Entering Gaussian System, Link 0=g03 Input=a0024.gjf Output=a0024.log Initial command: l1.exe .\gxx.inp a0024.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4816. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 16-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------------------- Ethylenetetracarbonitrile ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.36832 -0.57808 -0.03194 C 1.7978 -0.55414 -0.03057 N 2.96055 -0.55644 -0.03071 C -0.3683 0.57804 0.03217 C -0.25915 -1.86073 -0.10328 N -0.74961 -2.91335 -0.16204 C -1.79779 0.55411 0.03062 N -2.96054 0.55653 0.03037 C 0.25916 1.8607 0.10338 N 0.74957 2.91334 0.16205 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 0.368319 -0.578082 -0.031942 2 6 0 1.797803 -0.554137 -0.030572 3 7 0 2.960555 -0.556438 -0.030705 4 6 0 -0.368304 0.578036 0.032169 5 6 0 -0.259152 -1.860731 -0.103277 6 7 0 -0.749607 -2.913346 -0.162044 7 6 0 -1.797789 0.554114 0.030620 8 7 0 -2.960541 0.556534 0.030373 9 6 0 0.259156 1.860697 0.103381 10 7 0 0.749565 2.913339 0.162051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429685 0.000000 3 N 2.592327 1.162755 0.000000 4 C 1.372346 2.444948 3.517426 0.000000 5 C 1.429684 2.437937 3.474616 2.444963 0.000000 6 N 2.592324 3.474542 4.397450 3.517508 1.162755 7 C 2.444955 3.763010 4.886606 1.429686 2.866497 8 N 3.517463 4.886628 6.025098 2.592327 3.627469 9 C 2.444969 2.866497 3.627406 1.429684 3.763027 10 N 3.517528 3.627575 4.118857 2.592323 4.886681 6 7 8 9 10 6 N 0.000000 7 C 3.627545 0.000000 8 N 4.118898 1.162755 0.000000 9 C 4.886670 2.437924 3.474568 0.000000 10 N 6.025181 3.474512 4.397358 1.162755 0.000000 Stoichiometry C6N4 Framework group C1[X(C6N4)] Deg. of freedom 24 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 0.686191 0.000625 0.000135 2 6 0 1.432132 1.220285 -0.000007 3 7 0 2.057300 2.200674 -0.000161 4 6 0 -0.686154 -0.000630 0.000094 5 6 0 1.434389 -1.217650 0.000157 6 7 0 2.061538 -2.196774 -0.000053 7 6 0 -1.432106 -1.220285 0.000056 8 7 0 -2.057358 -2.200621 -0.000176 9 6 0 -1.434364 1.217639 -0.000052 10 7 0 -2.061554 2.196735 0.000061 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4772768 1.4544709 0.7328926 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.296712396713 0.001180847412 0.000255227539 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 1.296712396713 0.001180847412 0.000255227539 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 1.296712396713 0.001180847412 0.000255227539 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.296712396713 0.001180847412 0.000255227539 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.706336537303 2.306004838838 -0.000013340950 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.706336537303 2.306004838838 -0.000013340950 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.706336537303 2.306004838838 -0.000013340950 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.706336537303 2.306004838838 -0.000013340950 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 3.887734334518 4.158671095019 -0.000303709617 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N3 Shell 10 SP 3 bf 32 - 35 3.887734334518 4.158671095019 -0.000303709617 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N3 Shell 11 SP 1 bf 36 - 39 3.887734334518 4.158671095019 -0.000303709617 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 3.887734334518 4.158671095019 -0.000303709617 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.296644032136 -0.001191043804 0.000178194671 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.296644032136 -0.001191043804 0.000178194671 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.296644032136 -0.001191043804 0.000178194671 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.296644032136 -0.001191043804 0.000178194671 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.710602600527 -2.301025595434 0.000296859787 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.710602600527 -2.301025595434 0.000296859787 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.710602600527 -2.301025595434 0.000296859787 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.710602600527 -2.301025595434 0.000296859787 0.8000000000D+00 0.1000000000D+01 Atom N6 Shell 21 S 6 bf 76 - 76 3.895741863113 -4.151301039727 -0.000100243691 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N6 Shell 22 SP 3 bf 77 - 80 3.895741863113 -4.151301039727 -0.000100243691 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N6 Shell 23 SP 1 bf 81 - 84 3.895741863113 -4.151301039727 -0.000100243691 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N6 Shell 24 D 1 bf 85 - 90 3.895741863113 -4.151301039727 -0.000100243691 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 -2.706288815034 -2.306004115573 0.000106446801 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 26 SP 3 bf 92 - 95 -2.706288815034 -2.306004115573 0.000106446801 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 27 SP 1 bf 96 - 99 -2.706288815034 -2.306004115573 0.000106446801 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 -2.706288815034 -2.306004115573 0.000106446801 0.8000000000D+00 0.1000000000D+01 Atom N8 Shell 29 S 6 bf 106 - 106 -3.887843471008 -4.158570893519 -0.000332964168 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N8 Shell 30 SP 3 bf 107 - 110 -3.887843471008 -4.158570893519 -0.000332964168 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N8 Shell 31 SP 1 bf 111 - 114 -3.887843471008 -4.158570893519 -0.000332964168 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N8 Shell 32 D 1 bf 115 - 120 -3.887843471008 -4.158570893519 -0.000332964168 0.8000000000D+00 0.1000000000D+01 Atom C9 Shell 33 S 6 bf 121 - 121 -2.710554707095 2.301003477869 -0.000097790049 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 34 SP 3 bf 122 - 125 -2.710554707095 2.301003477869 -0.000097790049 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 35 SP 1 bf 126 - 129 -2.710554707095 2.301003477869 -0.000097790049 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 36 D 1 bf 130 - 135 -2.710554707095 2.301003477869 -0.000097790049 0.8000000000D+00 0.1000000000D+01 Atom N10 Shell 37 S 6 bf 136 - 136 -3.895773281147 4.151227915963 0.000114976504 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N10 Shell 38 SP 3 bf 137 - 140 -3.895773281147 4.151227915963 0.000114976504 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N10 Shell 39 SP 1 bf 141 - 144 -3.895773281147 4.151227915963 0.000114976504 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N10 Shell 40 D 1 bf 145 - 150 -3.895773281147 4.151227915963 0.000114976504 0.8000000000D+00 0.1000000000D+01 There are 150 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. 150 basis functions, 280 primitive gaussians, 150 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.6974667589 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -447.518338460 A.U. after 13 cycles Convg = 0.4459D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 150 NOA= 32 NOB= 32 NVA= 118 NVB= 118 **** Warning!!: The largest alpha MO coefficient is 0.12358618D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 33 IRICut= 33 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 30 vectors were produced by pass 5. 18 vectors were produced by pass 6. 5 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.48D-15 Conv= 1.00D-12. Inverted reduced A of dimension 204 with in-core refinement. Isotropic polarizability for W= 0.000000 81.38 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. 