Entering Gaussian System, Link 0=g03 Input=d00020.gjf Output=d00020.log Initial command: l1.exe .\gxx.inp d00020.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3340. 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; ---------- 2-Pyridone ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.82801 0. -0.81731 C -0.88881 0.00004 0.59627 C 0.42549 0.00002 1.216 C 1.57154 0. 0.47258 C 1.53489 -0.00003 -0.95466 C 0.3142 -0.00003 -1.56323 H 0.44192 0.00003 2.30025 H 2.53608 -0.00001 0.97492 H 2.44276 -0.00004 -1.54525 H 0.18195 -0.00005 -2.64019 H -1.73558 -0.00001 -1.26871 O -1.97686 0.00002 1.16229 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 7 0 -0.828013 -0.000004 -0.817308 2 6 0 -0.888808 0.000037 0.596270 3 6 0 0.425486 0.000019 1.216002 4 6 0 1.571538 -0.000004 0.472585 5 6 0 1.534890 -0.000025 -0.954656 6 6 0 0.314200 -0.000030 -1.563235 7 1 0 0.441916 0.000027 2.300251 8 1 0 2.536083 -0.000009 0.974921 9 1 0 2.442757 -0.000045 -1.545254 10 1 0 0.181946 -0.000052 -2.640186 11 1 0 -1.735583 -0.000011 -1.268714 12 8 0 -1.976857 0.000017 1.162292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.414884 0.000000 3 C 2.388642 1.453078 0.000000 4 C 2.724275 2.463454 1.366055 0.000000 5 C 2.366892 2.877444 2.437732 1.427711 0.000000 6 C 1.364206 2.471981 2.781464 2.392794 1.363984 7 H 3.366288 2.162032 1.084374 2.148584 3.433513 8 H 3.811722 3.445759 2.124321 1.087514 2.173857 9 H 3.350798 3.960486 3.419637 2.197884 1.083064 10 H 2.083964 3.408983 3.863871 3.408858 2.161358 11 H 1.013633 2.048217 3.293028 3.737536 3.285518 12 O 2.288812 1.226471 2.402943 3.614804 4.100468 6 7 8 9 10 6 C 0.000000 7 H 3.865596 0.000000 8 H 3.373277 2.478313 0.000000 9 H 2.128633 4.334890 2.521902 0.000000 10 H 1.085042 4.947273 4.314042 2.512000 0.000000 11 H 2.070834 4.180792 4.825042 4.187482 2.357510 12 O 3.560539 2.673091 4.516827 5.183029 4.372559 11 12 11 H 0.000000 12 O 2.442951 0.000000 Stoichiometry C5H5NO Framework group C1[X(C5H5NO)] Deg. of freedom 30 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 7 0 -0.300973 -1.123839 -0.000004 2 6 0 -1.068320 0.064890 -0.000023 3 6 0 -0.247918 1.264214 -0.000003 4 6 0 1.116742 1.202480 0.000002 5 6 0 1.806936 -0.047317 0.000000 6 6 0 1.061643 -1.189679 0.000003 7 1 0 -0.782090 2.207891 0.000006 8 1 0 1.694791 2.123645 0.000010 9 1 0 2.888829 -0.097675 0.000006 10 1 0 1.492206 -2.185637 0.000010 11 1 0 -0.855628 -1.972254 0.000002 12 8 0 -2.293225 0.002923 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6479409 2.7739363 1.8602775 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 -0.568756047306 -2.123747526496 -0.000007087186 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 N1 Shell 2 SP 3 bf 2 - 5 -0.568756047306 -2.123747526496 -0.000007087186 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 N1 Shell 3 SP 1 bf 6 - 9 -0.568756047306 -2.123747526496 -0.000007087186 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 -0.568756047306 -2.123747526496 -0.000007087186 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.018832146303 0.122624182455 -0.000042754895 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 -2.018832146303 0.122624182455 -0.000042754895 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 -2.018832146303 0.122624182455 -0.000042754895 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.018832146303 0.122624182455 -0.000042754895 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.468496790129 2.389017382290 -0.000004761828 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.468496790129 2.389017382290 -0.000004761828 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.468496790129 2.389017382290 -0.000004761828 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.468496790129 2.389017382290 -0.000004761828 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.110335802549 2.272357490353 0.000003651219 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 2.110335802549 2.272357490353 0.000003651219 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 2.110335802549 