601151 -0.008341 6 H 0.004702 -0.026652 0.367050 -0.026953 -0.008341 0.593123 7 H -0.029091 0.008990 -0.027371 0.352731 -0.000333 -0.008450 8 H -0.028833 0.358203 -0.026793 0.008662 -0.035223 0.003463 9 H 0.004406 -0.025716 0.369206 -0.026022 0.003461 -0.035779 10 H -0.028181 0.008554 -0.026425 0.355232 -0.000469 0.003524 11 C 0.387907 -0.036215 0.006739 -0.036415 0.004384 -0.000283 12 C -0.124912 0.006726 -0.000374 0.006896 -0.000057 0.000014 13 C 0.384038 -0.036473 0.006979 -0.036654 -0.010660 -0.000192 14 H -0.029426 0.004327 -0.000061 -0.010385 -0.000156 0.000008 15 H -0.028768 -0.009992 -0.000067 0.004325 0.000133 0.000008 16 H 0.004499 -0.000184 0.000013 -0.000281 -0.000016 0.000000 17 H 0.004708 -0.000282 0.000014 -0.000194 0.000008 0.000000 18 H -0.028475 0.004472 -0.000077 -0.010659 0.000144 -0.000018 19 H -0.027841 -0.010250 -0.000084 0.004470 0.006626 -0.000018 7 8 9 10 11 12 1 C -0.029091 -0.028833 0.004406 -0.028181 0.387907 -0.124912 2 C 0.008990 0.358203 -0.025716 0.008554 -0.036215 0.006726 3 C -0.027371 -0.026793 0.369206 -0.026425 0.006739 -0.000374 4 C 0.352731 0.008662 -0.026022 0.355232 -0.036415 0.006896 5 H -0.000333 -0.035223 0.003461 -0.000469 0.004384 -0.000057 6 H -0.008450 0.003463 -0.035779 0.003524 -0.000283 0.000014 7 H 0.611079 -0.000469 0.003522 -0.036594 0.004486 -0.000068 8 H -0.000469 0.587197 -0.008055 -0.000312 -0.010100 -0.000066 9 H 0.003522 -0.008055 0.578836 -0.008161 -0.000177 0.000013 10 H -0.036594 -0.000312 -0.008161 0.596886 -0.010280 -0.000078 11 C 0.004486 -0.010100 -0.000177 -0.010280 5.127110 0.356138 12 C -0.000068 -0.000066 0.000013 -0.000078 0.356138 5.056606 13 C -0.010855 0.004380 -0.000281 0.004482 -0.176748 0.354713 14 H 0.000136 0.000138 -0.000017 0.006546 0.356326 -0.027949 15 H -0.000157 0.006364 -0.000017 0.000137 0.357949 -0.027278 16 H 0.000008 -0.000016 0.000000 0.000008 -0.025593 0.366408 17 H -0.000016 0.000008 0.000000 -0.000017 -0.026250 0.364738 18 H 0.006818 -0.000157 0.000008 0.000135 0.008988 -0.027415 19 H 0.000142 0.000131 0.000008 -0.000157 0.008677 -0.026748 13 14 15 16 17 18 1 C 0.384038 -0.029426 -0.028768 0.004499 0.004708 -0.028475 2 C -0.036473 0.004327 -0.009992 -0.000184 -0.000282 0.004472 3 C 0.006979 -0.000061 -0.000067 0.000013 0.000014 -0.000077 4 C -0.036654 -0.010385 0.004325 -0.000281 -0.000194 -0.010659 5 H -0.010660 -0.000156 0.000133 -0.000016 0.000008 0.000144 6 H -0.000192 0.000008 0.000008 0.000000 0.000000 -0.000018 7 H -0.010855 0.000136 -0.000157 0.000008 -0.000016 0.006818 8 H 0.004380 0.000138 0.006364 -0.000016 0.000008 -0.000157 9 H -0.000281 -0.000017 -0.000017 0.000000 0.000000 0.000008 10 H 0.004482 0.006546 0.000137 0.000008 -0.000017 0.000135 11 C -0.176748 0.356326 0.357949 -0.025593 -0.026250 0.008988 12 C 0.354713 -0.027949 -0.027278 0.366408 0.364738 -0.027415 13 C 5.143126 0.009132 0.008826 -0.026024 -0.026689 0.351856 14 H 0.009132 0.598522 -0.035102 0.003516 -0.008413 -0.000328 15 H 0.008826 -0.035102 0.588668 -0.008211 0.003518 -0.000475 16 H -0.026024 0.003516 -0.008211 0.591730 -0.037329 0.003604 17 H -0.026689 -0.008413 0.003518 -0.037329 0.602043 -0.008569 18 H 0.351856 -0.000328 -0.000475 0.003604 -0.008569 0.612574 19 H 0.353678 -0.000475 -0.000313 -0.008360 0.003606 -0.037051 19 1 C -0.027841 2 C -0.010250 3 C -0.000084 4 C 0.004470 5 H 0.006626 6 H -0.000018 7 H 0.000142 8 H 0.000131 9 H 0.000008 10 H -0.000157 11 C 0.008677 12 C -0.026748 13 C 0.353678 14 H -0.000475 15 H -0.000313 16 H -0.008360 17 H 0.003606 18 H -0.037051 19 H 0.602473 Mulliken atomic charges: 1 1 C 0.133479 2 C -0.297303 3 C -0.277421 4 C -0.297315 5 H 0.131879 6 H 0.134795 7 H 0.125491 8 H 0.141479 9 H 0.144767 10 H 0.135168 11 C -0.296645 12 C -0.277306 13 C -0.296635 14 H 0.133659 15 H 0.140454 16 H 0.136228 17 H 0.129117 18 H 0.124626 19 H 0.131483 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.133479 2 C -0.023945 3 C 0.002140 4 C -0.036655 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.022532 12 C -0.011961 13 C -0.040526 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.091330 2 C 0.076346 3 C 0.108965 4 C 0.077413 5 H -0.052228 6 H -0.050461 7 H -0.057952 8 H -0.045177 9 H -0.042950 10 H -0.050900 11 C 0.075364 12 C 0.110306 13 C 0.076775 14 H -0.050764 15 H -0.045771 16 H -0.051096 17 H -0.056439 18 H -0.058895 19 H -0.053866 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.091330 2 C -0.021059 3 C 0.015555 4 C -0.031440 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.021172 12 C 0.002771 13 C -0.035985 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 788.1882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0071 Y= -0.0208 Z= -0.3222 Tot= 0.3230 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4922 YY= -45.2141 ZZ= -44.7041 XY= -0.2806 XZ= -0.1720 YZ= -0.5002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3113 YY= -0.4106 ZZ= 0.0994 XY= -0.2806 XZ= -0.1720 YZ= -0.5002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0048 YYY= 1.2276 ZZZ= -2.6098 XYY= -1.7974 XXY= -0.7183 XXZ= 0.6508 XZZ= 1.5572 YZZ= -1.2002 YYZ= -1.0718 XYZ= 0.7421 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -230.0772 YYYY= -531.7162 ZZZZ= -318.9318 XXXY= -57.4752 XXXZ= -35.2408 YYYX= -57.0388 YYYZ= -104.1777 ZZZX= -33.5161 ZZZY= -104.2214 XXYY= -128.1331 XXZZ= -94.7674 YYZZ= -141.6587 XXYZ= -32.8161 YYXZ= -13.0955 ZZXY= -19.1701 N-N= 3.108572836727D+02 E-N=-1.254880119929D+03 KE= 2.711906634092D+02 Exact polarizability: 65.298 2.412 71.544 1.495 4.323 67.116 Approx polarizability: 91.638 -0.293 90.839 -0.149 -0.555 91.384 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015827 -0.000115085 -0.000228786 2 6 -0.000069463 -0.000007027 -0.000379074 3 6 0.000089281 0.000068859 -0.000156751 4 6 0.000076031 -0.000075979 -0.000214604 5 1 0.000046695 0.000036053 0.000002806 6 1 0.000008846 0.000052950 0.000025871 7 1 -0.000016027 -0.000094194 0.000238586 8 1 -0.000027253 -0.000176267 0.000305523 9 1 -0.000075521 0.000192834 0.000252865 10 1 -0.000047606 0.000052212 -0.000017489 11 6 0.000250635 0.000282769 -0.000244846 12 6 -0.000160771 -0.000098195 -0.000186955 13 6 -0.000109159 0.000232659 0.000117704 14 1 -0.000115336 0.000038756 -0.000015199 15 1 0.000003825 -0.000149222 0.000292902 16 1 -0.000056253 0.000003353 -0.000107158 17 1 0.000217723 -0.000043128 0.000141422 18 1 0.000065879 -0.000212125 0.000207463 19 1 -0.000065698 0.000010779 -0.000034281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379074 RMS 0.000149723 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. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 310.8572836727 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 129 RedAO= T NBF= 129 NBsUse= 129 1.00D-06 NBFU= 129 The nuclear repulsion energy is now 310.8572836727 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) = -273.914252306 A.U. after 8 cycles Convg = 0.6527D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 129 NOA= 27 NOB= 27 NVA= 102 NVB= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.61D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 67.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18186 -10.17612 -10.17379 -10.17165 -10.17149 Alpha occ. eigenvalues -- -10.17075 -10.16844 -0.84762 -0.78507 -0.65322 Alpha occ. eigenvalues -- -0.65050 -0.63600 -0.56432 -0.50530 -0.47236 Alpha occ. eigenvalues -- -0.46289 -0.45957 -0.39686 -0.38407 -0.36218 Alpha occ. eigenvalues -- -0.36024 -0.35851 -0.31353 -0.31266 -0.28268 Alpha occ. eigenvalues -- -0.28183 -0.26410 Alpha virt. eigenvalues -- 0.09019 0.09461 0.09704 0.09853 0.14574 Alpha virt. eigenvalues -- 0.14949 0.15288 0.17041 0.19020 0.19456 Alpha virt. eigenvalues -- 0.19652 0.19723 0.21201 0.23503 0.24033 Alpha virt. eigenvalues -- 0.24203 0.31647 0.31651 0.36998 0.38115 Alpha virt. eigenvalues -- 0.48991 0.49064 0.53384 0.57174 0.57302 Alpha virt. eigenvalues -- 0.57563 0.58700 0.60025 0.60070 0.65275 Alpha virt. eigenvalues -- 0.67966 0.68389 0.69534 0.69734 0.71148 Alpha virt. eigenvalues -- 0.77442 0.80745 0.81724 0.82385 0.82484 Alpha virt. eigenvalues -- 0.85852 0.86386 0.86825 0.88699 0.88935 Alpha virt. eigenvalues -- 0.89472 0.94134 0.95806 0.96426 0.96787 Alpha virt. eigenvalues -- 0.96989 0.98968 1.12657 1.24064 1.31677 Alpha virt. eigenvalues -- 1.35706 1.35909 1.36648 1.57157 1.57364 Alpha virt. eigenvalues -- 1.59596 1.69842 1.70393 1.70610 1.79515 Alpha virt. eigenvalues -- 1.89665 1.89810 1.91174 1.96767 1.97111 Alpha virt. eigenvalues -- 1.97192 1.99456 2.02948 2.03401 2.03635 Alpha virt. eigenvalues -- 2.09970 2.10010 2.18588 2.18716 2.21621 Alpha virt. eigenvalues -- 2.23993 2.28164 2.31355 2.34797 2.41051 Alpha virt. eigenvalues -- 2.47516 2.49238 2.49274 2.56244 2.66105 Alpha virt. eigenvalues -- 2.66145 2.66767 2.76665 2.90584 2.90754 Alpha virt. eigenvalues -- 4.04325 4.19347 4.34627 4.34904 4.37701 Alpha virt. eigenvalues -- 4.66295 4.92610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.782103 0.384603 -0.124933 0.387336 -0.027854 0.004454 2 C 0.384603 5.140711 0.354974 -0.176754 0.354689 -0.025830 3 C -0.124933 0.354974 5.056520 0.355963 -0.026691 0.366741 4 C 0.387336 -0.176754 0.355963 5.129471 0.008637 -0.025520 5 H -0.027854 0.354689 -0.026691 0.008637 0.598368 -0.008297 6 H 0.004454 -0.025830 0.366741 -0.025520 -0.008297 0.589638 7 H -0.028503 0.008741 -0.027067 0.357691 -0.000310 -0.008191 8 H -0.028753 0.352142 -0.027629 0.009074 -0.036762 0.003591 9 H 0.004753 -0.026758 0.364370 -0.026451 0.003593 -0.037332 10 H -0.029418 0.009173 -0.028015 0.355329 -0.000475 0.003529 11 C 0.385355 -0.036655 0.006929 -0.036491 0.004447 -0.000281 12 C -0.124860 0.006944 -0.000374 0.006775 -0.000083 0.000013 13 C 0.388973 -0.036398 0.006691 -0.036213 -0.010127 -0.000181 14 H -0.028184 0.004504 -0.000079 -0.010403 -0.000157 0.000008 15 H -0.028816 -0.010813 -0.000072 0.004507 0.000142 0.000008 16 H 0.004659 -0.000190 0.000014 -0.000283 -0.000018 0.000000 17 H 0.004448 -0.000282 0.000013 -0.000179 0.000008 0.000000 18 H -0.029094 0.004360 -0.000063 -0.010145 0.000131 -0.000016 19 H -0.029750 -0.010539 -0.000056 0.004364 0.006548 -0.000016 7 8 9 10 11 12 1 C -0.028503 -0.028753 0.004753 -0.029418 0.385355 -0.124860 2 C 0.008741 0.352142 -0.026758 0.009173 -0.036655 0.006944 3 C -0.027067 -0.027629 0.364370 -0.028015 0.006929 -0.000374 4 C 0.357691 0.009074 -0.026451 0.355329 -0.036491 0.006775 5 H -0.000310 -0.036762 0.003593 -0.000475 0.004447 -0.000083 6 H -0.008191 0.003591 -0.037332 0.003529 -0.000281 0.000013 7 H 0.588614 -0.000475 0.003530 -0.035378 0.004345 -0.000071 8 H -0.000475 0.612599 -0.008588 -0.000331 -0.010702 -0.000073 9 H 0.003530 -0.008588 0.604214 -0.008478 -0.000196 0.000014 10 H -0.035378 -0.000331 -0.008478 0.602605 -0.010506 -0.000062 11 C 0.004345 -0.010702 -0.000196 -0.010506 5.140247 0.355210 12 C -0.000071 -0.000073 0.000014 -0.000062 0.355210 5.049280 13 C -0.009946 0.004450 -0.000283 0.004348 -0.175830 0.356814 14 H 0.000138 0.000136 -0.000017 0.006624 0.354243 -0.026480 15 H -0.000157 0.006818 -0.000016 0.000137 0.352426 -0.027149 16 H 0.000008 -0.000018 0.000000 0.000008 -0.026880 0.367379 17 H -0.000018 0.000008 0.000000 -0.000017 -0.026220 0.368911 18 H 0.006363 -0.000157 0.000008 0.000139 0.008746 -0.027013 19 H 0.000132 0.000143 0.000008 -0.000157 0.009048 -0.027686 13 14 15 16 17 18 1 C 0.388973 -0.028184 -0.028816 0.004659 0.004448 -0.029094 2 C -0.036398 0.004504 -0.010813 -0.000190 -0.000282 0.004360 3 C 0.006691 -0.000079 -0.000072 0.000014 0.000013 -0.000063 4 C -0.036213 -0.010403 0.004507 -0.000283 -0.000179 -0.010145 5 H -0.010127 -0.000157 0.000142 -0.000018 0.000008 0.000131 6 H -0.000181 0.000008 0.000008 0.000000 0.000000 -0.000016 7 H -0.009946 0.000138 -0.000157 0.000008 -0.000018 0.006363 8 H 0.004450 0.000136 0.006818 -0.000018 0.000008 -0.000157 9 H -0.000283 -0.000017 -0.000016 0.000000 0.000000 0.000008 10 H 0.004348 0.006624 0.000137 0.000008 -0.000017 0.000139 11 C -0.175830 0.354243 0.352426 -0.026880 -0.026220 0.008746 12 C 0.356814 -0.026480 -0.027149 0.367379 0.368911 -0.027013 13 C 5.124430 0.008597 0.008905 -0.026446 -0.025793 0.358480 14 H 0.008597 0.601003 -0.036889 0.003536 -0.008225 -0.000315 15 H 0.008905 -0.036889 0.611079 -0.008430 0.003535 -0.000469 16 H -0.026446 0.003536 -0.008430 0.590989 -0.035776 0.003449 17 H -0.025793 -0.008225 0.003535 -0.035776 0.580890 -0.008076 18 H 0.358480 -0.000315 -0.000469 0.003449 -0.008076 0.587223 19 H 0.356860 -0.000469 -0.000329 -0.008275 0.003449 -0.034942 19 1 C -0.029750 2 C -0.010539 3 C -0.000056 4 C 0.004364 5 H 0.006548 6 H -0.000016 7 H 0.000132 8 H 0.000143 9 H 0.000008 10 H -0.000157 11 C 0.009048 12 C -0.027686 13 C 0.356860 14 H -0.000469 15 H -0.000329 16 H -0.008275 17 H 0.003449 18 H -0.034942 19 H 0.597059 Mulliken atomic charges: 1 1 C 0.133479 2 C -0.296622 3 C -0.277238 4 C -0.296710 5 H 0.134212 6 H 0.137682 7 H 0.140552 8 H 0.124525 9 H 0.127630 10 H 0.130943 11 C -0.297235 12 C -0.277490 13 C -0.297332 14 H 0.132426 15 H 0.125583 16 H 0.136273 17 H 0.143323 18 H 0.141391 19 H 0.134607 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.133479 2 C -0.037885 3 C -0.011926 4 C -0.025215 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.039225 12 C 0.002106 13 C -0.021334 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.091328 2 C 0.076639 3 C 0.110285 4 C 0.075689 5 H -0.051665 6 H -0.049998 7 H -0.045894 8 H -0.058732 9 H -0.057584 10 H -0.052960 11 C 0.077504 12 C 0.108987 13 C 0.076064 14 H -0.053152 15 H -0.058140 16 H -0.049348 17 H -0.044015 18 H -0.045026 19 H -0.049983 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.091328 2 C -0.033757 3 C 0.002703 4 C -0.023165 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.033788 12 C 0.015624 13 C -0.018945 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 788.1882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0070 Y= 0.0208 Z= 0.3226 Tot= 0.3233 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4878 YY= -45.2160 ZZ= -44.7066 XY= -0.2746 XZ= -0.1683 YZ= -0.5028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3157 YY= -0.4125 ZZ= 0.0969 XY= -0.2746 XZ= -0.1683 YZ= -0.5028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0037 YYY= 1.5962 ZZZ= 0.8678 XYY= -1.7123 XXY= -0.5720 XXZ= 1.4692 XZZ= 1.9423 YZZ= -0.3312 YYZ= 0.6971 XYZ= 1.0435 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -230.0762 YYYY= -531.6472 ZZZZ= -318.7309 XXXY= -57.3638 XXXZ= -35.1359 YYYX= -56.9391 YYYZ= -104.6199 ZZZX= -33.9735 ZZZY= -104.2751 XXYY= -127.9655 XXZZ= -94.7381 YYZZ= -141.9909 XXYZ= -32.4331 YYXZ= -12.6154 ZZXY= -19.0914 N-N= 3.108572836727D+02 E-N=-1.254880119042D+03 KE= 2.711906628635D+02 Exact polarizability: 65.267 2.386 71.550 1.444 4.346 67.141 Approx polarizability: 91.607 -0.308 90.839 -0.218 -0.530 91.415 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013973 -0.000026351 0.000098688 2 6 -0.000246953 -0.000152080 -0.000069755 3 6 -0.000113321 0.000166011 0.000313031 4 6 -0.000007194 -0.000279029 0.000169064 5 1 0.000072143 -0.000000111 0.000062682 6 1 0.000013202 0.000044790 0.000098681 7 1 0.000051591 0.000116896 -0.000284375 8 1 0.000076123 0.000165417 -0.000182563 9 1 0.000168370 -0.000052887 -0.000255538 10 1 0.000008859 -0.000012122 0.000027213 11 6 0.000214116 0.000083371 0.000112280 12 6 0.000084467 -0.000069093 0.000146782 13 6 -0.000061825 0.000041993 0.000369838 14 1 0.000006677 -0.000082201 0.000037079 15 1 -0.000136309 0.000116393 -0.000219222 16 1 -0.000030200 -0.000094383 -0.000022726 17 1 -0.000195787 -0.000102370 -0.000185116 18 1 -0.000030679 0.000196058 -0.000262817 19 1 0.000112747 -0.000060300 0.000046772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369838 RMS 0.000143675 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= 1 Difference= 1.0465106007D-04 Isotropic polarizability= 67.98 Bohr**3. 1 2 3 1 0.652832D+02 2 0.239873D+01 0.715472D+02 3 0.146895D+01 0.433380D+01 0.671244D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 6.5486845552D-06 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 1 D= 4.8914705838D-04 Max difference in off-diagonal hyperpolarizabilities= 1.5834249333D-03 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.365952D-01 K= 2 block: 1 2 1 -0.493300D+01 2 -0.134136D+02 0.107918D+02 K= 3 block: 1 2 3 1 0.810161D+01 2 0.682926D+01 -0.143964D+01 3 0.133775D+02 -0.586247D+01 -0.665934D+01 Full mass-weighted force constant matrix: Low frequencies --- -94.3904 -89.7971 -13.8058 -0.0006 -0.0004 0.0005 Low frequencies --- 9.5869 19.8424 268.5989 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.6586353 0.4737247 0.6032440 Diagonal vibrational hyperpolarizability: -0.0023544 -2.4640879 1.4762507 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 -- -94.3827 -89.7906 268.5956 Red. masses -- 1.7910 1.7988 1.8689 Frc consts -- 0.0094 0.0085 0.0794 IR Inten -- 0.0071 0.0075 0.0000 Raman Activ -- 0.0021 0.0021 0.2986 Depolar (P) -- 0.7499 0.7498 0.7500 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.03 0.05 0.01 -0.04 0.00 0.00 0.00 2 6 -0.01 -0.05 -0.03 0.07 0.02 -0.07 -0.09 -0.03 0.10 3 6 0.03 -0.04 0.04 -0.13 -0.04 0.13 0.00 0.00 0.00 4 6 0.02 0.05 0.03 0.07 0.02 -0.07 0.10 0.03 -0.10 5 1 -0.02 -0.06 -0.06 0.06 0.23 -0.20 -0.05 -0.13 0.29 6 1 0.06 -0.04 0.07 -0.19 0.15 0.42 0.08 -0.06 0.05 7 1 0.04 0.08 0.05 0.32 0.03 -0.03 0.31 -0.07 -0.11 8 1 -0.01 -0.09 -0.05 0.26 -0.13 -0.12 -0.31 0.03 0.09 9 1 0.05 -0.07 0.06 -0.35 -0.31 0.14 -0.07 0.06 -0.06 10 1 0.03 0.08 0.03 0.00 0.06 -0.31 0.07 0.18 -0.27 11 6 -0.07 0.06 -0.05 0.02 0.05 0.04 0.09 -0.08 0.07 12 6 0.13 -0.10 0.10 -0.05 -0.01 0.04 0.00 0.00 0.00 13 6 -0.07 0.05 -0.05 -0.01 -0.05 -0.03 -0.10 0.08 -0.07 14 1 -0.06 0.09 -0.30 0.03 0.07 0.07 0.05 -0.21 0.25 15 1 -0.26 0.18 0.07 0.04 0.07 0.04 0.31 -0.09 0.02 16 1 0.34 0.02 0.34 -0.09 -0.02 0.05 0.08 0.02 -0.08 17 1 0.19 -0.44 0.06 -0.08 0.01 0.07 -0.07 -0.02 0.08 18 1 -0.32 0.00 -0.04 -0.01 -0.08 -0.04 -0.31 0.13 0.01 19 1 -0.01 0.24 -0.20 -0.03 -0.09 -0.04 -0.07 0.17 -0.28 4 5 6 A A A Frequencies -- 352.1944 354.0342 474.6595 Red. masses -- 2.2134 2.2170 4.2480 Frc consts -- 0.1618 0.1637 0.5639 IR Inten -- 0.0645 0.0631 0.0000 Raman Activ -- 0.2979 0.3019 9.2651 Depolar (P) -- 0.7499 0.7500 0.2529 Depolar (U) -- 0.8571 0.8571 0.4037 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.06 0.01 -0.04 -0.08 0.16 0.00 0.00 0.00 2 6 0.05 0.04 0.13 0.10 0.05 0.01 0.02 0.19 0.08 3 6 -0.06 0.02 -0.01 0.01 0.03 -0.05 0.07 0.20 0.13 4 6 -0.01 -0.15 0.01 0.06 -0.07 -0.06 0.09 0.14 0.12 5 1 0.12 0.08 0.34 0.04 0.12 -0.23 0.04 0.21 0.11 6 1 -0.10 0.02 -0.11 -0.05 0.12 0.02 0.07 0.20 0.12 7 1 -0.16 -0.09 0.02 0.24 -0.30 -0.15 0.08 0.18 0.14 8 1 -0.10 0.09 0.13 0.39 0.11 0.10 0.05 0.21 0.10 9 1 -0.06 0.12 -0.05 -0.10 -0.04 -0.07 0.07 0.20 0.13 10 1 -0.03 -0.36 0.06 0.04 0.13 -0.22 0.09 0.17 0.13 11 6 0.01 0.11 -0.03 -0.12 -0.09 -0.03 -0.02 -0.15 -0.13 12 6 -0.06 0.02 0.00 0.02 0.03 -0.06 -0.07 -0.20 -0.13 13 6 -0.03 -0.01 -0.11 -0.05 0.10 0.09 -0.09 -0.17 -0.07 14 1 0.09 0.37 -0.15 -0.09 0.00 -0.16 -0.04 -0.19 -0.14 15 1 -0.25 0.08 0.00 -0.31 -0.19 -0.06 -0.05 -0.18 -0.15 16 1 -0.02 0.05 0.12 0.11 0.07 -0.06 -0.07 -0.20 -0.12 17 1 -0.07 -0.10 0.02 0.08 -0.03 -0.12 -0.07 -0.20 -0.13 18 1 -0.25 0.09 0.00 -0.15 0.25 0.21 -0.09 -0.20 -0.09 19 1 -0.05 -0.04 -0.41 -0.03 0.17 -0.05 -0.09 -0.20 -0.10 7 8 9 A A A Frequencies -- 745.4060 745.9246 752.3824 Red. masses -- 1.0862 1.0853 1.1824 Frc consts -- 0.3556 0.3558 0.3943 IR Inten -- 1.5996 1.6105 0.0035 Raman Activ -- 0.0412 0.0460 0.0002 Depolar (P) -- 0.7500 0.7498 0.6468 Depolar (U) -- 0.8571 0.8570 0.7855 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 -0.02 -0.01 0.03 -0.04 -0.01 0.04 3 6 -0.01 0.00 0.01 -0.04 -0.01 0.05 0.00 0.00 0.00 4 6 -0.01 0.02 0.00 -0.02 -0.01 0.02 0.04 0.01 -0.04 5 1 -0.02 0.02 -0.03 -0.03 0.27 -0.16 -0.09 0.20 -0.24 6 1 0.01 -0.05 -0.06 0.06 -0.32 -0.42 0.14 -0.11 0.10 7 1 0.05 0.02 0.01 0.31 0.00 0.08 -0.29 0.11 -0.05 8 1 0.01 -0.03 -0.02 0.24 -0.21 -0.04 0.29 -0.14 0.03 9 1 0.06 0.05 0.01 0.31 0.43 0.04 -0.14 0.11 -0.10 10 1 -0.02 0.04 -0.05 -0.10 0.06 -0.30 0.10 -0.16 0.25 11 6 0.03 -0.02 0.02 0.01 0.01 -0.01 -0.04 0.03 -0.03 12 6 0.04 -0.03 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 13 6 0.02 -0.02 0.01 0.00 0.00 -0.02 0.04 -0.03 0.03 14 1 0.04 0.03 -0.33 0.01 0.01 0.04 -0.09 -0.12 0.27 15 1 -0.25 0.14 0.17 0.05 0.00 -0.02 0.27 -0.03 -0.13 16 1 -0.31 -0.23 -0.37 0.04 0.03 0.06 -0.15 -0.05 0.13 17 1 -0.06 0.52 0.10 0.00 -0.08 -0.01 0.14 0.06 -0.14 18 1 -0.29 -0.08 0.03 0.05 0.00 -0.02 -0.31 0.00 0.12 19 1 0.10 0.23 -0.18 -0.01 -0.05 0.01 0.10 0.16 -0.27 10 11 12 A A A Frequencies -- 788.5179 807.3457 830.3309 Red. masses -- 4.8902 1.2368 3.6702 Frc consts -- 1.7914 0.4750 1.4909 IR Inten -- 0.0092 0.0001 0.0000 Raman Activ -- 3.3430 0.1112 6.0767 Depolar (P) -- 0.7500 0.7493 0.0791 Depolar (U) -- 0.8571 0.8567 0.1467 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.18 -0.08 0.15 0.05 0.01 -0.05 -0.16 0.01 -0.15 3 6 -0.06 -0.17 -0.10 0.00 0.00 0.00 0.04 0.12 0.08 4 6 -0.15 0.18 -0.09 -0.05 -0.02 0.05 0.10 -0.19 0.04 5 1 0.20 -0.03 0.17 0.07 -0.23 0.16 -0.19 -0.08 -0.20 6 1 -0.07 -0.15 -0.08 -0.19 0.15 -0.14 0.05 0.10 0.04 7 1 -0.11 0.22 -0.06 0.28 -0.05 0.09 0.06 -0.29 -0.02 8 1 0.17 -0.03 0.18 -0.23 0.18 0.00 -0.19 -0.08 -0.21 9 1 -0.04 -0.15 -0.10 0.19 -0.15 0.14 0.02 0.10 0.07 10 1 -0.13 0.21 -0.05 -0.12 0.09 -0.25 0.07 -0.29 -0.03 11 6 0.18 0.10 -0.14 -0.05 0.04 -0.04 0.16 0.13 -0.08 12 6 -0.06 -0.17 -0.10 0.00 0.00 0.00 -0.04 -0.12 -0.07 13 6 -0.14 0.00 0.20 0.05 -0.04 0.03 -0.10 0.05 0.19 14 1 0.19 0.13 -0.09 -0.07 -0.04 0.28 0.20 0.22 -0.02 15 1 0.18 0.14 -0.11 0.22 -0.08 -0.16 0.19 0.23 -0.02 16 1 -0.04 -0.16 -0.08 -0.19 -0.06 0.20 -0.02 -0.11 -0.05 17 1 -0.06 -0.14 -0.10 0.19 0.06 -0.19 -0.05 -0.09 -0.07 18 1 -0.12 0.04 0.22 -0.27 -0.06 0.08 -0.06 0.15 0.25 19 1 -0.13 0.06 0.21 0.12 0.18 -0.19 -0.07 0.15 0.25 13 14 15 A A A Frequencies -- 886.2728 887.0177 959.2922 Red. masses -- 2.1213 2.1173 2.6856 Frc consts -- 0.9817 0.9815 1.4561 IR Inten -- 0.2501 0.2456 0.2016 Raman Activ -- 6.1332 6.1537 1.5615 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.07 0.03 -0.06 -0.07 0.15 0.03 0.09 0.05 2 6 -0.08 0.02 -0.13 -0.10 -0.01 0.01 0.04 -0.13 0.01 3 6 -0.01 -0.01 0.03 0.04 0.01 -0.04 0.05 0.15 0.09 4 6 -0.04 0.14 -0.05 -0.09 0.04 0.04 -0.09 -0.02 -0.10 5 1 -0.03 0.02 0.03 -0.23 -0.12 -0.35 -0.01 -0.28 -0.09 6 1 0.10 -0.13 0.01 0.05 0.10 0.18 0.06 0.15 0.09 7 1 -0.09 0.30 0.03 0.09 -0.27 -0.10 -0.15 -0.18 -0.19 8 1 -0.22 -0.08 -0.21 0.23 0.13 0.15 -0.01 -0.28 -0.09 9 1 0.14 -0.01 0.09 -0.05 -0.20 -0.01 0.05 0.15 0.10 10 1 -0.05 -0.02 0.00 -0.04 0.43 -0.01 -0.15 -0.18 -0.19 11 6 0.01 -0.08 0.06 0.13 0.07 -0.03 0.04 -0.05 -0.11 12 6 -0.03 0.03 -0.03 -0.03 0.01 0.00 0.05 0.15 0.09 13 6 0.03 -0.03 0.10 0.09 -0.05 -0.11 -0.09 -0.09 0.03 14 1 0.13 0.27 -0.02 0.19 0.24 -0.05 -0.01 -0.21 -0.21 15 1 -0.31 -0.29 -0.01 -0.02 0.01 -0.05 -0.01 -0.20 -0.21 16 1 0.15 0.12 0.08 -0.05 0.02 0.16 0.05 0.15 0.08 17 1 0.04 -0.17 -0.10 -0.10 -0.11 0.08 0.06 0.15 0.09 18 1 -0.13 0.26 0.33 0.00 0.05 -0.02 -0.15 -0.25 -0.07 19 1 -0.01 -0.13 -0.27 0.06 -0.14 -0.28 -0.15 -0.25 -0.07 16 17 18 A A A Frequencies -- 964.0983 964.4659 982.2996 Red. masses -- 2.6389 2.6431 3.1746 Frc consts -- 1.4452 1.4486 1.8048 IR Inten -- 1.3608 1.3621 0.0000 Raman Activ -- 12.4163 12.3821 21.3372 Depolar (P) -- 0.7500 0.7500 0.0197 Depolar (U) -- 0.8571 0.8571 0.0386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.02 -0.03 -0.01 0.03 0.00 0.00 0.00 2 6 -0.03 0.20 0.02 -0.01 0.00 0.01 -0.08 0.14 -0.04 3 6 0.17 -0.14 0.13 0.00 0.00 -0.01 -0.06 -0.17 -0.11 4 6 -0.13 -0.07 -0.14 -0.01 0.00 0.01 0.12 -0.02 0.11 5 1 0.00 0.27 0.09 -0.03 -0.02 -0.04 -0.05 0.27 0.02 6 1 0.35 -0.28 0.25 0.00 0.02 0.02 -0.06 -0.18 -0.11 7 1 -0.14 -0.16 -0.19 0.01 -0.05 -0.01 0.18 0.10 0.19 8 1 0.01 0.27 0.07 0.04 0.02 0.04 -0.05 0.27 0.03 9 1 0.35 -0.27 0.25 -0.02 -0.02 -0.01 -0.06 -0.18 -0.11 10 1 -0.15 -0.16 -0.17 0.00 0.06 0.01 0.17 0.09 0.20 11 6 -0.01 0.01 -0.01 -0.03 0.11 0.17 0.08 -0.03 -0.14 12 6 0.01 -0.01 0.00 0.17 0.05 -0.18 0.06 0.17 0.11 13 6 -0.01 0.01 -0.01 -0.13 -0.16 0.00 -0.12 -0.09 0.07 14 1 -0.03 -0.04 0.00 -0.01 0.20 0.20 0.05 -0.15 -0.23 15 1 0.04 0.04 0.01 0.01 0.19 0.21 0.06 -0.15 -0.22 16 1 -0.01 -0.02 -0.02 0.34 0.10 -0.36 0.06 0.18 0.11 17 1 0.00 0.03 0.00 0.35 0.10 -0.36 0.06 0.18 0.11 18 1 0.01 -0.04 -0.05 -0.14 -0.24 -0.05 -0.18 -0.21 0.00 19 1 -0.01 0.03 0.05 -0.15 -0.23 -0.06 -0.17 -0.22 0.00 19 20 21 A A A Frequencies -- 1038.0210 1104.5187 1175.0068 Red. masses -- 1.0413 1.1209 2.9865 Frc consts -- 0.6610 0.8057 2.4294 IR Inten -- 0.0000 0.0002 2.2913 Raman Activ -- 0.0015 6.4483 2.4374 Depolar (P) -- 0.1118 0.7500 0.7500 Depolar (U) -- 0.2012 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.30 0.18 2 6 -0.02 -0.01 0.02 0.03 0.01 -0.04 -0.05 0.06 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.08 -0.05 4 6 0.02 0.00 -0.02 -0.03 -0.01 0.04 0.06 -0.03 0.05 5 1 -0.12 -0.22 -0.19 0.14 0.20 0.22 -0.15 -0.17 -0.21 6 1 -0.16 0.13 -0.12 0.12 -0.09 0.08 -0.03 -0.10 -0.08 7 1 0.03 0.28 0.13 0.00 -0.31 -0.12 0.01 -0.29 -0.09 8 1 0.14 0.22 0.18 -0.17 -0.20 -0.19 -0.17 -0.17 -0.19 9 1 0.16 -0.12 0.12 -0.12 0.09 -0.09 -0.04 -0.11 -0.06 10 1 -0.05 -0.29 -0.12 0.03 0.31 0.09 -0.01 -0.30 -0.07 11 6 -0.02 0.02 -0.01 -0.03 0.03 -0.02 -0.05 0.00 0.06 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.08 -0.05 13 6 0.02 -0.01 0.01 0.03 -0.03 0.03 0.06 0.03 -0.04 14 1 -0.12 -0.27 -0.10 -0.14 -0.30 -0.07 -0.14 -0.26 -0.05 15 1 0.13 0.25 0.12 0.17 0.26 0.09 -0.17 -0.24 -0.06 16 1 0.16 0.05 -0.17 0.12 0.03 -0.12 -0.05 -0.10 -0.07 17 1 -0.16 -0.05 0.16 -0.12 -0.04 0.12 -0.02 -0.12 -0.07 18 1 0.04 0.24 0.19 0.00 0.25 0.22 0.01 -0.22 -0.22 19 1 -0.05 -0.23 -0.20 -0.03 -0.22 -0.24 -0.01 -0.20 -0.24 22 23 24 A A A Frequencies -- 1188.0761 1188.5319 1248.2737 Red. masses -- 2.5574 2.5503 1.3889 Frc consts -- 2.1269 2.1226 1.2751 IR Inten -- 0.9886 0.9804 0.8856 Raman Activ -- 2.4922 2.4992 14.0783 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.11 0.09 -0.13 -0.07 0.18 -0.01 0.03 -0.05 2 6 -0.06 -0.02 -0.02 0.09 0.03 -0.11 0.02 0.06 0.04 3 6 -0.01 0.03 -0.05 -0.13 -0.03 0.12 0.02 -0.04 0.06 4 6 -0.04 0.05 0.02 0.10 0.04 -0.10 -0.02 -0.06 -0.05 5 1 -0.06 0.06 -0.05 0.12 -0.29 0.15 -0.12 -0.32 -0.21 6 1 0.13 -0.04 0.13 -0.02 -0.30 -0.23 -0.21 0.10 -0.19 7 1 0.04 0.02 0.01 -0.31 0.06 -0.16 0.00 0.07 0.02 8 1 0.02 -0.04 -0.02 -0.24 0.26 -0.04 -0.04 -0.09 -0.07 9 1 0.09 -0.15 0.07 0.18 0.29 0.14 -0.10 0.17 -0.07 10 1 -0.06 0.04 -0.06 0.19 -0.08 0.28 0.13 0.37 0.23 11 6 -0.11 0.07 -0.07 0.02 0.06 -0.02 -0.02 -0.04 -0.04 12 6 0.11 -0.10 0.09 0.06 -0.01 -0.02 0.00 -0.04 0.06 13 6 -0.10 0.08 -0.06 0.00 -0.01 -0.07 0.02 0.05 0.03 14 1 -0.13 -0.01 0.33 0.01 0.02 0.04 0.12 0.36 0.22 15 1 0.23 -0.09 -0.24 0.07 0.01 -0.06 0.02 -0.01 -0.03 16 1 -0.13 -0.24 -0.25 -0.15 -0.08 0.09 0.12 -0.02 -0.22 17 1 0.07 0.34 0.11 -0.11 0.02 0.15 0.12 0.12 -0.07 18 1 0.30 0.12 -0.12 0.07 0.02 -0.06 0.00 -0.01 -0.02 19 1 -0.20 -0.21 0.21 -0.01 -0.05 0.01 -0.11 -0.32 -0.21 25 26 27 A A A Frequencies -- 1248.7288 1249.2700 1253.0077 Red. masses -- 1.2120 1.2267 1.0947 Frc consts -- 1.1135 1.1280 1.0127 IR Inten -- 0.4315 0.4777 0.0011 Raman Activ -- 6.7693 7.5477 14.1544 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.01 0.04 0.00 -0.02 0.00 0.00 0.00 2 6 0.03 0.04 0.00 0.01 -0.03 -0.04 -0.03 -0.01 0.03 3 6 0.05 -0.02 0.00 -0.05 0.01 0.01 0.00 0.00 0.00 4 6 -0.04 -0.04 0.00 0.00 0.03 0.04 0.03 0.01 -0.03 5 1 -0.03 -0.16 -0.06 -0.01 -0.16 -0.04 0.01 0.21 0.05 6 1 0.11 -0.04 0.11 0.26 -0.27 0.16 -0.29 0.23 -0.22 7 1 0.15 0.32 0.23 0.00 -0.15 -0.06 -0.13 -0.13 -0.14 8 1 -0.09 -0.10 -0.10 0.08 0.37 0.19 0.02 -0.18 -0.05 9 1 -0.31 0.18 -0.23 -0.09 0.15 -0.06 0.29 -0.23 0.22 10 1 -0.07 -0.05 -0.09 -0.05 -0.07 -0.08 0.10 0.11 0.15 11 6 0.03 0.02 0.04 0.01 -0.06 -0.01 0.03 -0.02 0.02 12 6 0.05 -0.01 -0.02 -0.05 0.00 0.03 0.00 0.00 0.00 13 6 -0.04 -0.02 -0.04 0.00 0.06 0.01 -0.03 0.02 -0.02 14 1 -0.03 -0.14 -0.13 0.02 -0.02 -0.08 -0.01 -0.13 -0.15 15 1 -0.08 -0.10 -0.02 0.08 0.34 0.24 -0.02 0.13 0.13 16 1 -0.34 -0.13 0.31 -0.06 0.01 0.11 -0.26 -0.08 0.27 17 1 0.13 0.08 -0.11 0.33 0.06 -0.36 0.27 0.08 -0.28 18 1 0.16 0.35 0.17 0.01 -0.11 -0.11 0.11 0.15 0.04 19 1 -0.08 -0.12 0.00 -0.09 -0.21 -0.09 -0.09 -0.16 -0.02 28 29 30 A A A Frequencies -- 1270.1509 1271.3854 1296.4527 Red. masses -- 1.3359 1.3338 1.5747 Frc consts -- 1.2698 1.2703 1.5594 IR Inten -- 0.2998 0.3148 0.0232 Raman Activ -- 1.9280 1.7668 0.4607 Depolar (P) -- 0.7500 0.7494 0.7500 Depolar (U) -- 0.8571 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 -0.01 0.01 0.05 -0.08 -0.08 -0.03 0.10 2 6 0.01 0.05 0.03 -0.01 -0.04 -0.02 0.01 0.00 -0.02 3 6 -0.06 0.02 0.00 0.00 -0.03 0.05 0.03 0.00 -0.02 4 6 -0.02 -0.05 -0.03 0.02 0.04 0.03 0.01 0.01 -0.01 5 1 -0.13 -0.38 -0.24 0.00 -0.01 -0.01 0.09 0.20 0.16 6 1 0.10 -0.15 0.04 -0.11 0.01 -0.12 -0.03 0.08 0.01 7 1 0.02 0.07 0.04 -0.11 -0.36 -0.22 0.04 0.23 0.11 8 1 -0.02 -0.06 -0.04 0.12 0.36 0.22 -0.10 -0.19 -0.14 9 1 0.14 -0.03 0.11 -0.09 0.16 -0.06 -0.06 -0.03 -0.05 10 1 0.12 0.38 0.23 0.00 -0.01 -0.01 -0.06 -0.24 -0.11 11 6 0.01 0.04 0.03 0.01 0.05 0.03 0.05 0.04 -0.03 12 6 -0.06 0.02 0.01 -0.01 -0.03 0.05 -0.11 -0.03 0.11 13 6 -0.02 -0.04 -0.02 -0.02 -0.06 -0.03 0.03 -0.01 -0.06 14 1 -0.13 -0.37 -0.22 -0.02 -0.06 -0.04 0.01 -0.06 -0.04 15 1 0.00 0.00 0.00 -0.13 -0.39 -0.23 0.01 0.00 -0.05 16 1 0.14 0.09 -0.06 0.09 -0.01 -0.17 0.39 0.12 -0.40 17 1 0.09 -0.05 -0.14 0.11 0.09 -0.08 0.38 0.11 -0.40 18 1 0.00 -0.01 0.00 0.13 0.38 0.24 0.02 0.04 -0.02 19 1 0.12 0.37 0.23 0.03 0.09 0.05 0.05 0.06 0.03 31 32 33 A A A Frequencies -- 1296.6370 1306.9274 1315.0866 Red. masses -- 1.5723 1.4673 2.0547 Frc consts -- 1.5575 1.4766 2.0936 IR Inten -- 0.0243 0.0008 0.2132 Raman Activ -- 0.4688 0.4948 0.0620 Depolar (P) -- 0.7489 0.1324 0.7397 Depolar (U) -- 0.8565 0.2338 0.8504 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.07 0.05 0.00 0.01 0.00 0.06 0.16 0.10 2 6 -0.05 0.01 -0.04 -0.02 -0.09 -0.05 -0.05 -0.08 -0.07 3 6 0.11 -0.08 0.08 0.01 0.04 0.02 0.01 0.02 0.01 4 6 -0.03 0.05 -0.01 -0.03 -0.08 -0.05 -0.02 -0.10 -0.05 5 1 -0.03 0.03 0.01 0.10 0.29 0.18 0.08 0.26 0.17 6 1 -0.38 0.30 -0.28 0.02 0.03 0.01 0.01 0.00 -0.02 7 1 -0.02 -0.03 -0.06 0.09 0.29 0.17 0.08 0.26 0.16 8 1 0.02 0.08 0.01 0.11 0.30 0.19 0.10 0.26 0.15 9 1 -0.38 0.31 -0.28 0.01 0.03 0.03 -0.02 -0.01 0.01 10 1 -0.04 0.00 -0.02 0.10 0.29 0.17 0.10 0.27 0.15 11 6 -0.02 0.01 -0.01 