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0.77255 0.78523 0.79362 Alpha virt. eigenvalues -- 0.81639 0.82138 0.84753 0.86656 0.87273 Alpha virt. eigenvalues -- 0.92857 0.94638 0.95028 0.97367 1.07814 Alpha virt. eigenvalues -- 1.13110 1.19388 1.22485 1.22919 1.28396 Alpha virt. eigenvalues -- 1.36210 1.38326 1.40418 1.44441 1.44685 Alpha virt. eigenvalues -- 1.45934 1.46350 1.46786 1.48957 1.49762 Alpha virt. eigenvalues -- 1.52845 1.57496 1.62684 1.65204 1.67123 Alpha virt. eigenvalues -- 1.68682 1.72353 1.73011 1.74369 1.82914 Alpha virt. eigenvalues -- 1.86201 1.87322 1.88375 1.90464 1.91235 Alpha virt. eigenvalues -- 1.91376 1.92726 1.94988 1.95411 1.96572 Alpha virt. eigenvalues -- 1.97933 1.98797 2.03000 2.17715 2.19795 Alpha virt. eigenvalues -- 2.31522 2.44686 2.55594 2.61996 2.66437 Alpha virt. eigenvalues -- 2.67550 2.69985 2.72413 2.73160 2.73973 Alpha virt. eigenvalues -- 2.83385 2.86511 2.87121 3.08224 3.09444 Alpha virt. eigenvalues -- 3.22775 3.31774 3.46937 3.89093 3.98272 Alpha virt. eigenvalues -- 4.02980 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3PZ 0.33924 100 4XX -0.01332 101 4YY 0.00636 102 4ZZ -0.02760 103 4XY 0.01096 104 4XZ 0.00416 105 4YZ 0.00943 106 8 N 1S 1.99291 107 2S 0.85957 108 2PX 0.73053 109 2PY 0.86247 110 2PZ 0.63620 111 3S 1.17060 112 3PX 0.39687 113 3PY 0.42215 114 3PZ 0.37334 115 4XX -0.01611 116 4YY -0.01211 117 4ZZ -0.02005 118 4XY 0.01166 119 4XZ 0.00402 120 4YZ 0.00991 121 9 C 1S 1.99226 122 2S 0.72485 123 2PX 0.67046 124 2PY 0.74836 125 2PZ 0.61305 126 3S 0.35487 127 3PX 0.22340 128 3PY 0.02481 129 3PZ 0.33924 130 4XX -0.01324 131 4YY 0.00628 132 4ZZ -0.02760 133 4XY 0.01096 134 4XZ 0.00419 135 4YZ 0.00941 136 10 N 1S 1.99291 137 2S 0.85957 138 2PX 0.73106 139 2PY 0.86195 140 2PZ 0.63620 141 3S 1.17060 142 3PX 0.39697 143 3PY 0.42205 144 3PZ 0.37334 145 4XX -0.01609 146 4YY -0.01212 147 4ZZ -0.02005 148 4XY 0.01165 149 4XZ 0.00404 150 4YZ 0.00989 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.940928 0.249401 -0.096445 0.576489 0.249385 -0.096448 2 C 0.249401 4.737928 0.827034 -0.014495 -0.083352 -0.003515 3 N -0.096445 0.827034 6.698773 -0.000437 -0.003511 -0.000112 4 C 0.576489 -0.014495 -0.000437 4.940922 -0.014474 -0.000433 5 C 0.249385 -0.083352 -0.003511 -0.014474 4.737922 0.827039 6 N -0.096448 -0.003515 -0.000112 -0.000433 0.827039 6.698772 7 C -0.014490 0.005198 -0.000092 0.249403 -0.034227 -0.002575 8 N -0.000435 -0.000092 0.000000 -0.096446 -0.002575 -0.000681 9 C -0.014475 -0.034227 -0.002575 0.249394 0.005195 -0.000092 10 N -0.000432 -0.002575 -0.000681 -0.096449 -0.000092 0.000000 7 8 9 10 1 C -0.014490 -0.000435 -0.014475 -0.000432 2 C 0.005198 -0.000092 -0.034227 -0.002575 3 N -0.000092 0.000000 -0.002575 -0.000681 4 C 0.249403 -0.096446 0.249394 -0.096449 5 C -0.034227 -0.002575 0.005195 -0.000092 6 N -0.002575 -0.000681 -0.000092 0.000000 7 C 4.737933 0.827036 -0.083368 -0.003516 8 N 0.827036 6.698774 -0.003513 -0.000112 9 C -0.083368 -0.003513 4.737924 0.827040 10 N -0.003516 -0.000112 0.827040 6.698775 Mulliken atomic charges: 1 1 C 0.206522 2 C 0.318695 3 N -0.421955 4 C 0.206526 5 C 0.318689 6 N -0.421957 7 C 0.318698 8 N -0.421956 9 C 0.318696 10 N -0.421958 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.206522 2 C 0.318695 3 N -0.421955 4 C 0.206526 5 C 0.318689 6 N -0.421957 7 C 0.318698 8 N -0.421956 9 C 0.318696 10 N -0.421958 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.317872 2 C -0.038154 3 N -0.120781 4 C 0.317875 5 C -0.038161 6 N -0.120776 7 C -0.038159 8 N -0.120778 9 C -0.038165 10 N -0.120773 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.317872 2 C -0.038154 3 N -0.120781 4 C 0.317875 5 C -0.038161 6 N -0.120776 7 C -0.038159 8 N -0.120778 9 C -0.038165 10 N -0.120773 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1371.3887 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0007 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5379 YY= -72.5036 ZZ= -51.7240 XY= 0.0077 XZ= 0.0005 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6161 YY= -9.5817 ZZ= 11.1978 XY= 0.0077 XZ= 0.0005 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0016 YYY= -0.0003 ZZZ= -0.0005 XYY= -0.0006 XXY= 0.0004 XXZ= 0.0025 XZZ= -0.0001 YZZ= 0.0000 YYZ= 0.0030 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -967.1104 YYYY= -1020.1403 ZZZZ= -47.4010 XXXY= 0.2620 XXXZ= 0.0018 YYYX= -0.1932 YYYZ= -0.0033 ZZZX= -0.0003 ZZZY= 0.0005 XXYY= -410.6229 XXZZ= -153.8619 YYZZ= -151.8632 XXYZ= -0.0028 YYXZ= 0.0023 ZZXY= 0.0001 N-N= 3.746974667589D+02 E-N=-1.787931460743D+03 KE= 4.433452980858D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.41043 21.96325 2 (A)--O -14.41043 21.96355 3 (A)--O -14.41043 21.96336 4 (A)--O -14.41043 21.96353 5 (A)--O -10.36229 15.87679 6 (A)--O -10.36164 15.88850 7 (A)--O -10.29925 15.87753 8 (A)--O -10.29924 15.87647 9 (A)--O -10.29924 15.87634 10 (A)--O -10.29923 15.87235 11 (A)--O -0.99534 1.94690 12 (A)--O -0.97385 2.25408 13 (A)--O -0.96858 2.29576 14 (A)--O -0.96553 2.32910 15 (A)--O -0.92278 1.98470 16 (A)--O -0.81235 1.75620 17 (A)--O -0.70114 1.51618 18 (A)--O -0.63346 1.55736 19 (A)--O -0.61001 1.88498 20 (A)--O -0.49911 1.06959 21 (A)--O -0.43377 1.31060 22 (A)--O -0.43146 1.93617 23 (A)--O -0.42712 2.08230 24 (A)--O -0.42629 2.02549 25 (A)--O -0.41961 2.02942 26 (A)--O -0.40848 1.46541 27 (A)--O -0.40534 1.42610 28 (A)--O -0.40508 1.58473 29 (A)--O -0.40008 1.50917 30 (A)--O -0.39905 1.47072 31 (A)--O -0.38572 1.56823 32 (A)--O -0.33520 1.54780 33 (A)--V -0.18225 1.60671 34 (A)--V -0.06743 1.77971 35 (A)--V -0.05455 1.77435 36 (A)--V -0.02597 1.87559 37 (A)--V -0.02596 1.72730 38 (A)--V -0.00300 1.85838 39 (A)--V 0.03507 2.04558 40 (A)--V 0.03822 1.86418 41 (A)--V 0.10141 1.94170 42 (A)--V 0.10264 1.82669 43 (A)--V 0.11292 2.38288 44 (A)--V 0.13729 2.18969 45 (A)--V 0.23332 1.99299 46 (A)--V 0.29679 1.84512 47 (A)--V 0.31417 1.89405 48 (A)--V 0.32575 2.33454 49 (A)--V 0.41297 2.26794 50 (A)--V 0.41555 1.91919 51 (A)--V 0.43250 2.46182 52 (A)--V 0.45254 2.01857 53 (A)--V 0.49267 1.95600 54 (A)--V 0.49405 1.95853 55 (A)--V 0.51618 1.93145 56 (A)--V 0.51632 1.67506 57 (A)--V 0.53656 2.02077 58 (A)--V 0.58254 2.08664 59 (A)--V 0.60161 1.74197 60 (A)--V 0.60334 2.27579 61 (A)--V 0.61088 2.13372 62 (A)--V 0.61718 1.74675 63 (A)--V 0.61772 1.78907 64 (A)--V 0.63052 1.82218 65 (A)--V 0.64420 2.03750 66 (A)--V 0.68018 2.41151 67 (A)--V 0.70993 2.53414 68 (A)--V 0.71049 2.51326 69 (A)--V 0.74768 2.68324 70 (A)--V 0.77255 2.47947 71 (A)--V 0.78523 2.58403 72 (A)--V 0.79362 2.42531 73 (A)--V 0.81639 2.59758 74 (A)--V 0.82138 2.57244 75 (A)--V 0.84753 3.45117 76 (A)--V 0.86656 2.15226 77 (A)--V 0.87273 2.28604 78 (A)--V 0.92857 3.61350 79 (A)--V 0.94638 2.46158 80 (A)--V 0.95028 3.70727 81 (A)--V 0.97367 3.83853 82 (A)--V 1.07814 2.88341 83 (A)--V 1.13110 3.00304 84 (A)--V 1.19388 2.47763 85 (A)--V 1.22485 2.68242 86 (A)--V 1.22919 2.51709 87 (A)--V 1.28396 2.64038 88 (A)--V 1.36210 2.80728 89 (A)--V 1.38326 2.69219 90 (A)--V 1.40418 2.58728 91 (A)--V 1.44441 2.59913 92 (A)--V 1.44685 2.60857 93 (A)--V 1.45934 2.61998 94 (A)--V 1.46350 2.62307 95 (A)--V 1.46786 2.64117 96 (A)--V 1.48957 2.75042 97 (A)--V 1.49762 2.71998 98 (A)--V 1.52845 2.75664 99 (A)--V 1.57496 2.88511 100 (A)--V 1.62684 2.99515 101 (A)--V 1.65204 3.06164 102 (A)--V 1.67123 2.90999 103 (A)--V 1.68682 3.00425 104 (A)--V 1.72353 3.05711 105 (A)--V 1.73011 3.10476 106 (A)--V 1.74369 3.22092 107 (A)--V 1.82914 3.16980 108 (A)--V 1.86201 3.03541 109 (A)--V 1.87322 3.18212 110 (A)--V 1.88375 3.07419 111 (A)--V 1.90464 3.64931 112 (A)--V 1.91235 3.11564 113 (A)--V 1.91376 3.10340 114 (A)--V 1.92726 3.47497 115 (A)--V 1.94988 3.18468 116 (A)--V 1.95411 3.21638 117 (A)--V 1.96572 3.37872 118 (A)--V 1.97933 3.22355 119 (A)--V 1.98797 3.33233 120 (A)--V 2.03000 3.46639 121 (A)--V 2.17715 3.88710 122 (A)--V 2.19795 3.59880 123 (A)--V 2.31522 3.89983 124 (A)--V 2.44686 4.13222 125 (A)--V 2.55594 3.93999 126 (A)--V 2.61996 4.06239 127 (A)--V 2.66437 4.30936 128 (A)--V 2.67550 4.53042 129 (A)--V 2.69985 4.12740 130 (A)--V 2.72413 4.15488 131 (A)--V 2.73160 4.70389 132 (A)--V 2.73973 4.63658 133 (A)--V 2.83385 4.27854 134 (A)--V 2.86511 5.09406 135 (A)--V 2.87121 4.60267 136 (A)--V 3.08224 5.24034 137 (A)--V 3.09444 6.21263 138 (A)--V 3.22775 6.39915 139 (A)--V 3.31774 6.25509 140 (A)--V 3.46937 6.60384 141 (A)--V 3.89093 10.16659 142 (A)--V 3.98272 10.12883 143 (A)--V 4.02980 10.38900 144 (A)--V 4.03244 10.01109 145 (A)--V 4.19881 9.95962 146 (A)--V 4.30183 10.90886 147 (A)--V 4.40131 10.95325 148 (A)--V 4.45143 10.03598 149 (A)--V 4.51341 11.23148 150 (A)--V 4.85959 10.44083 Total kinetic energy from orbitals= 4.433452980858D+02 Exact polarizability: 109.418 0.004 103.428 -0.001 0.002 31.303 Approx polarizability: 213.337 0.011 196.829 -0.003 0.009 46.102 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009086 0.000014081 0.000000747 2 6 -0.000068148 -0.000004961 0.000001109 3 7 0.000063639 -0.000002018 0.000000868 4 6 0.000008919 -0.000014704 -0.000007757 5 6 0.000040224 0.000055669 -0.000006509 6 7 -0.000029294 -0.000056211 0.000003889 7 6 0.000067926 0.000008789 -0.000007461 8 7 -0.000063116 -0.000000698 0.000006057 9 6 -0.000041380 -0.000056013 0.000013454 10 7 0.000030316 0.000056066 -0.000004397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068148 RMS 0.000034658 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000009( 1) 0.000014( 11) 0.000001( 21) 2 C -0.000068( 2) -0.000005( 12) 0.000001( 22) 3 N 0.000064( 3) -0.000002( 13) 0.000001( 23) 4 C 0.000009( 4) -0.000015( 14) -0.000008( 24) 5 C 0.000040( 5) 0.000056( 15) -0.000007( 25) 6 N -0.000029( 6) -0.000056( 16) 0.000004( 26) 7 C 0.000068( 7) 0.000009( 17) -0.000007( 27) 8 N -0.000063( 8) -0.000001( 18) 0.000006( 28) 9 C -0.000041( 9) -0.000056( 19) 0.000013( 29) 10 N 0.000030( 10) 0.000056( 20) -0.000004( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000068148 RMS 0.000034658 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. 