0.02 0.08 0.05 -0.05 -0.10 -0.05 12 6 -0.01 0.02 -0.03 -0.01 -0.04 -0.02 0.01 0.02 0.01 13 6 -0.01 0.02 0.00 0.03 0.07 0.04 -0.02 -0.09 -0.07 14 1 -0.09 -0.23 -0.10 -0.09 -0.27 -0.16 0.09 0.29 0.17 15 1 0.11 0.22 0.11 -0.10 -0.30 -0.18 0.11 0.30 0.19 16 1 -0.01 0.03 0.08 0.00 -0.03 -0.02 -0.02 0.01 -0.01 17 1 -0.05 -0.07 0.01 -0.01 -0.02 -0.02 0.01 -0.02 0.01 18 1 -0.05 -0.23 -0.16 -0.09 -0.26 -0.16 0.09 0.29 0.17 19 1 0.04 0.18 0.15 -0.09 -0.27 -0.17 0.10 0.28 0.18 34 35 36 A A A Frequencies -- 1501.0652 1501.1805 1503.5859 Red. masses -- 1.0860 1.0859 1.0837 Frc consts -- 1.4417 1.4418 1.4434 IR Inten -- 1.2540 1.2845 0.0191 Raman Activ -- 0.6493 0.3915 18.5184 Depolar (P) -- 0.7497 0.7497 0.7498 Depolar (U) -- 0.8569 0.8569 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 -0.03 0.02 -0.02 0.02 -0.01 0.01 -0.02 0.03 -0.01 3 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 4 6 -0.04 0.03 -0.03 0.02 -0.02 0.02 0.02 -0.01 0.01 5 1 0.05 -0.21 0.32 -0.02 0.13 -0.17 0.03 -0.18 0.23 6 1 -0.01 0.03 0.05 0.00 -0.01 -0.02 0.05 -0.13 -0.21 7 1 0.46 -0.13 -0.01 -0.25 0.08 0.01 -0.18 0.04 0.00 8 1 0.36 -0.12 -0.02 -0.21 0.06 0.00 0.28 -0.10 -0.02 9 1 0.04 0.04 0.00 -0.02 -0.02 0.00 -0.16 -0.20 0.01 10 1 0.06 -0.26 0.40 -0.04 0.13 -0.22 -0.03 0.08 -0.16 11 6 -0.02 -0.01 0.02 -0.04 -0.01 0.04 -0.02 0.00 0.03 12 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.03 0.02 13 6 -0.02 -0.01 0.02 -0.03 -0.01 0.03 0.03 0.01 -0.02 14 1 0.03 0.12 -0.19 0.05 0.21 -0.39 0.03 0.14 -0.28 15 1 0.21 -0.05 -0.06 0.42 -0.07 -0.11 0.30 -0.07 -0.09 16 1 0.01 0.01 0.01 0.00 0.00 -0.01 -0.22 -0.11 -0.24 17 1 0.00 0.02 0.00 0.00 0.00 0.00 0.07 -0.34 -0.03 18 1 0.25 -0.03 -0.06 0.41 -0.07 -0.11 -0.29 0.04 0.07 19 1 0.03 0.12 -0.23 0.06 0.22 -0.37 -0.04 -0.16 0.25 37 38 39 A A A Frequencies -- 1508.1233 1532.4805 1533.7265 Red. masses -- 1.0827 1.1250 1.1179 Frc consts -- 1.4508 1.5567 1.5493 IR Inten -- 0.0072 0.0776 0.0008 Raman Activ -- 36.9145 13.2001 8.1956 Depolar (P) -- 0.7458 0.7453 0.2212 Depolar (U) -- 0.8544 0.8541 0.3622 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 2 6 -0.03 0.02 -0.02 -0.02 0.01 -0.01 -0.03 0.02 -0.02 3 6 0.01 0.03 0.02 -0.01 -0.04 -0.03 -0.02 -0.05 -0.03 4 6 0.02 -0.01 0.02 0.02 -0.02 0.01 0.03 -0.02 0.02 5 1 0.04 -0.18 0.27 0.02 -0.11 0.15 0.03 -0.14 0.22 6 1 0.07 -0.20 -0.31 -0.07 0.18 0.30 -0.08 0.21 0.34 7 1 -0.24 0.07 0.01 -0.18 0.05 0.01 -0.24 0.07 0.02 8 1 0.31 -0.10 -0.02 0.17 -0.06 -0.01 0.25 -0.07 -0.01 9 1 -0.24 -0.29 0.01 0.23 0.28 -0.02 0.26 0.31 -0.02 10 1 -0.03 0.14 -0.21 -0.02 0.10 -0.16 -0.02 0.14 -0.21 11 6 0.02 0.00 -0.02 -0.02 -0.01 0.02 0.02 0.01 -0.02 12 6 -0.01 -0.03 -0.02 -0.02 -0.05 -0.03 0.01 0.04 0.02 13 6 -0.02 -0.01 0.02 0.02 0.01 -0.03 -0.02 0.00 0.02 14 1 -0.02 -0.11 0.19 0.02 0.11 -0.21 -0.02 -0.11 0.18 15 1 -0.21 0.03 0.05 0.22 -0.05 -0.06 -0.21 0.04 0.05 16 1 0.19 0.09 0.21 0.28 0.13 0.30 -0.21 -0.10 -0.23 17 1 -0.06 0.29 0.03 -0.09 0.42 0.03 0.07 -0.32 -0.03 18 1 0.21 -0.04 -0.05 -0.23 0.04 0.05 0.20 -0.04 -0.05 19 1 0.02 0.11 -0.19 -0.03 -0.12 0.20 0.02 0.10 -0.19 40 41 42 A A A Frequencies -- 3048.8713 3049.1702 3051.0499 Red. masses -- 1.0574 1.0574 1.0592 Frc consts -- 5.7913 5.7924 5.8093 IR Inten -- 77.9148 77.7872 3.6991 Raman Activ -- 3.2970 3.1316 3.2508 Depolar (P) -- 0.7036 0.7493 0.7265 Depolar (U) -- 0.8260 0.8567 0.8416 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.02 -0.02 0.00 0.00 0.00 -0.03 0.02 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.03 0.03 -0.03 0.01 -0.01 0.01 0.02 -0.01 0.01 5 1 0.43 -0.06 -0.14 -0.02 0.00 0.01 0.38 -0.06 -0.13 6 1 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.07 -0.06 0.03 7 1 -0.10 -0.25 0.46 0.02 0.06 -0.12 0.05 0.13 -0.25 8 1 -0.08 -0.21 0.38 0.01 0.03 -0.05 -0.08 -0.19 0.35 9 1 -0.01 0.00 0.01 0.00 0.00 -0.01 0.04 -0.03 -0.09 10 1 0.50 -0.07 -0.16 -0.09 0.01 0.03 -0.28 0.04 0.09 11 6 0.01 0.00 -0.01 0.03 0.01 -0.03 -0.03 -0.01 0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.01 0.00 0.00 0.03 0.01 -0.04 0.02 0.01 -0.02 14 1 -0.12 0.04 0.00 -0.42 0.15 -0.01 0.36 -0.13 0.01 15 1 0.02 -0.05 0.07 0.08 -0.25 0.36 -0.07 0.21 -0.31 16 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.04 -0.09 0.01 17 1 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.07 0.00 -0.07 18 1 0.01 -0.02 0.04 0.10 -0.30 0.43 0.05 -0.16 0.23 19 1 -0.08 0.03 0.00 -0.50 0.17 -0.01 -0.28 0.10 -0.01 43 44 45 A A A Frequencies -- 3055.4998 3073.3447 3075.0251 Red. masses -- 1.0579 1.0600 1.0604 Frc consts -- 5.8193 5.8989 5.9076 IR Inten -- 0.0500 108.9973 0.3074 Raman Activ -- 211.1228 25.9871 308.6829 Depolar (P) -- 0.1779 0.7037 0.0098 Depolar (U) -- 0.3021 0.8261 0.0195 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.02 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 3 6 0.00 -0.01 -0.01 -0.01 -0.04 -0.02 -0.01 -0.04 -0.02 4 6 -0.02 0.02 -0.02 0.00 0.00 0.00 0.01 -0.01 0.01 5 1 -0.32 0.05 0.10 0.06 -0.01 -0.02 0.11 -0.02 -0.03 6 1 0.11 0.10 -0.05 0.33 0.29 -0.14 0.36 0.31 -0.15 7 1 -0.06 -0.15 0.28 0.01 0.03 -0.05 0.02 0.05 -0.10 8 1 0.06 0.16 -0.29 -0.01 -0.03 0.05 -0.02 -0.05 0.10 9 1 -0.06 0.04 0.13 -0.19 0.13 0.40 -0.20 0.14 0.43 10 1 0.30 -0.04 -0.09 -0.06 0.01 0.02 -0.10 0.01 0.03 11 6 -0.02 -0.01 0.02 -0.01 0.00 0.01 0.01 0.00 -0.01 12 6 0.00 0.01 0.01 -0.01 -0.04 -0.02 0.01 0.04 0.02 13 6 0.02 0.01 -0.02 0.01 0.00 -0.01 -0.01 0.00 0.01 14 1 0.33 -0.11 0.00 0.07 -0.03 0.00 -0.10 0.04 0.00 15 1 -0.06 0.19 -0.28 -0.01 0.04 -0.06 0.02 -0.06 0.09 16 1 0.07 -0.15 0.02 -0.21 0.46 -0.07 0.18 -0.40 0.06 17 1 -0.12 0.00 -0.11 0.37 0.01 0.36 -0.32 -0.01 -0.31 18 1 0.06 -0.19 0.27 0.01 -0.04 0.06 -0.02 0.06 -0.09 19 1 -0.32 0.11 0.00 -0.07 0.02 0.00 0.10 -0.04 0.00 46 47 48 A A A Frequencies -- 3089.6348 3089.7436 3094.1076 Red. masses -- 1.1099 1.1099 1.1087 Frc consts -- 6.2424 6.2430 6.2536 IR Inten -- 20.2014 19.6762 0.0159 Raman Activ -- 10.1230 10.3079 0.1250 Depolar (P) -- 0.7496 0.7500 0.5878 Depolar (U) -- 0.8569 0.8571 0.7404 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.01 0.04 -0.01 0.00 0.01 -0.03 -0.01 0.04 3 6 0.03 0.01 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 