150 basis functions, 280 primitive gaussians, 150 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.6974667589 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 The nuclear repulsion energy is now 374.6974667589 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) = -447.518533735 A.U. after 10 cycles Convg = 0.6032D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 150 NOA= 32 NOB= 32 NVA= 118 NVB= 118 **** Warning!!: The largest alpha MO coefficient is 0.12531071D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 7.82D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 81.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41233 -14.41232 -14.40856 -14.40856 -10.36261 Alpha occ. eigenvalues -- -10.36132 -10.30194 -10.30192 -10.29657 -10.29656 Alpha occ. eigenvalues -- -0.99553 -0.97371 -0.96992 -0.96421 -0.92276 Alpha occ. eigenvalues -- -0.81235 -0.70115 -0.63346 -0.61000 -0.49916 Alpha occ. eigenvalues -- -0.43376 -0.43319 -0.42757 -0.42552 -0.41838 Alpha occ. eigenvalues -- -0.40959 -0.40639 -0.40387 -0.40061 -0.39801 Alpha occ. eigenvalues -- -0.38518 -0.33519 Alpha virt. eigenvalues -- -0.18224 -0.06785 -0.05415 -0.02627 -0.02608 Alpha virt. eigenvalues -- -0.00270 0.03517 0.03818 0.10138 0.10211 Alpha virt. eigenvalues -- 0.11343 0.13734 0.23328 0.29678 0.31383 Alpha virt. eigenvalues -- 0.32604 0.41294 0.41548 0.43245 0.45254 Alpha virt. eigenvalues -- 0.49272 0.49396 0.51622 0.51622 0.53666 Alpha virt. eigenvalues -- 0.58261 0.60026 0.60331 0.61087 0.61622 Alpha virt. eigenvalues -- 0.61905 0.63147 0.64422 0.68022 0.71000 Alpha virt. eigenvalues -- 0.71043 0.74753 0.77189 0.78523 0.79431 Alpha virt. eigenvalues -- 0.81655 0.82123 0.84765 0.86656 0.87281 Alpha virt. eigenvalues -- 0.92854 0.94647 0.95004 0.97391 1.07814 Alpha virt. eigenvalues -- 1.13108 1.19388 1.22484 1.22914 1.28401 Alpha virt. eigenvalues -- 1.36212 1.38317 1.40423 1.44415 1.44673 Alpha virt. eigenvalues -- 1.45807 1.46476 1.46811 1.48966 1.49761 Alpha virt. eigenvalues -- 1.52844 1.57492 1.62681 1.65204 1.67122 Alpha virt. eigenvalues -- 1.68687 1.72352 1.73012 1.74375 1.82908 Alpha virt. eigenvalues -- 1.86190 1.87316 1.88363 1.90464 1.91247 Alpha virt. eigenvalues -- 1.91386 1.92727 1.94966 1.95404 1.96596 Alpha virt. eigenvalues -- 1.97941 1.98801 2.03002 2.17716 2.19795 Alpha virt. eigenvalues -- 2.31521 2.44686 2.55592 2.61991 2.66431 Alpha virt. eigenvalues -- 2.67534 2.69981 2.72418 2.73174 2.73977 Alpha virt. eigenvalues -- 2.83389 2.86514 2.87120 3.08222 3.09445 Alpha virt. eigenvalues -- 3.22774 3.31776 3.46938 3.89089 3.98274 Alpha virt. eigenvalues -- 4.02978 4.03238 4.19885 4.30185 4.40125 Alpha virt. eigenvalues -- 4.45142 4.51346 4.85959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.954418 0.247450 -0.097835 0.576319 0.247432 -0.097840 2 C 0.247450 4.733716 0.833790 -0.013907 -0.082300 -0.003423 3 N -0.097835 0.833790 6.701294 -0.000462 -0.003419 -0.000109 4 C 0.576319 -0.013907 -0.000462 4.927816 -0.013885 -0.000458 5 C 0.247432 -0.082300 -0.003419 -0.013885 4.733696 0.833811 6 N -0.097840 -0.003423 -0.000109 -0.000458 0.833811 6.701298 7 C -0.015057 0.005199 -0.000092 0.251386 -0.034234 -0.002647 8 N -0.000407 -0.000092 0.000000 -0.095118 -0.002506 -0.000681 9 C -0.015043 -0.034234 -0.002646 0.251380 0.005196 -0.000092 10 N -0.000404 -0.002507 -0.000681 -0.095119 -0.000092 0.000000 7 8 9 10 1 C -0.015057 -0.000407 -0.015043 -0.000404 2 C 0.005199 -0.000092 -0.034234 -0.002507 3 N -0.000092 0.000000 -0.002646 -0.000681 4 C 0.251386 -0.095118 0.251380 -0.095119 5 C -0.034234 -0.002506 0.005196 -0.000092 6 N -0.002647 -0.000681 -0.000092 0.000000 7 C 4.742452 0.819971 -0.084460 -0.003613 8 N 0.819971 6.696626 -0.003610 -0.000114 9 C -0.084460 -0.003610 4.742457 0.819959 10 N -0.003613 -0.000114 0.819959 6.696623 Mulliken atomic charges: 1 1 C 0.200967 2 C 0.316307 3 N -0.429838 4 C 0.212049 5 C 0.316301 6 N -0.429858 7 C 0.321095 8 N -0.414067 9 C 0.321094 10 N -0.414050 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.200967 2 C 0.316307 3 N -0.429838 4 C 0.212049 5 C 0.316301 6 N -0.429858 7 C 0.321095 8 N -0.414067 9 C 0.321094 10 N -0.414050 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.269852 2 C -0.014486 3 N -0.144782 4 C 0.365744 5 C -0.014448 6 N -0.144824 7 C -0.061694 8 N -0.096835 9 C -0.061742 10 N -0.096785 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.269852 2 C -0.014486 3 N -0.144782 4 C 0.365744 5 C -0.014448 6 N -0.144824 7 C -0.061694 8 N -0.096835 9 C -0.061742 10 N -0.096785 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1371.3891 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5254 Y= 0.0000 Z= 0.0007 Tot= 0.5254 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5384 YY= -72.5033 ZZ= -51.7244 XY= 0.0077 XZ= 0.0005 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6164 YY= -9.5813 ZZ= 11.1977 XY= 0.0077 XZ= 0.0005 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4260 YYY= -0.0038 ZZZ= -0.0005 XYY= -2.4920 XXY= 0.0042 XXZ= 0.0026 XZZ= -0.2901 YZZ= 0.0000 YYZ= 0.0030 XYZ= 0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -967.1218 YYYY= -1020.1477 ZZZZ= -47.4018 XXXY= 0.2621 XXXZ= 0.0020 YYYX= -0.1931 YYYZ= -0.0031 ZZZX= -0.0002 ZZZY= 0.0006 XXYY= -410.6282 XXZZ= -153.8632 YYZZ= -151.8636 XXYZ= -0.0026 YYXZ= 0.0025 ZZXY= 0.0001 N-N= 3.746974667589D+02 E-N=-1.787931372718D+03 KE= 4.433452362727D+02 Exact polarizability: 109.421 0.004 103.460 -0.001 0.002 31.304 Approx polarizability: 213.315 0.010 196.906 -0.003 0.009 46.102 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000511097 0.000000267 0.000000274 2 6 -0.000002510 0.000161530 0.000001287 3 7 0.000300020 -0.000148549 0.000001029 4 6 -0.000648755 -0.000000205 -0.000007130 5 6 0.000005799 -0.000158980 -0.000009938 6 7 0.000294861 0.000147048 0.000007186 7 6 0.000112694 0.000367441 -0.000007604 8 7 0.000169172 -0.000303727 0.000005915 9 6 0.000109042 -0.000371150 0.000016339 10 7 0.000170774 0.000306325 -0.000007357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648755 RMS 0.000223308 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. 150 basis functions, 280 primitive gaussians, 150 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.6974667589 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 The nuclear repulsion energy is now 374.6974667589 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) = -447.518533935 A.U. after 10 cycles Convg = 0.6018D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 150 NOA= 32 NOB= 32 NVA= 118 NVB= 118 **** Warning!!: The largest alpha MO coefficient is 0.12533498D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 7.92D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 81.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41233 -14.41232 -14.40856 -14.40856 -10.36261 Alpha occ. eigenvalues -- -10.36132 -10.30194 -10.30192 -10.29657 -10.29656 Alpha occ. eigenvalues -- -0.99553 -0.97371 -0.96992 -0.96421 -0.92276 Alpha occ. eigenvalues -- -0.81235 -0.70115 -0.63346 -0.61000 -0.49916 Alpha occ. eigenvalues -- -0.43376 -0.43320 -0.42757 -0.42552 -0.41838 Alpha occ. eigenvalues -- -0.40959 -0.40639 -0.40387 -0.40061 -0.39801 Alpha occ. eigenvalues -- -0.38518 -0.33519 Alpha virt. eigenvalues -- -0.18224 -0.06786 -0.05415 -0.02627 -0.02608 Alpha virt. eigenvalues -- -0.00270 0.03517 0.03818 0.10138 0.10212 Alpha virt. eigenvalues -- 0.11343 0.13734 0.23328 0.29678 0.31383 Alpha virt. eigenvalues -- 0.32604 0.41294 0.41548 0.43245 0.45254 Alpha virt. eigenvalues -- 0.49272 0.49396 0.51622 0.51622 0.53666 Alpha virt. eigenvalues -- 0.58261 0.60026 0.60331 0.61087 0.61622 Alpha virt. eigenvalues -- 0.61905 0.63147 0.64422 0.68022 0.71000 Alpha virt. eigenvalues -- 0.71043 0.74752 0.77189 0.78523 0.79430 Alpha virt. eigenvalues -- 0.81655 0.82123 0.84765 0.86656 0.87281 Alpha virt. eigenvalues -- 0.92854 0.94647 0.95004 0.97391 1.07814 Alpha virt. eigenvalues -- 1.13108 1.19388 1.22484 1.22914 1.28401 Alpha virt. eigenvalues -- 1.36212 1.38317 1.40423 1.44415 1.44673 Alpha virt. eigenvalues -- 1.45807 1.46475 1.46811 1.48966 1.49761 Alpha virt. eigenvalues -- 1.52844 1.57492 1.62681 1.65204 1.67122 Alpha virt. eigenvalues -- 1.68687 1.72351 1.73012 1.74375 1.82908 Alpha virt. eigenvalues -- 1.86190 1.87316 1.88363 1.90464 1.91247 Alpha virt. eigenvalues -- 1.91386 1.92727 1.94966 1.95404 1.96596 Alpha virt. eigenvalues -- 1.97941 1.98801 2.03002 2.17716 2.19795 Alpha virt. eigenvalues -- 2.31521 2.44686 2.55592 2.61991 2.66431 Alpha virt. eigenvalues -- 2.67534 2.69981 2.72418 2.73174 2.73977 Alpha virt. eigenvalues -- 2.83389 2.86514 2.87120 3.08222 3.09445 Alpha virt. eigenvalues -- 3.22774 3.31776 3.46938 3.89089 3.98274 Alpha virt. eigenvalues -- 4.02978 4.03239 4.19885 4.30185 4.40125 Alpha virt. eigenvalues -- 4.45142 4.51346 4.85959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.927821 0.251384 -0.095117 0.576319 0.251371 -0.095118 2 C 0.251384 4.742445 0.819969 -0.015062 -0.084444 -0.003612 3 N -0.095117 0.819969 6.696625 -0.000409 -0.003608 -0.000114 4 C 0.576319 -0.015062 -0.000409 4.954412 -0.015041 -0.000405 5 C 0.251371 -0.084444 -0.003608 -0.015041 4.742453 0.819959 6 N -0.095118 -0.003612 -0.000114 -0.000405 0.819959 6.696620 7 C -0.013901 0.005199 -0.000092 0.247452 -0.034234 -0.002507 8 N -0.000461 -0.000092 0.000000 -0.097837 -0.002646 -0.000681 9 C -0.013886 -0.034234 -0.002506 0.247441 0.005196 -0.000092 10 N -0.000457 -0.002647 -0.000681 -0.097841 -0.000092 0.000000 7 8 9 10 1 C -0.013901 -0.000461 -0.013886 -0.000457 2 C 0.005199 -0.000092 -0.034234 -0.002647 3 N -0.000092 0.000000 -0.002506 -0.000681 4 C 0.247452 -0.097837 0.247441 -0.097841 5 C -0.034234 -0.002646 0.005196 -0.000092 6 N -0.002507 -0.000681 -0.000092 0.000000 7 C 4.733719 0.833793 -0.082315 -0.003425 8 N 0.833793 6.701294 -0.003421 -0.000109 9 C -0.082315 -0.003421 4.733698 0.833812 10 N -0.003425 -0.000109 0.833812 6.701301 Mulliken atomic charges: 1 1 C 0.212045 2 C 0.321093 3 N -0.414067 4 C 0.200972 5 C 0.321087 6 N -0.414050 7 C 0.316311 8 N -0.429840 9 C 0.316308 10 N -0.429860 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.212045 2 C 0.321093 3 N -0.414067 4 C 0.200972 5 C 0.321087 6 N -0.414050 7 C 0.316311 8 N -0.429840 9 C 0.316308 10 N -0.429860 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.365741 2 C -0.061687 3 N -0.096839 4 C 0.269855 5 C -0.061737 6 N -0.096789 7 C -0.014490 8 N -0.144780 9 C -0.014453 10 N -0.144821 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.365741 2 C -0.061687 3 N -0.096839 4 C 0.269855 5 C -0.061737 6 N -0.096789 7 C -0.014490 8 N -0.144780 9 C -0.014453 10 N -0.144821 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1371.3892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5257 Y= 0.0000 Z= 0.0007 Tot= 0.5257 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5385 YY= -72.5033 ZZ= -51.7244 XY= 0.0077 XZ= 0.0005 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6164 YY= -9.5813 ZZ= 11.1977 XY= 0.0077 XZ= 0.0005 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4292 YYY= 0.0031 ZZZ= -0.0005 XYY= 2.4909 XXY= -0.0033 XXZ= 0.0025 XZZ= 0.2900 YZZ= 0.0001 YYZ= 0.0030 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -967.1224 YYYY= -1020.1474 ZZZZ= -47.4018 XXXY= 0.2619 XXXZ= 0.0016 YYYX= -0.1932 YYYZ= -0.0035 ZZZX= -0.0003 ZZZY= 0.0005 XXYY= -410.6283 XXZZ= -153.8632 YYZZ= -151.8636 XXYZ= -0.0030 YYXZ= 0.0022 ZZXY= 0.0001 N-N= 3.746974667589D+02 E-N=-1.787931370798D+03 KE= 4.433452357653D+02 Exact polarizability: 109.421 0.004 103.460 -0.001 0.002 31.304 Approx polarizability: 213.315 0.010 196.906 -0.003 0.009 46.102 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000649508 -0.000000474 -0.000000341 2 6 -0.000115657 -0.000365742 0.000001505 3 7 -0.000167017 0.000302866 0.000000906 4 6 0.000511974 -0.000000955 -0.000006735 5 6 -0.000109659 0.000370180 -0.000009242 6 7 -0.000170134 -0.000305514 0.000006817 7 6 -0.000000643 -0.000159891 -0.000008281 8 7 -0.000297717 0.000147751 0.000006266 9 6 -0.000006512 0.000158047 0.000016755 10 7 -0.000294143 -0.000146269 -0.000007650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649508 RMS 0.000222986 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. 150 basis functions, 280 primitive gaussians, 150 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.6974667589 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 The nuclear repulsion energy is now 374.6974667589 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) = -447.518523171 A.U. after 10 cycles Convg = 0.4493D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 150 NOA= 32 NOB= 32 NVA= 118 NVB= 118 **** Warning!!: The largest alpha MO coefficient is 0.12358167D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 8.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 81.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41290 -14.41289 -14.40799 -14.40799 -10.36229 Alpha occ. eigenvalues -- -10.36164 -10.30236 -10.30235 -10.29614 -10.29613 Alpha occ. eigenvalues -- -0.99555 -0.97475 -0.96845 -0.96466 -0.92273 Alpha occ. eigenvalues -- -0.81236 -0.70114 -0.63346 -0.61001 -0.49915 Alpha occ. eigenvalues -- -0.43403 -0.43310 -0.42886 -0.42516 -0.41799 Alpha occ. eigenvalues -- -0.40877 -0.40552 -0.40540 -0.39918 -0.39882 Alpha occ. eigenvalues -- -0.38533 -0.33511 Alpha virt. eigenvalues -- -0.18227 -0.06760 -0.05464 -0.02609 -0.02583 Alpha virt. eigenvalues -- -0.00303 0.03515 0.03835 0.10010 0.10394 Alpha virt. eigenvalues -- 0.11287 0.13733 0.23332 0.29635 0.31460 Alpha virt. eigenvalues -- 0.32570 0.41290 0.41547 0.43262 0.45245 Alpha virt. eigenvalues -- 0.49258 0.49410 0.51400 0.51849 0.53643 Alpha virt. eigenvalues -- 0.58259 0.60097 0.60328 0.61088 0.61237 Alpha virt. eigenvalues -- 0.62267 0.63117 0.64413 0.68028 0.70992 Alpha virt. eigenvalues -- 0.71044 0.74728 0.77260 0.78565 0.79321 Alpha virt. eigenvalues -- 0.81630 0.82173 0.84751 0.86661 0.87289 Alpha virt. eigenvalues -- 0.92854 0.94642 0.95033 0.97374 1.07808 Alpha virt. eigenvalues -- 1.13116 1.19383 1.22483 1.22923 1.28395 Alpha virt. eigenvalues -- 1.36201 1.38333 1.40415 1.44383 1.44675 Alpha virt. eigenvalues -- 1.45991 1.46208 1.46927 1.48879 1.49839 Alpha virt. eigenvalues -- 1.52854 1.57498 1.62684 1.65198 1.67089 Alpha virt. eigenvalues -- 1.68708 1.72359 1.73007 1.74374 1.82913 Alpha virt. eigenvalues -- 1.86166 1.87325 1.88407 1.90461 1.91028 Alpha virt. eigenvalues -- 1.91586 1.92726 1.94962 1.95378 1.96609 Alpha virt. eigenvalues -- 1.97959 1.98799 2.03001 2.17714 2.19796 Alpha virt. eigenvalues -- 2.31521 2.44687 2.55592 2.61986 2.66423 Alpha virt. eigenvalues -- 2.67528 2.69995 2.72409 2.73167 2.73993 Alpha virt. eigenvalues -- 2.83390 2.86515 2.87123 3.08224 3.09440 Alpha virt. eigenvalues -- 3.22779 3.31773 3.46939 3.89088 3.98270 Alpha virt. eigenvalues -- 4.02872 4.03356 4.19878 4.30185 4.40125 Alpha virt. eigenvalues -- 4.45149 4.51343 4.85960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941076 0.248379 -0.097402 0.576410 0.250418 -0.095531 2 C 0.248379 4.731592 0.834272 -0.014186 -0.083353 -0.003449 3 N -0.097402 0.834272 6.702301 -0.000358 -0.003578 -0.000112 4 C 0.576410 -0.014186 -0.000358 4.941046 -0.014791 -0.000510 5 C 0.250418 -0.083353 -0.003578 -0.014791 4.744499 0.819535 6 N -0.095531 -0.003449 -0.000112 -0.000510 0.819535 6.695575 7 C -0.014808 0.005198 -0.000093 0.250440 -0.034453 -0.002572 8 N -0.000512 -0.000090 0.000000 -0.095527 -0.002572 -0.000674 9 C -0.014167 -0.034002 -0.002578 0.248375 0.005194 -0.000090 10 N -0.000353 -0.002578 -0.000688 -0.097404 -0.000094 0.000000 7 8 9 10 1 C -0.014808 -0.000512 -0.014167 -0.000353 2 C 0.005198 -0.000090 -0.034002 -0.002578 3 N -0.000093 0.000000 -0.002578 -0.000688 4 C 0.250440 -0.095527 0.248375 -0.097404 5 C -0.034453 -0.002572 0.005194 -0.000094 6 N -0.002572 -0.000674 -0.000090 0.000000 7 C 4.744519 0.819518 -0.083371 -0.003584 8 N 0.819518 6.695572 -0.003448 -0.000112 9 C -0.083371 -0.003448 4.731599 0.834264 10 N -0.003584 -0.000112 0.834264 6.702299 Mulliken atomic charges: 1 1 C 0.206491 2 C 0.318218 3 N -0.431763 4 C 0.206506 5 C 0.319194 6 N -0.412171 7 C 0.319207 8 N -0.412155 9 C 0.318222 10 N -0.431749 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.206491 2 C 0.318218 3 N -0.431763 4 C 0.206506 5 C 0.319194 6 N -0.412171 7 C 0.319207 8 N -0.412155 9 C 0.318222 10 N -0.431749 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.317663 2 C -0.014814 3 N -0.145489 4 C 0.317756 5 C -0.061227 6 N -0.096179 7 C -0.061271 8 N -0.096134 9 C -0.014870 10 N -0.145436 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.317663 2 C -0.014814 3 N -0.145489 4 C 0.317756 5 C -0.061227 6 N -0.096179 7 C -0.061271 8 N -0.096134 9 C -0.014870 10 N -0.145436 