4 6 -0.04 -0.01 0.04 -0.01 0.00 0.01 0.03 0.01 -0.03 5 1 0.38 -0.06 -0.11 0.13 -0.02 -0.04 0.35 -0.06 -0.10 6 1 -0.22 -0.20 0.09 -0.07 -0.06 0.03 -0.01 -0.01 0.00 7 1 0.07 0.21 -0.38 0.02 0.06 -0.10 -0.05 -0.16 0.30 8 1 0.06 0.20 -0.36 0.02 0.05 -0.09 0.06 0.18 -0.32 9 1 -0.12 0.10 0.27 -0.04 0.03 0.08 0.00 0.00 0.01 10 1 0.41 -0.06 -0.12 0.15 -0.03 -0.04 -0.33 0.05 0.09 11 6 0.01 -0.01 0.01 -0.04 0.03 -0.03 -0.03 0.03 -0.02 12 6 -0.01 0.01 -0.01 0.03 -0.02 0.02 0.00 0.00 0.00 13 6 0.01 -0.01 0.01 -0.04 0.03 -0.03 0.03 -0.02 0.02 14 1 -0.11 0.04 0.00 0.39 -0.13 0.00 0.33 -0.11 -0.01 15 1 -0.02 0.08 -0.12 0.06 -0.22 0.33 0.06 -0.20 0.29 16 1 0.04 -0.09 0.01 -0.12 0.29 -0.04 0.00 0.01 0.00 17 1 0.07 0.00 0.07 -0.23 -0.01 -0.22 -0.01 0.00 -0.01 18 1 -0.02 0.08 -0.12 0.06 -0.24 0.35 -0.05 0.19 -0.28 19 1 -0.10 0.03 0.00 0.41 -0.14 0.00 -0.32 0.10 0.00 49 50 51 A A A Frequencies -- 3100.5941 3123.5958 3123.6622 Red. masses -- 1.1080 1.1082 1.1082 Frc consts -- 6.2758 6.3707 6.3711 IR Inten -- 0.0030 65.3782 64.9721 Raman Activ -- 215.6585 65.4087 65.6708 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.01 -0.03 0.00 0.00 0.00 0.02 0.01 -0.02 3 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.06 0.02 -0.06 4 6 -0.03 -0.01 0.03 0.00 0.00 0.00 0.02 0.01 -0.02 5 1 -0.33 0.05 0.10 0.02 0.00 -0.01 -0.22 0.04 0.06 6 1 0.01 0.00 0.00 0.07 0.06 -0.03 -0.44 -0.40 0.17 7 1 0.05 0.16 -0.29 0.01 0.02 -0.04 -0.03 -0.11 0.20 8 1 -0.05 -0.17 0.30 0.01 0.02 -0.04 -0.03 -0.11 0.20 9 1 0.00 0.00 -0.01 0.04 -0.03 -0.08 -0.24 0.20 0.53 10 1 0.32 -0.05 -0.09 0.02 0.00 -0.01 -0.22 0.03 0.06 11 6 -0.03 0.03 -0.02 0.02 -0.02 0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.06 -0.04 0.04 0.01 -0.01 0.01 13 6 0.03 -0.03 0.02 0.02 -0.02 0.02 0.00 0.00 0.00 14 1 0.34 -0.11 0.00 -0.22 0.07 0.00 -0.04 0.01 0.00 15 1 0.05 -0.20 0.30 -0.03 0.13 -0.19 0.00 0.01 -0.02 16 1 0.00 0.00 0.00 -0.24 0.56 -0.07 -0.04 0.08 -0.01 17 1 0.00 0.00 0.00 -0.44 -0.03 -0.43 -0.07 0.00 -0.06 18 1 -0.05 0.20 -0.29 -0.03 0.13 -0.19 0.00 0.02 -0.02 19 1 -0.34 0.11 0.00 -0.22 0.07 0.00 -0.04 0.01 0.00 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 96.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 326.44851 944.30875 944.31046 X 0.27770 0.00195 0.96067 Y 0.81923 -0.52276 -0.23576 Z 0.50174 0.85248 -0.14677 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26532 0.09172 0.09172 Rotational constants (GHZ): 5.52841 1.91118 1.91117 2 imaginary frequencies ignored. Zero-point vibrational energy 456180.2 (Joules/Mol) 109.02968 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 386.45 506.73 509.38 682.93 1072.47 (Kelvin) 1073.22 1082.51 1134.50 1161.59 1194.66 1275.15 1276.22 1380.21 1387.12 1387.65 1413.31 1493.48 1589.15 1690.57 1709.37 1710.03 1795.99 1796.64 1797.42 1802.80 1827.46 1829.24 1865.30 1865.57 1880.37 1892.11 2159.70 2159.86 2163.32 2169.85 2204.89 2206.69 4386.64 4387.07 4389.77 4396.18 4421.85 4424.27 4445.29 4445.45 4451.73 4461.06 4494.15 4494.25 Zero-point correction= 0.173750 (Hartree/Particle) Thermal correction to Energy= 0.179058 Thermal correction to Enthalpy= 0.180002 Thermal correction to Gibbs Free Energy= 0.144780 Sum of electronic and zero-point Energies= -273.740382 Sum of electronic and thermal Energies= -273.735074 Sum of electronic and thermal Enthalpies= -273.734130 Sum of electronic and thermal Free Energies= -273.769353 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 112.361 22.263 74.132 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.599 Rotational 0.889 2.981 27.167 Vibrational 110.583 16.302 7.365 Vibration 1 0.673 1.731 1.605 Vibration 2 0.729 1.571 1.156 Vibration 3 0.730 1.567 1.148 Vibration 4 0.831 1.306 0.725 Q Log10(Q) Ln(Q) Total Bot 0.254724D-66 -66.593930 -153.338190 Total V=0 0.211491D+14 13.325291 30.682616 Vib (Bot) 0.356208D-79 -79.448297 -182.936464 Vib (Bot) 1 0.720040D+00 -0.142643 -0.328448 Vib (Bot) 2 0.523110D+00 -0.281407 -0.647964 Vib (Bot) 3 0.519765D+00 -0.284193 -0.654378 Vib (Bot) 4 0.353960D+00 -0.451045 -1.038570 Vib (V=0) 0.295749D+01 0.470924 1.084343 Vib (V=0) 1 0.137662D+01 0.138813 0.319629 Vib (V=0) 2 0.122363D+01 0.087651 0.201824 Vib (V=0) 3 0.122122D+01 0.086793 0.199849 Vib (V=0) 4 0.111261D+01 0.046342 0.106706 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.370253D+08 7.568499 17.427113 Rotational 0.193138D+06 5.285868 12.171161 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066484 -0.000028985 0.000061387 2 6 0.000027976 -0.000038974 0.000280719 3 6 -0.000113068 0.000034936 -0.000071045 4 6 0.000182096 0.000000834 0.000028052 5 1 0.000000699 -0.000021591 -0.000066873 6 1 -0.000044802 0.000026253 -0.000061082 7 1 -0.000008082 -0.000038475 0.000008248 8 1 0.000015124 0.000037604 -0.000066854 9 1 -0.000057579 -0.000036812 -0.000052247 10 1 -0.000025550 0.000013515 0.000005140 11 6 -0.000114417 -0.000242081 -0.000145629 12 6 0.000071951 0.000024800 0.000054487 13 6 -0.000150310 0.000204051 -0.000141092 14 1 0.000005364 0.000050225 0.000033381 15 1 0.000000094 0.000081632 0.000015016 16 1 0.000032270 -0.000007085 0.000084690 17 1 0.000072451 -0.000011642 0.000031614 18 1 0.000008603 -0.000039209 0.000017814 19 1 0.000030694 -0.000008994 -0.000015727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280719 RMS 0.000082152 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000066( 1) -0.000029( 20) 0.000061( 39) 2 C 0.000028( 2) -0.000039( 21) 0.000281( 40) 3 C -0.000113( 3) 0.000035( 22) -0.000071( 41) 4 C 0.000182( 4) 0.000001( 23) 0.000028( 42) 5 H 0.000001( 5) -0.000022( 24) -0.000067( 43) 6 H -0.000045( 6) 0.000026( 25) -0.000061( 44) 7 H -0.000008( 7) -0.000038( 26) 0.000008( 45) 8 H 0.000015( 8) 0.000038( 27) -0.000067( 46) 9 H -0.000058( 9) -0.000037( 28) -0.000052( 47) 10 H -0.000026( 10) 0.000014( 29) 0.000005( 48) 11 C -0.000114( 11) -0.000242( 30) -0.000146( 49) 12 C 0.000072( 12) 0.000025( 31) 0.000054( 50) 13 C -0.000150( 13) 0.000204( 32) -0.000141( 51) 14 H 0.000005( 14) 0.000050( 33) 0.000033( 52) 15 H 0.000000( 15) 0.000082( 34) 0.000015( 53) 16 H 0.000032( 16) -0.000007( 35) 0.000085( 54) 17 H 0.000072( 17) -0.000012( 36) 0.000032( 55) 18 H 0.000009( 18) -0.000039( 37) 0.000018( 56) 19 H 0.000031( 19) -0.000009( 38) -0.000016( 57) ------------------------------------------------------------------------ Internal Forces: Max 0.000280719 RMS 0.000082152 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 --- -0.00061 -0.00056 0.00485 0.01068 0.01080 Eigenvalues --- 0.02585 0.02586 0.02737 0.02882 0.03210 Eigenvalues --- 0.04487 0.05044 0.05050 0.05317 0.05581 Eigenvalues --- 0.05740 0.05745 0.05995 0.07003 0.07193 Eigenvalues --- 0.08773 0.11527 0.11888 0.12538 0.12547 Eigenvalues --- 0.14284 0.14294 0.15910 0.18972 0.21257 Eigenvalues --- 0.25770 0.25773 0.27093 0.35551 0.35565 Eigenvalues --- 0.38122 0.52419 0.52437 0.63048 0.71414 Eigenvalues --- 0.71596 0.71601 0.72193 0.73613 0.74297 Eigenvalues --- 0.74328 0.84075 0.87124 0.87202 0.94918 Eigenvalues --- 0.94934 Eigenvalue 1 out of range, new value = 0.000615 Eigenvector: 1 X1 0.04892 Y1 0.00466 Z1 -0.04919 X2 -0.05481 Y2 0.00732 Z2 -0.04506 X3 -0.05426 Y3 -0.01144 Z3 0.05460 X4 0.04532 Y4 0.00668 Z4 0.05475 X5 -0.06873 Y5 0.01612 Z5 -0.07691 X6 -0.07050 Y6 -0.02408 Z6 0.09552 X7 0.07012 Y7 0.01496 Z7 0.09438 X8 -0.09468 Y8 0.01601 Z8 -0.06906 X9 -0.09547 Y9 -0.02408 Z9 0.07137 X10 0.07645 Y10 0.01493 Z10 0.06888 X11 0.07977 Y11 -0.00044 Z11 -0.07371 X12 -0.12579 Y12 -0.00471 Z12 0.12613 X13 0.07302 Y13 -0.00047 Z13 -0.07990 X14 0.10681 Y14 0.18420 Z14 -0.23710 X15 0.24623 Y15 -0.18534 Z15 -0.09843 X16 -0.07213 Y16 -0.00752 Z16 0.46086 X17 -0.45951 Y17 -0.00780 Z17 0.07411 X18 0.09674 Y18 -0.18424 Z18 -0.24570 X19 0.23486 Y19 0.18293 Z19 -0.10763 Eigenvalue 2 out of range, new value = 0.000558 Eigenvector: 1 X1 0.00345 Y1 -0.07008 Z1 -0.00315 X2 -0.00376 Y2 -0.10791 Z2 -0.00287 X3 -0.00351 Y3 0.17866 Z3 0.00359 X4 0.00298 Y4 -0.10894 Z4 0.00359 X5 -0.20403 Y5 -0.24088 Z5 0.05438 X6 -0.19926 Y6 0.37772 Z6 -0.18792 X7 0.06597 Y7 -0.24439 Z7 -0.19570 X8 0.19368 Y8 -0.24126 Z8 -0.06393 X9 0.18731 Y9 0.37686 Z9 0.19802 X10 -0.05475 Y10 -0.24338 Z10 0.20555 X11 -0.04502 Y11 0.00674 Z11 -0.05554 X12 -0.00825 Y12 0.07713 Z12 0.00796 X13 0.05479 Y13 0.00631 Z13 0.04574 X14 -0.07072 Y14 0.01846 Z14 -0.09401 X15 -0.06131 Y15 -0.00638 Z15 -0.08464 X16 -0.00482 Y16 0.11788 Z16 0.02937 X17 -0.02954 Y17 0.11848 Z17 0.00465 X18 0.08322 Y18 -0.00485 Z18 0.06327 X19 0.09257 Y19 0.01604 Z19 0.07263 Angle between quadratic step and forces= 83.48 degrees. Linear search not attempted -- first point. TrRot= 0.000019 -0.000007 0.000001 -0.000014 -0.000020 -0.000014 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00002 0.00007 0.00000 0.00061 0.00063 0.00061 Y1 0.00002 -0.00003 0.00000 -0.00119 -0.00120 -0.00118 Z1 0.00002 0.00006 0.00000 -0.00040 -0.00040 -0.00038 X2 0.02309 0.00003 0.00000 -0.00062 -0.00066 0.02243 Y2 0.00018 -0.00004 0.00000 -0.00261 -0.00262 -0.00244 Z2 2.94217 0.00028 0.00000 -0.00004 -0.00003 2.94214 X3 2.96027 -0.00011 0.00000 -0.00104 -0.00108 2.95920 Y3 0.00010 0.00003 0.00000 0.00342 0.00333 0.00343 Z3 2.94722 -0.00007 0.00000 0.00010 0.00016 2.94739 X4 2.94221 0.00018 0.00000 0.00081 0.00083 2.94303 Y4 -0.00001 0.00000 0.00000 -0.00164 -0.00172 -0.00174 Z4 0.01009 0.00003 0.00000 0.00044 0.00050 0.01059 X5 -0.84517 0.00000 0.00000 -0.00544 -0.00546 -0.85063 Y5 1.67569 -0.00002 0.00000 -0.00558 -0.00556 1.67013 Z5 3.79707 -0.00007 0.00000 0.00047 0.00045 3.79752 X6 3.82291 -0.00004 0.00000 -0.00540 -0.00541 3.81751 Y6 1.67215 0.00003 0.00000 0.00742 0.00731 1.67946 Z6 3.80604 -0.00006 0.00000 -0.00353 -0.00345 3.80259 X7 3.79329 -0.00001 0.00000 0.00202 0.00210 3.79539 Y7 1.67539 -0.00004 0.00000 -0.00409 -0.00420 1.67119 Z7 -0.86215 0.00001 0.00000 -0.00284 -0.00276 -0.86491 X8 -0.84536 0.00002 0.00000 0.00323 0.00312 -0.84224 Y8 -1.67519 0.00004 0.00000 -0.00578 -0.00577 -1.68096 Z8 3.79717 -0.00007 0.00000 -0.00288 -0.00290 3.79427 X9 3.82292 -0.00006 0.00000 0.00204 0.00194 3.82486 Y9 -1.67194 -0.00004 0.00000 0.00663 0.00651 -1.66542 Z9 3.80606 -0.00005 0.00000 0.00316 0.00324 3.80930 X10 3.79332 -0.00003 0.00000 -0.00019 -0.00020 3.79312 Y10 -1.67549 0.00001 0.00000 -0.00397 -0.00408 -1.67957 Z10 -0.86195 0.00001 0.00000 0.00415 0.00423 -0.85772 X11 -1.48271 -0.00011 0.00000 -0.00039 -0.00040 -1.48311 Y11 -2.06878 -0.00024 0.00000 -0.00022 -0.00019 -2.06897 Z11 -1.47595 -0.00015 0.00000 -0.00157 -0.00160 -1.47755 X12 -2.96018 0.00007 0.00000 -0.00071 -0.00064 -2.96082 Y12 -0.00015 0.00002 0.00000 0.00145 0.00152 0.00137 Z12 -2.94731 0.00005 0.00000 0.00166 0.00160 -2.94571 X13 -1.48267 -0.00015 0.00000 0.00159 0.00170 -1.48097 Y13 2.06866 0.00020 0.00000 0.00070 0.00074 2.06939 Z13 -1.47622 -0.00014 0.00000 -0.00019 -0.00022 -1.47644 X14 -0.29198 0.00001 0.00000 -0.00061 -0.00063 -0.29261 Y14 -3.28753 0.00005 0.00000 0.00115 0.00115 -3.28638 Z14 -2.65448 0.00003 0.00000 -0.00289 -0.00290 -2.65738 X15 -2.65631 0.00000 0.00000 0.00011 0.00005 -2.65626 Y15 -3.28712 0.00008 0.00000 -0.00020 -0.00014 -3.28725 Z15 -0.27997 0.00002 0.00000 -0.00131 -0.00137 -0.28133 X16 -5.00256 0.00003 0.00000 0.00003 0.00011 -5.00245 Y16 -0.00018 -0.00001 0.00000 0.00192 0.00205 0.00187 Z16 -2.62147 0.00008 0.00000 0.00597 0.00587 -2.61560 X17 -2.64288 0.00007 0.00000 -0.00348 -0.00336 -2.64624 Y17 -0.00021 -0.00001 0.00000 0.00189 0.00195 0.00174 Z17 -4.99103 0.00003 0.00000 0.00131 0.00125 -4.98978 X18 -0.29198 0.00001 0.00000 0.00302 0.00318 -0.28881 Y18 3.28719 -0.00004 0.00000 -0.00209 -0.00209 3.28510 Z18 -2.65500 0.00002 0.00000 -0.00142 -0.00142 -2.65642 X19 -2.65617 0.00003 0.00000 0.00408 0.00419 -2.65198 Y19 3.28720 -0.00001 0.00000 0.00293 0.00299 3.29019 Z19 -0.28034 -0.00002 0.00000 -0.00021 -0.00026 -0.28060 Item Value Threshold Converged? 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,-0.00001502,-0.00003227,0.00000709,-0.00008469,-0.00007245,0.00001164 ,-0.00003161,-0.00000860,0.00003921,-0.00001781,-0.00003069,0.00000899 ,0.00001573|||@ WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 1 hours 14 minutes 24.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 18:01:47 2010.