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1371.3894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.4969 Z= 0.0007 Tot= 0.4969 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5380 YY= -72.5041 ZZ= -51.7243 XY= 0.0077 XZ= 0.0006 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6159 YY= -9.5819 ZZ= 11.1978 XY= 0.0077 XZ= 0.0006 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0050 YYY= -3.8465 ZZZ= -0.0005 XYY= -0.0037 XXY= -2.3290 XXZ= 0.0025 XZZ= -0.0001 YZZ= -0.2408 YYZ= 0.0030 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -967.1167 YYYY= -1020.1585 ZZZZ= -47.4017 XXXY= 0.2621 XXXZ= 0.0020 YYYX= -0.1933 YYYZ= -0.0030 ZZZX= -0.0002 ZZZY= 0.0006 XXYY= -410.6299 XXZZ= -153.8627 YYZZ= -151.8642 XXYZ= -0.0027 YYXZ= 0.0026 ZZXY= 0.0001 N-N= 3.746974667589D+02 E-N=-1.787931351348D+03 KE= 4.433452530425D+02 Exact polarizability: 109.444 0.004 103.457 -0.001 0.002 31.304 Approx polarizability: 213.431 0.011 196.898 -0.003 0.009 46.102 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019002 -0.000924671 -0.000000053 2 6 0.000182672 0.000381557 0.000001269 3 7 -0.000177416 0.000075425 0.000001046 4 6 -0.000017389 -0.000925280 -0.000007014 5 6 -0.000275895 0.000576512 -0.000009355 6 7 0.000273792 -0.000107515 0.000006830 7 6 0.000279331 0.000575929 -0.000007723 8 7 -0.000275346 -0.000107366 0.000005922 9 6 -0.000191673 0.000376301 0.000016702 10 7 0.000182922 0.000079108 -0.000007624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000925280 RMS 0.000323455 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. 150 basis functions, 280 primitive gaussians, 150 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.6974667589 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 The nuclear repulsion energy is now 374.6974667589 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) = -447.518523138 A.U. after 10 cycles Convg = 0.4449D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 150 NOA= 32 NOB= 32 NVA= 118 NVB= 118 **** Warning!!: The largest alpha MO coefficient is 0.12358936D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 7.14D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 81.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41290 -14.41289 -14.40799 -14.40799 -10.36229 Alpha occ. eigenvalues -- -10.36164 -10.30236 -10.30235 -10.29614 -10.29613 Alpha occ. eigenvalues -- -0.99555 -0.97475 -0.96845 -0.96466 -0.92273 Alpha occ. eigenvalues -- -0.81236 -0.70114 -0.63346 -0.61001 -0.49915 Alpha occ. eigenvalues -- -0.43403 -0.43310 -0.42886 -0.42516 -0.41799 Alpha occ. eigenvalues -- -0.40877 -0.40552 -0.40540 -0.39918 -0.39882 Alpha occ. eigenvalues -- -0.38533 -0.33511 Alpha virt. eigenvalues -- -0.18227 -0.06760 -0.05464 -0.02609 -0.02583 Alpha virt. eigenvalues -- -0.00303 0.03515 0.03835 0.10010 0.10394 Alpha virt. eigenvalues -- 0.11287 0.13733 0.23332 0.29635 0.31460 Alpha virt. eigenvalues -- 0.32569 0.41290 0.41547 0.43262 0.45245 Alpha virt. eigenvalues -- 0.49258 0.49410 0.51400 0.51849 0.53643 Alpha virt. eigenvalues -- 0.58259 0.60097 0.60328 0.61088 0.61237 Alpha virt. eigenvalues -- 0.62267 0.63117 0.64413 0.68028 0.70992 Alpha virt. eigenvalues -- 0.71044 0.74728 0.77260 0.78565 0.79321 Alpha virt. eigenvalues -- 0.81630 0.82173 0.84751 0.86661 0.87289 Alpha virt. eigenvalues -- 0.92854 0.94642 0.95033 0.97374 1.07808 Alpha virt. eigenvalues -- 1.13116 1.19383 1.22483 1.22923 1.28395 Alpha virt. eigenvalues -- 1.36201 1.38332 1.40415 1.44383 1.44675 Alpha virt. eigenvalues -- 1.45991 1.46208 1.46927 1.48879 1.49839 Alpha virt. eigenvalues -- 1.52854 1.57498 1.62684 1.65198 1.67089 Alpha virt. eigenvalues -- 1.68708 1.72359 1.73007 1.74374 1.82913 Alpha virt. eigenvalues -- 1.86166 1.87325 1.88407 1.90461 1.91028 Alpha virt. eigenvalues -- 1.91586 1.92726 1.94962 1.95378 1.96609 Alpha virt. eigenvalues -- 1.97959 1.98799 2.03001 2.17714 2.19796 Alpha virt. eigenvalues -- 2.31521 2.44687 2.55592 2.61986 2.66423 Alpha virt. eigenvalues -- 2.67528 2.69995 2.72409 2.73167 2.73993 Alpha virt. eigenvalues -- 2.83390 2.86515 2.87123 3.08224 3.09440 Alpha virt. eigenvalues -- 3.22779 3.31773 3.46939 3.89088 3.98270 Alpha virt. eigenvalues -- 4.02872 4.03356 4.19878 4.30185 4.40125 Alpha virt. eigenvalues -- 4.45149 4.51343 4.85960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941051 0.250438 -0.095526 0.576410 0.248366 -0.097403 2 C 0.250438 4.744515 0.819515 -0.014814 -0.083355 -0.003582 3 N -0.095526 0.819515 6.695571 -0.000514 -0.003445 -0.000112 4 C 0.576410 -0.014814 -0.000514 4.941071 -0.014166 -0.000354 5 C 0.248366 -0.083355 -0.003445 -0.014166 4.731597 0.834264 6 N -0.097403 -0.003582 -0.000112 -0.000354 0.834264 6.702295 7 C -0.014180 0.005198 -0.000090 0.248380 -0.034002 -0.002578 8 N -0.000356 -0.000093 0.000000 -0.097404 -0.002578 -0.000688 9 C -0.014793 -0.034452 -0.002572 0.250427 0.005194 -0.000094 10 N -0.000509 -0.002572 -0.000674 -0.095533 -0.000090 0.000000 7 8 9 10 1 C -0.014180 -0.000356 -0.014793 -0.000509 2 C 0.005198 -0.000093 -0.034452 -0.002572 3 N -0.000090 0.000000 -0.002572 -0.000674 4 C 0.248380 -0.097404 0.250427 -0.095533 5 C -0.034002 -0.002578 0.005194 -0.000090 6 N -0.002578 -0.000688 -0.000094 0.000000 7 C 4.731598 0.834274 -0.083369 -0.003451 8 N 0.834274 6.702302 -0.003580 -0.000112 9 C -0.083369 -0.003580 4.744500 0.819536 10 N -0.003451 -0.000112 0.819536 6.695578 Mulliken atomic charges: 1 1 C 0.206502 2 C 0.319203 3 N -0.412153 4 C 0.206496 5 C 0.318216 6 N -0.431749 7 C 0.318221 8 N -0.431764 9 C 0.319201 10 N -0.412172 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.206502 2 C 0.319203 3 N -0.412153 4 C 0.206496 5 C 0.318216 6 N -0.431749 7 C 0.318221 8 N -0.431764 9 C 0.319201 10 N -0.412172 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.317753 2 C -0.061266 3 N -0.096137 4 C 0.317666 5 C -0.014865 6 N -0.145440 7 C -0.014819 8 N -0.145486 9 C -0.061231 10 N -0.096175 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.317753 2 C -0.061266 3 N -0.096137 4 C 0.317666 5 C -0.014865 6 N -0.145440 7 C -0.014819 8 N -0.145486 9 C -0.061231 10 N -0.096175 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1371.3894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.4968 Z= 0.0007 Tot= 0.4968 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5380 YY= -72.5041 ZZ= -51.7243 XY= 0.0077 XZ= 0.0005 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6159 YY= -9.5819 ZZ= 11.1978 XY= 0.0077 XZ= 0.0005 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0018 YYY= 3.8458 ZZZ= -0.0005 XYY= 0.0025 XXY= 2.3299 XXZ= 0.0026 XZZ= 0.0000 YZZ= 0.2408 YYZ= 0.0030 XYZ= 0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -967.1169 YYYY= -1020.1584 ZZZZ= -47.4017 XXXY= 0.2620 XXXZ= 0.0016 YYYX= -0.1930 YYYZ= -0.0036 ZZZX= -0.0003 ZZZY= 0.0005 XXYY= -410.6299 XXZZ= -153.8627 YYZZ= -151.8642 XXYZ= -0.0030 YYXZ= 0.0021 ZZXY= 0.0001 N-N= 3.746974667589D+02 E-N=-1.787931351380D+03 KE= 4.433452531629D+02 Exact polarizability: 109.444 0.004 103.457 -0.001 0.002 31.304 Approx polarizability: 213.431 0.011 196.898 -0.003 0.008 46.102 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018190 0.000924639 -0.000000014 2 6 -0.000282321 -0.000574326 0.000001521 3 7 0.000277540 0.000106598 0.000000889 4 6 -0.000018174 0.000923946 -0.000006847 5 6 0.000190964 -0.000377270 -0.000009825 6 7 -0.000182220 -0.000078296 0.000007173 7 6 -0.000185806 -0.000379830 -0.000008162 8 7 0.000179688 -0.000076307 0.000006259 9 6 0.000275270 -0.000577441 0.000016388 10 7 -0.000273132 0.000108287 -0.000007382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924639 RMS 0.000323442 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. 150 basis functions, 280 primitive gaussians, 150 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.6974667589 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 The nuclear repulsion energy is now 374.6974667589 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) = -447.518393845 A.U. after 8 cycles Convg = 0.9676D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 150 NOA= 32 NOB= 32 NVA= 118 NVB= 118 **** Warning!!: The largest alpha MO coefficient is 0.12358600D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 81.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41043 -14.41043 -14.41043 -14.41043 -10.36230 Alpha occ. eigenvalues -- -10.36164 -10.29925 -10.29924 -10.29924 -10.29923 Alpha occ. eigenvalues -- -0.99535 -0.97385 -0.96858 -0.96554 -0.92279 Alpha occ. eigenvalues -- -0.81235 -0.70114 -0.63346 -0.61002 -0.49911 Alpha occ. eigenvalues -- -0.43378 -0.43146 -0.42712 -0.42630 -0.41962 Alpha occ. eigenvalues -- -0.40848 -0.40534 -0.40508 -0.40009 -0.39905 Alpha occ. eigenvalues -- -0.38572 -0.33520 Alpha virt. eigenvalues -- -0.18226 -0.06744 -0.05455 -0.02600 -0.02593 Alpha virt. eigenvalues -- -0.00301 0.03507 0.03821 0.10141 0.10264 Alpha virt. eigenvalues -- 0.11289 0.13731 0.23331 0.29677 0.31415 Alpha virt. eigenvalues -- 0.32574 0.41296 0.41556 0.43249 0.45255 Alpha virt. eigenvalues -- 0.49269 0.49406 0.51618 0.51630 0.53655 Alpha virt. eigenvalues -- 0.58255 0.60161 0.60334 0.61084 0.61723 Alpha virt. eigenvalues -- 0.61772 0.63052 0.64419 0.68018 0.70992 Alpha virt. eigenvalues -- 0.71051 0.74769 0.77255 0.78522 0.79361 Alpha virt. eigenvalues -- 0.81636 0.82138 0.84756 0.86657 0.87272 Alpha virt. eigenvalues -- 0.92857 0.94638 0.95028 0.97367 1.07814 Alpha virt. eigenvalues -- 1.13111 1.19388 1.22484 1.22920 1.28396 Alpha virt. eigenvalues -- 1.36210 1.38326 1.40418 1.44441 1.44685 Alpha virt. eigenvalues -- 1.45934 1.46350 1.46786 1.48957 1.49762 Alpha virt. eigenvalues -- 1.52845 1.57496 1.62685 1.65204 1.67122 Alpha virt. eigenvalues -- 1.68682 1.72353 1.73010 1.74369 1.82913 Alpha virt. eigenvalues -- 1.86201 1.87322 1.88375 1.90464 1.91235 Alpha virt. eigenvalues -- 1.91376 1.92725 1.94988 1.95411 1.96572 Alpha virt. eigenvalues -- 1.97933 1.98797 2.03000 2.17715 2.19795 Alpha virt. eigenvalues -- 2.31522 2.44686 2.55594 2.61996 2.66436 Alpha virt. eigenvalues -- 2.67550 2.69985 2.72413 2.73159 2.73973 Alpha virt. eigenvalues -- 2.83385 2.86510 2.87121 3.08224 3.09443 Alpha virt. eigenvalues -- 3.22775 3.31774 3.46937 3.89093 3.98272 Alpha virt. eigenvalues -- 4.02980 4.03244 4.19881 4.30183 4.40131 Alpha virt. eigenvalues -- 4.45143 4.51341 4.85959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941184 0.249332 -0.096491 0.576423 0.249316 -0.096494 2 C 0.249332 4.738143 0.826905 -0.014478 -0.083366 -0.003515 3 N -0.096491 0.826905 6.698936 -0.000433 -0.003511 -0.000112 4 C 0.576423 -0.014478 -0.000433 4.941180 -0.014457 -0.000429 5 C 0.249316 -0.083366 -0.003511 -0.014457 4.738140 0.826910 6 N -0.096494 -0.003515 -0.000112 -0.000429 0.826910 6.698935 7 C -0.014473 0.005203 -0.000092 0.249334 -0.034242 -0.002576 8 N -0.000432 -0.000092 0.000000 -0.096492 -0.002576 -0.000681 9 C -0.014458 -0.034241 -0.002576 0.249325 0.005200 -0.000092 10 N -0.000429 -0.002576 -0.000681 -0.096496 -0.000092 0.000000 7 8 9 10 1 C -0.014473 -0.000432 -0.014458 -0.000429 2 C 0.005203 -0.000092 -0.034241 -0.002576 3 N -0.000092 0.000000 -0.002576 -0.000681 4 C 0.249334 -0.096492 0.249325 -0.096496 5 C -0.034242 -0.002576 0.005200 -0.000092 6 N -0.002576 -0.000681 -0.000092 0.000000 7 C 4.738150 0.826907 -0.083382 -0.003517 8 N 0.826907 6.698937 -0.003513 -0.000112 9 C -0.083382 -0.003513 4.738134 0.826914 10 N -0.003517 -0.000112 0.826914 6.698940 Mulliken atomic charges: 1 1 C 0.206521 2 C 0.318686 3 N -0.421945 4 C 0.206524 5 C 0.318678 6 N -0.421946 7 C 0.318688 8 N -0.421945 9 C 0.318691 10 N -0.421951 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.206521 2 C 0.318686 3 N -0.421945 4 C 0.206524 5 C 0.318678 6 N -0.421946 7 C 0.318688 8 N -0.421945 9 C 0.318691 10 N -0.421951 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.317863 2 C -0.038123 3 N -0.120808 4 C 0.317866 5 C -0.038130 6 N -0.120803 7 C -0.038129 8 N -0.120804 9 C -0.038130 10 N -0.120804 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.317863 2 C -0.038123 3 N -0.120808 4 C 0.317866 5 C -0.038130 6 N -0.120803 7 C -0.038129 8 N -0.120804 9 C -0.038130 10 N -0.120804 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1371.3886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= -0.1497 Tot= 0.1497 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5378 YY= -72.5033 ZZ= -51.7243 XY= 0.0078 XZ= 0.0005 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6160 YY= -9.5815 ZZ= 11.1975 XY= 0.0078 XZ= 0.0005 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0016 YYY= -0.0005 ZZZ= -0.1722 XYY= -0.0005 XXY= 0.0003 XXZ= -0.4946 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.4993 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -967.1104 YYYY= -1020.1385 ZZZZ= -47.4017 XXXY= 0.2623 XXXZ= 0.0018 YYYX= -0.1929 YYYZ= -0.0033 ZZZX= -0.0003 ZZZY= 0.0005 XXYY= -410.6210 XXZZ= -153.8626 YYZZ= -151.8638 XXYZ= -0.0028 YYXZ= 0.0023 ZZXY= 0.0001 N-N= 3.746974667589D+02 E-N=-1.787931374310D+03 KE= 4.433452582253D+02 Exact polarizability: 109.419 0.004 103.434 -0.001 0.002 31.304 Approx polarizability: 213.337 0.011 196.830 -0.003 0.009 46.102 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017255 -0.000000021 -0.000296924 2 6 -0.000032739 -0.000060639 -0.000317145 3 7 0.000036988 0.000054451 0.000467950 4 6 0.000018014 -0.000000553 -0.000303814 5 6 -0.000025428 0.000064001 -0.000328121 6 7 0.000032747 -0.000056502 0.000473982 7 6 0.000029724 0.000062313 -0.000326482 8 7 -0.000034787 -0.000055312 0.000473072 9 6 0.000024645 -0.000064794 -0.000301995 10 7 -0.000031909 0.000057054 0.000459477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473982 RMS 0.000223747 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. 150 basis functions, 280 primitive gaussians, 150 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.6974667589 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 The nuclear repulsion energy is now 374.6974667589 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) = -447.518394869 A.U. after 8 cycles Convg = 0.9456D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 150 NOA= 32 NOB= 32 NVA= 118 NVB= 118 **** Warning!!: The largest alpha MO coefficient is 0.12358648D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.09D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 81.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41043 -14.41043 -14.41043 -14.41043 -10.36230 Alpha occ. eigenvalues -- -10.36164 -10.29925 -10.29924 -10.29924 -10.29923 Alpha occ. eigenvalues -- -0.99535 -0.97385 -0.96858 -0.96554 -0.92279 Alpha occ. eigenvalues -- -0.81235 -0.70114 -0.63346 -0.61002 -0.49911 Alpha occ. eigenvalues -- -0.43378 -0.43146 -0.42712 -0.42630 -0.41962 Alpha occ. eigenvalues -- -0.40848 -0.40534 -0.40508 -0.40009 -0.39905 Alpha occ. eigenvalues -- -0.38572 -0.33520 Alpha virt. eigenvalues -- -0.18226 -0.06744 -0.05455 -0.02600 -0.02593 Alpha virt. eigenvalues -- -0.00301 0.03507 0.03821 0.10141 0.10264 Alpha virt. eigenvalues -- 0.11290 0.13731 0.23331 0.29677 0.31415 Alpha virt. eigenvalues -- 0.32574 0.41296 0.41556 0.43249 0.45255 Alpha virt. eigenvalues -- 0.49269 0.49406 0.51617 0.51630 0.53655 Alpha virt. eigenvalues -- 0.58255 0.60161 0.60334 0.61085 0.61723 Alpha virt. eigenvalues -- 0.61772 0.63052 0.64419 0.68018 0.70992 Alpha virt. eigenvalues -- 0.71051 0.74768 0.77255 0.78522 0.79361 Alpha virt. eigenvalues -- 0.81636 0.82138 0.84756 0.86657 0.87272 Alpha virt. eigenvalues -- 0.92857 0.94638 0.95028 0.97367 1.07814 Alpha virt. eigenvalues -- 1.13111 1.19387 1.22484 1.22920 1.28396 Alpha virt. eigenvalues -- 1.36210 1.38326 1.40418 1.44441 1.44685 Alpha virt. eigenvalues -- 1.45934 1.46350 1.46786 1.48957 1.49762 Alpha virt. eigenvalues -- 1.52845 1.57496 1.62684 1.65204 1.67122 Alpha virt. eigenvalues -- 1.68682 1.72353 1.73010 1.74369 1.82913 Alpha virt. eigenvalues -- 1.86201 1.87322 1.88375 1.90464 1.91235 Alpha virt. eigenvalues -- 1.91376 1.92725 1.94988 1.95411 1.96572 Alpha virt. eigenvalues -- 1.97933 1.98797 2.03000 2.17715 2.19795 Alpha virt. eigenvalues -- 2.31522 2.44686 2.55594 2.61996 2.66436 Alpha virt. eigenvalues -- 2.67550 2.69985 2.72413 2.73159 2.73973 Alpha virt. eigenvalues -- 2.83385 2.86510 2.87121 3.08224 3.09443 Alpha virt. eigenvalues -- 3.22775 3.31774 3.46937 3.89093 3.98272 Alpha virt. eigenvalues -- 4.02980 4.03244 4.19881 4.30183 4.40131 Alpha virt. eigenvalues -- 4.45143 4.51341 4.85959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941184 0.249331 -0.096491 0.576423 0.249316 -0.096494 2 C 0.249331 4.738140 0.826907 -0.014478 -0.083366 -0.003515 3 N -0.096491 0.826907 6.698937 -0.000433 -0.003511 -0.000112 4 C 0.576423 -0.014478 -0.000433 4.941176 -0.014457 -0.000429 5 C 0.249316 -0.083366 -0.003511 -0.014457 4.738131 0.826914 6 N -0.096494 -0.003515 -0.000112 -0.000429 0.826914 6.698937 7 C -0.014473 0.005203 -0.000092 0.249333 -0.034241 -0.002576 8 N -0.000432 -0.000092 0.000000 -0.096493 -0.002576 -0.000681 9 C -0.014458 -0.034241 -0.002576 0.249325 0.005200 -0.000092 10 N -0.000429 -0.002576 -0.000681 -0.096495 -0.000092 0.000000 7 8 9 10 1 C -0.014473 -0.000432 -0.014458 -0.000429 2 C 0.005203 -0.000092 -0.034241 -0.002576 3 N -0.000092 0.000000 -0.002576 -0.000681 4 C 0.249333 -0.096493 0.249325 -0.096495 5 C -0.034241 -0.002576 0.005200 -0.000092 6 N -0.002576 -0.000681 -0.000092 0.000000 7 C 4.738142 0.826911 -0.083382 -0.003516 8 N 0.826911 6.698938 -0.003513 -0.000112 9 C -0.083382 -0.003513 4.738142 0.826911 10 N -0.003516 -0.000112 0.826911 6.698938 Mulliken atomic charges: 1 1 C 0.206522 2 C 0.318687 3 N -0.421948 4 C 0.206528 5 C 0.318683 6 N -0.421951 7 C 0.318691 8 N -0.421950 9 C 0.318684 10 N -0.421948 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.206522 2 C 0.318687 3 N -0.421948 4 C 0.206528 5 C 0.318683 6 N -0.421951 7 C 0.318691 8 N -0.421950 9 C 0.318684 10 N -0.421948 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.317863 2 C -0.038118 3 N -0.120812 4 C 0.317866 5 C -0.038124 6 N -0.120809 7 C -0.038124 8 N -0.120809 9 C -0.038133 10 N -0.120800 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.317863 2 C -0.038118 3 N -0.120812 4 C 0.317866 5 C -0.038124 6 N -0.120809 7 C -0.038124 8 N -0.120809 9 C -0.038133 10 N -0.120800 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1371.3887 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.1511 Tot= 0.1511 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5378 YY= -72.5034 ZZ= -51.7243 XY= 0.0077 XZ= 0.0005 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6160 YY= -9.5816 ZZ= 11.1975 XY= 0.0077 XZ= 0.0005 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= -0.0002 ZZZ= 0.1712 XYY= -0.0007 XXY= 0.0005 XXZ= 0.4996 XZZ= -0.0001 YZZ= 0.0000 YYZ= 0.5053 XYZ= 0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -967.1109 YYYY= -1020.1393 ZZZZ= -47.4017 XXXY= 0.2618 XXXZ= 0.0018 YYYX= -0.1934 YYYZ= -0.0033 ZZZX= -0.0003 ZZZY= 0.0005 XXYY= -410.6215 XXZZ= -153.8627 YYZZ= -151.8640 XXYZ= -0.0028 YYXZ= 0.0023 ZZXY= 0.0000 N-N= 3.746974667589D+02 E-N=-1.787931363104D+03 KE= 4.433452562844D+02 Exact polarizability: 109.419 0.004 103.434 -0.001 0.002 31.304 Approx polarizability: 213.337 0.011 196.830 -0.003 0.009 46.102 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017270 -0.000000205 0.000296856 2 6 -0.000032631 -0.000060422 0.000319929 3 7 0.000036868 0.000054250 -0.000466013 4 6 0.000018125 -0.000000572 0.000289956 5 6 -0.000025274 0.000063863 0.000308945 6 7 0.000032573 -0.000056246 -0.000459979 7 6 0.000029492 0.000062024 0.000310595 8 7 -0.000034568 -0.000054991 -0.000460888 9 6 0.000024715 -0.000064951 0.000335081 10 7 -0.000032030 0.000057250 -0.000474482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474482 RMS 0.000222239 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= 2 J= 1 Difference= 1.5313777935D-03 Isotropic polarizability= 81.39 Bohr**3. 1 2 3 1 0.109421D+03 2 0.503974D-02 0.103443D+03 3 -0.858319D-03 0.214882D-02 0.313047D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.4841555395D-07 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 25 D= 3.9233711938D-03 Max difference in off-diagonal hyperpolarizabilities= 1.1145008568D-03 ZYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.149137D-02 K= 2 block: 1 2 1 -0.598428D-04 2 0.899865D-03 -0.204976D-03 K= 3 block: 1 2 3 1 0.217062D-02 2 -0.233817D-02 0.452471D-04 3 0.691594D-03 -0.138967D-03 0.810905D-02 Full mass-weighted force constant matrix: Low frequencies --- -4.2424 -3.1638 -2.7708 -0.0008 -0.0003 0.0005 Low frequencies --- 75.6423 106.3518 118.8687 Diagonal vibrational polarizability: 14.7117632 9.5474778 30.6427084 Diagonal vibrational hyperpolarizability: -0.0287057 0.0096598 0.0977723 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 -- 75.6423 106.3518 118.8687 Red. masses -- 13.7202 13.6687 13.8935 Frc consts -- 0.0463 0.0911 0.1157 IR Inten -- 0.0000 3.6663 0.0000 Raman Activ -- 0.0000 0.0000 15.1914 Depolar (P) -- 0.7446 0.7331 0.6767 Depolar (U) -- 0.8536 0.8460 0.8072 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.16 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.19 0.16 0.06 0.00 0.10 -0.06 0.00 3 7 0.00 0.00 0.46 0.44 -0.12 0.00 0.41 -0.26 0.00 4 6 0.00 0.00 0.00 0.00 0.16 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.19 -0.16 0.06 0.00 0.10 0.06 0.00 6 7 0.00 0.00 -0.46 -0.44 -0.12 0.00 0.41 0.26 0.00 7 6 0.00 0.00 0.19 0.16 0.06 0.00 -0.10 0.06 0.00 8 7 0.00 0.00 0.46 0.44 -0.12 0.00 -0.41 0.26 0.00 9 6 0.00 0.00 -0.19 -0.16 0.06 0.00 -0.10 -0.06 0.00 10 7 0.00 0.00 -0.46 -0.44 -0.12 0.00 -0.41 -0.26 0.00 4 5 6 A A A Frequencies -- 146.3587 154.1420 253.8981 Red. masses -- 13.4460 12.9371 12.8340 Frc consts -- 0.1697 0.1811 0.4875 IR Inten -- 11.3422 26.8311 0.0000 Raman Activ -- 0.0000 0.0000 8.6039 Depolar (P) -- 0.6940 0.6419 0.7500 Depolar (U) -- 0.8194 0.7819 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.00 0.00 0.00 0.00 -0.46 0.00 0.23 0.00 2 6 0.15 0.08 0.00 0.00 0.00 -0.17 -0.12 0.33 0.00 3 7 -0.25 0.34 0.00 0.00 0.00 0.34 0.32 0.05 0.00 4 6 0.28 0.00 0.00 0.00 0.00 -0.46 0.00 -0.23 0.00 5 6 0.15 -0.08 0.00 0.00 0.00 -0.17 0.12 0.33 0.00 6 7 -0.25 -0.34 0.00 0.00 0.00 0.34 -0.32 0.05 0.00 7 6 0.15 0.08 0.00 0.00 0.00 -0.17 0.12 -0.33 0.00 8 7 -0.25 0.34 0.00 0.00 0.00 0.34 -0.32 -0.05 0.00 9 6 0.15 -0.08 0.00 0.00 0.00 -0.17 -0.12 -0.33 0.00 10 7 -0.25 -0.34 0.00 0.00 0.00 0.34 0.32 -0.05 0.00 7 8 9 A A A Frequencies -- 267.8662 389.6071 438.1564 Red. masses -- 12.5329 12.3689 12.2116 Frc consts -- 0.5298 1.1062 1.3813 IR Inten -- 0.0000 0.0000 0.0021 Raman Activ -- 0.2558 6.6405 0.0000 Depolar (P) -- 0.7500 0.7500 0.7087 Depolar (U) -- 0.8571 0.8571 0.8295 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.35 0.00 0.00 0.00 0.00 0.06 0.00 2 6 0.00 0.00 0.35 0.00 0.00 -0.45 0.43 -0.19 0.00 3 7 0.00 0.00 -0.26 0.00 0.00 0.21 -0.08 0.14 0.00 4 6 0.00 0.00 -0.35 0.00 0.00 0.00 0.00 0.06 0.00 5 6 0.00 0.00 0.35 0.00 0.00 0.45 -0.43 -0.19 0.00 6 7 0.00 0.00 -0.26 0.00 0.00 -0.21 0.08 0.14 0.00 7 6 0.00 0.00 -0.35 0.00 0.00 0.45 0.43 -0.19 0.00 8 7 0.00 0.00 0.26 0.00 0.00 -0.21 -0.08 0.14 0.00 9 6 0.00 0.00 -0.35 0.00 0.00 -0.45 -0.43 -0.19 0.00 10 7 0.00 0.00 0.26 0.00 0.00 0.21 0.08 0.14 0.00 10 11 12 A A A Frequencies -- 473.9720 517.9088 536.2675 Red. masses -- 12.2158 12.5682 12.4759 Frc consts -- 1.6169 1.9862 2.1139 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 0.0000 0.2103 13.3847 Depolar (P) -- 0.3725 0.7499 0.1714 Depolar (U) -- 0.5428 0.8571 0.2927 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.10 0.00 0.10 0.00 0.00 2 6 0.00 0.00 0.47 0.42 0.00 0.00 0.43 -0.03 0.00 3 7 0.00 0.00 -0.16 0.06 0.26 0.00 0.05 0.24 0.00 4 6 0.00 0.00 0.00 0.00 -0.10 0.00 -0.10 0.00 0.00 5 6 0.00 0.00 -0.47 -0.42 0.00 0.00 0.43 0.04 0.00 6 7 0.00 0.00 0.16 -0.06 0.26 0.00 0.05 -0.24 0.00 7 6 0.00 0.00 0.47 -0.42 0.00 0.00 -0.43 0.03 0.00 8 7 0.00 0.00 -0.16 -0.06 -0.26 0.00 -0.05 -0.24 0.00 9 6 0.00 0.00 -0.47 0.42 0.00 0.00 -0.43 -0.04 0.00 10 7 0.00 0.00 0.16 0.06 -0.26 0.00 -0.05 0.24 0.00 13 14 15 A A A Frequencies -- 596.8517 603.5024 610.2921 Red. masses -- 12.3987 12.0970 12.6914 Frc consts -- 2.6023 2.5959 2.7851 IR Inten -- 2.0323 3.4212 0.0000 Raman Activ -- 0.0000 0.0000 0.4646 Depolar (P) -- 0.2499 0.3036 0.0496 Depolar (U) -- 0.3999 0.4658 0.0945 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.00 0.00 0.46 -0.04 0.00 0.00 2 6 -0.25 0.37 0.00 0.00 0.00 -0.36 0.14 -0.38 0.00 3 7 0.18 0.13 0.00 0.00 0.00 0.11 -0.21 -0.21 0.00 4 6 0.07 0.00 0.00 0.00 0.00 0.46 0.04 0.00 0.00 5 6 -0.25 -0.37 0.00 0.00 0.00 -0.36 0.14 0.38 0.00 6 7 0.18 -0.13 0.00 0.00 0.00 0.11 -0.21 0.21 0.00 7 6 -0.25 0.37 0.00 0.00 0.00 -0.36 -0.14 0.38 0.00 8 7 0.18 0.13 0.00 0.00 0.00 0.11 0.21 0.21 0.00 9 6 -0.25 -0.37 0.00 0.00 0.00 -0.36 -0.14 -0.38 0.00 10 7 0.18 -0.13 0.00 0.00 0.00 0.11 0.21 -0.21 0.00 16 17 18 A A A Frequencies -- 736.3077 982.5076 1167.7809 Red. masses -- 12.0327 12.3813 12.3850 Frc consts -- 3.8436 7.0419 9.9511 IR Inten -- 0.0000 9.8875 34.1322 Raman Activ -- 17.4504 0.0000 0.0000 Depolar (P) -- 0.7500 0.6735 0.7413 Depolar (U) -- 0.8571 0.8049 0.8514 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.60 0.58 0.00 0.00 0.00 0.62 0.00 2 6 0.00 0.00 -0.25 -0.18 -0.04 0.00 -0.04 -0.10 0.00 3 7 0.00 0.00 0.06 -0.10 -0.20 0.00 -0.12 -0.18 0.00 4 6 0.00 0.00 -0.60 0.58 0.00 0.00 0.00 0.62 0.00 5 6 0.00 0.00 -0.25 -0.18 0.04 0.00 0.04 -0.10 0.00 6 7 0.00 0.00 0.06 -0.10 0.20 0.00 0.12 -0.18 0.00 7 6 0.00 0.00 0.25 -0.18 -0.04 0.00 -0.04 -0.10 0.00 8 7 0.00 0.00 -0.06 -0.10 -0.20 0.00 -0.12 -0.18 0.00 9 6 0.00 0.00 0.25 -0.18 0.04 0.00 0.04 -0.10 0.00 10 7 0.00 0.00 -0.06 -0.10 0.20 0.00 0.12 -0.18 0.00 19 20 21 A A A Frequencies -- 1304.7299 1587.7929 2344.9700 Red. masses -- 12.2072 12.0333 12.6905 Frc consts -- 12.2436 17.8740 41.1153 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 50.8712 386.6973 802.7166 Depolar (P) -- 0.7500 0.1937 0.1186 Depolar (U) -- 0.8571 0.3246 0.2120 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.66 0.00 0.70 0.00 0.00 0.05 0.00 0.00 2 6 0.03 -0.08 0.00 -0.04 0.01 0.00 -0.21 -0.34 0.00 3 7 -0.09 -0.13 0.00 -0.03 -0.06 0.00 0.16 0.25 0.00 4 6 0.00 -0.66 0.00 -0.70 0.00 0.00 -0.05 0.00 0.00 5 6 -0.03 -0.08 0.00 -0.04 -0.01 0.00 -0.22 0.34 0.00 6 7 0.09 -0.13 0.00 -0.03 0.06 0.00 0.16 -0.25 0.00 7 6 -0.03 0.08 0.00 0.04 -0.01 0.00 0.21 0.34 0.00 8 7 0.09 0.13 0.00 0.03 0.06 0.00 -0.16 -0.25 0.00 9 6 0.03 0.08 0.00 0.04 0.01 0.00 0.22 -0.34 0.00 10 7 -0.09 0.13 0.00 0.03 -0.06 0.00 -0.16 0.25 0.00 22 23 24 A A A Frequencies -- 2345.3366 2349.5619 2369.2512 Red. masses -- 12.6778 12.6716 12.6717 Frc consts -- 41.0871 41.2150 41.9088 IR Inten -- 0.0000 30.8630 6.9447 Raman Activ -- 627.7705 0.0000 0.0000 Depolar (P) -- 0.7500 0.3407 0.5977 Depolar (U) -- 0.8571 0.5083 0.7482 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.11 0.00 -0.07 0.00 0.00 2 6 0.22 0.34 0.00 -0.22 -0.34 0.00 0.22 0.34 0.00 3 7 -0.16 -0.25 0.00 0.16 0.24 0.00 -0.16 -0.24 0.00 4 6 0.00 0.10 0.00 0.00 0.10 0.00 -0.07 0.00 0.00 5 6 -0.21 0.34 0.00 0.22 -0.34 0.00 0.22 -0.34 0.00 6 7 0.16 -0.24 0.00 -0.16 0.24 0.00 -0.16 0.24 0.00 7 6 -0.22 -0.34 0.00 -0.22 -0.34 0.00 0.22 0.34 0.00 8 7 0.16 0.25 0.00 0.16 0.24 0.00 -0.16 -0.24 0.00 9 6 0.21 -0.34 0.00 0.22 -0.34 0.00 0.22 -0.34 0.00 10 7 -0.16 0.24 0.00 -0.16 0.24 0.00 -0.16 0.24 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 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 7 and mass 14.00307 Molecular mass: 128.01230 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1221.667611240.823212462.49081 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07090 0.06980 0.03517 Rotational constants (GHZ): 1.47728 1.45447 0.73289 Zero-point vibrational energy 122485.2 (Joules/Mol) 29.27466 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 108.83 153.02 171.03 210.58 221.78 (Kelvin) 365.30 385.40 560.56 630.41 681.94 745.15 771.57 858.74 868.30 878.07 1059.38 1413.61 1680.17 1877.21 2284.48 3373.88 3374.41 3380.49 3408.82 Zero-point correction= 0.046652 (Hartree/Particle) Thermal correction to Energy= 0.055811 Thermal correction to Enthalpy= 0.056756 Thermal correction to Gibbs Free Energy= 0.011717 Sum of electronic and zero-point Energies= -447.471686 Sum of electronic and thermal Energies= -447.462527 Sum of electronic and thermal Enthalpies= -447.461583 Sum of electronic and thermal Free Energies= -447.506622 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 35.022 30.336 94.793 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.454 Rotational 0.889 2.981 29.702 Vibrational 33.245 24.374 24.636 Vibration 1 0.599 1.965 4.001 Vibration 2 0.605 1.944 3.334 Vibration 3 0.609 1.934 3.119 Vibration 4 0.617 1.907 2.719 Vibration 5 0.620 1.898 2.620 Vibration 6 0.665 1.756 1.703 Vibration 7 0.673 1.732 1.610 Vibration 8 0.758 1.492 1.002 Vibration 9 0.798 1.387 0.832 Vibration 10 0.831 1.308 0.727 Vibration 11 0.873 1.210 0.615 Vibration 12 0.891 1.170 0.573 Vibration 13 0.955 1.038 0.455 Vibration 14 0.962 1.024 0.444 Vibration 15 0.969 1.010 0.432 Q Log10(Q) Ln(Q) Total Bot 0.408126D-05 -5.389206 -12.409106 Total V=0 0.117286D+17 16.069246 37.000805 Vib (Bot) 0.103656D-18 -18.984404 -43.713206 Vib (Bot) 1 0.272439D+01 0.435269 1.002243 Vib (Bot) 2 0.192726D+01 0.284941 0.656101 Vib (Bot) 3 0.171964D+01 0.235437 0.542113 Vib (Bot) 4 0.138686D+01 0.142034 0.327045 Vib (Bot) 5 0.131388D+01 0.118554 0.272981 Vib (Bot) 6 0.767272D+00 -0.115051 -0.264914 Vib (Bot) 7 0.722267D+00 -0.141302 -0.325360 Vib (Bot) 8 0.460930D+00 -0.336365 -0.774509 Vib (Bot) 9 0.395120D+00 -0.403271 -0.928565 Vib (Bot) 10 0.354681D+00 -0.450162 -1.036537 Vib (Bot) 11 0.312262D+00 -0.505481 -1.163913 Vib (Bot) 12 0.296482D+00 -0.528002 -1.215769 Vib (Bot) 13 0.250989D+00 -0.600346 -1.382347 Vib (Bot) 14 0.246530D+00 -0.608130 -1.400270 Vib (Bot) 15 0.242076D+00 -0.616048 -1.418504 Vib (V=0) 0.297884D+03 2.474048 5.696705 Vib (V=0) 1 0.326989D+01 0.514533 1.184756 Vib (V=0) 2 0.249107D+01 0.396385 0.912711 Vib (V=0) 3 0.229085D+01 0.359997 0.828923 Vib (V=0) 4 0.197424D+01 0.295401 0.680185 Vib (V=0) 5 0.190580D+01 0.280077 0.644901 Vib (V=0) 6 0.141581D+01 0.151005 0.347701 Vib (V=0) 7 0.137845D+01 0.139390 0.320958 Vib (V=0) 8 0.118004D+01 0.071897 0.165550 Vib (V=0) 9 0.113728D+01 0.055866 0.128636 Vib (V=0) 10 0.111302D+01 0.046505 0.107081 Vib (V=0) 11 0.108950D+01 0.037226 0.085717 Vib (V=0) 12 0.108129D+01 0.033943 0.078158 Vib (V=0) 13 0.105946D+01 0.025085 0.057759 Vib (V=0) 14 0.105747D+01 0.024270 0.055883 Vib (V=0) 15 0.105552D+01 0.023466 0.054032 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.569289D+08 7.755333 17.857313 Rotational 0.691616D+06 5.839865 13.446787 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009086 0.000014081 0.000000747 2 6 -0.000068148 -0.000004961 0.000001109 3 7 0.000063639 -0.000002018 0.000000868 4 6 0.000008919 -0.000014704 -0.000007757 5 6 0.000040224 0.000055669 -0.000006509 6 7 -0.000029294 -0.000056211 0.000003889 7 6 0.000067926 0.000008789 -0.000007461 8 7 -0.000063116 -0.000000698 0.000006057 9 6 -0.000041380 -0.000056013 0.000013454 10 7 0.000030316 0.000056066 -0.000004397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068148 RMS 0.000034658 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000009( 1) 0.000014( 11) 0.000001( 21) 2 C -0.000068( 2) -0.000005( 12) 0.000001( 22) 3 N 0.000064( 3) -0.000002( 13) 0.000001( 23) 4 C 0.000009( 4) -0.000015( 14) -0.000008( 24) 5 C 0.000040( 5) 0.000056( 15) -0.000007( 25) 6 N -0.000029( 6) -0.000056( 16) 0.000004( 26) 7 C 0.000068( 7) 0.000009( 17) -0.000007( 27) 8 N -0.000063( 8) -0.000001( 18) 0.000006( 28) 9 C -0.000041( 9) -0.000056( 19) 0.000013( 29) 10 N 0.000030( 10) 0.000056( 20) -0.000004( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000068148 RMS 0.000034658 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 --- 0.00297 0.00585 0.00743 0.01092 0.01168 Eigenvalues --- 0.03137 0.03415 0.07126 0.08890 0.10413 Eigenvalues --- 0.12775 0.13519 0.16693 0.16723 0.18009 Eigenvalues --- 0.24697 0.45323 0.63983 0.78722 1.14824 Eigenvalues --- 2.65533 2.65709 2.66185 2.70746 Angle between quadratic step and forces= 78.67 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000001 0.000005 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.69602 -0.00001 0.00000 0.00001 0.00001 0.69603 Y1 -1.09242 0.00001 0.00000 0.00007 0.00007 -1.09235 Z1 -0.06036 0.00000 0.00000 -0.00025 -0.00024 -0.06060 X2 3.39735 -0.00007 0.00000 0.00000 0.00000 3.39736 Y2 -1.04717 0.00000 0.00000 -0.00001 -0.00001 -1.04718 Z2 -0.05777 0.00000 0.00000 0.00002 0.00002 -0.05775 X3 5.59464 0.00006 0.00000 0.00005 0.00005 5.59469 Y3 -1.05152 0.00000 0.00000 -0.00027 -0.00027 -1.05179 Z3 -0.05802 0.00000 0.00000 0.00029 0.00030 -0.05773 X4 -0.69599 0.00001 0.00000 -0.00004 -0.00004 -0.69603 Y4 1.09233 -0.00001 0.00000 0.00001 0.00001 1.09234 Z4 0.06079 -0.00001 0.00000 -0.00017 -0.00017 0.06062 X5 -0.48973 0.00004 0.00000 0.00016 0.00016 -0.48957 Y5 -3.51627 0.00006 0.00000 0.00001 0.00001 -3.51626 Z5 -0.19516 -0.00001 0.00000 -0.00029 -0.00028 -0.19545 X6 -1.41655 -0.00003 0.00000 0.00010 0.00010 -1.41645 Y6 -5.50543 -0.00006 0.00000 -0.00004 -0.00004 -5.50547 Z6 -0.30622 0.00000 0.00000 0.00011 0.00012 -0.30610 X7 -3.39733 0.00007 0.00000 -0.00003 -0.00003 -3.39735 Y7 1.04712 0.00001 0.00000 0.00005 0.00005 1.04718 Z7 0.05786 -0.00001 0.00000 -0.00010 -0.00009 0.05777 X8 -5.59461 -0.00006 0.00000 -0.00008 -0.00008 -5.59469 Y8 1.05170 0.00000 0.00000 0.00008 0.00008 1.05178 Z8 0.05740 0.00001 0.00000 0.00035 0.00035 0.05775 X9 0.48973 -0.00004 0.00000 -0.00017 -0.00016 0.48957 Y9 3.51621 -0.00006 0.00000 0.00005 0.00005 3.51626 Z9 0.19536 0.00001 0.00000 0.00010 0.00011 0.19547 X10 1.41647 0.00003 0.00000 -0.00002 -0.00002 1.41645 Y10 5.50541 0.00006 0.00000 0.00005 0.00005 5.50546 Z10 0.30623 0.00000 0.00000 -0.00011 -0.00011 0.30612 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000353 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-1.436212D-08 Optimization completed. -- Stationary point found. 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THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 45 minutes 30.0 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 00:41:02 2010.