2.272357490353 0.000003651219 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.110335802549 2.272357490353 0.000003651219 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.414614005832 -0.089415931812 0.000000000000 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 3.414614005832 -0.089415931812 0.000000000000 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 3.414614005832 -0.089415931812 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.414614005832 -0.089415931812 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.006215038139 -2.248168338023 0.000006364652 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 2.006215038139 -2.248168338023 0.000006364652 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 2.006215038139 -2.248168338023 0.000006364652 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.006215038139 -2.248168338023 0.000006364652 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -1.477935225158 4.172308822747 0.000011317293 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -1.477935225158 4.172308822747 0.000011317293 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 3.202690127705 4.013108381133 0.000018098608 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 3.202690127705 4.013108381133 0.000018098608 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 5.459094903633 -0.184579079331 0.000011750839 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 5.459094903633 -0.184579079331 0.000011750839 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.819859883379 -4.130256002213 0.000017977906 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.819859883379 -4.130256002213 0.000017977906 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.616902422219 -3.727020478362 0.000003521067 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.616902422219 -3.727020478362 0.000003521067 0.1612777588D+00 0.1000000000D+01 Atom O12 Shell 35 S 6 bf 101 - 101 -4.333566299591 0.005522791240 0.000025109953 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O12 Shell 36 SP 3 bf 102 - 105 -4.333566299591 0.005522791240 0.000025109953 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O12 Shell 37 SP 1 bf 106 - 109 -4.333566299591 0.005522791240 0.000025109953 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 38 D 1 bf 110 - 115 -4.333566299591 0.005522791240 0.000025109953 0.8000000000D+00 0.1000000000D+01 There are 115 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. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.6084336013 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) 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) 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) = -323.517906200 A.U. after 15 cycles Convg = 0.7005D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 27 vectors were produced by pass 5. 5 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.31D-15 Conv= 1.00D-12. Inverted reduced A of dimension 213 with in-core refinement. Isotropic polarizability for W= 0.000000 56.48 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.09990 -14.39322 -10.28404 -10.25302 -10.21450 Alpha occ. eigenvalues -- -10.19959 -10.19402 -1.02659 -0.95262 -0.81718 Alpha occ. eigenvalues -- -0.75647 -0.65247 -0.63438 -0.56117 -0.50324 Alpha occ. eigenvalues -- -0.48679 -0.46110 -0.43322 -0.42141 -0.38631 Alpha occ. eigenvalues -- -0.37546 -0.33893 -0.30466 -0.24628 -0.21637 Alpha virt. eigenvalues -- -0.03864 0.01699 0.06526 0.11189 0.13289 Alpha virt. eigenvalues -- 0.14328 0.16144 0.17547 0.21802 0.27344 Alpha virt. eigenvalues -- 0.28726 0.30938 0.32555 0.45477 0.47308 Alpha virt. eigenvalues -- 0.50323 0.52071 0.52775 0.57711 0.57743 Alpha virt. eigenvalues -- 0.59073 0.59844 0.61071 0.63792 0.65313 Alpha virt. eigenvalues -- 0.68093 0.68167 0.79346 0.81283 0.81604 Alpha virt. eigenvalues -- 0.82689 0.84920 0.84964 0.88828 0.91059 Alpha virt. eigenvalues -- 0.94804 0.98014 1.03606 1.04020 1.04754 Alpha virt. eigenvalues -- 1.10941 1.17272 1.19829 1.22560 1.32673 Alpha virt. eigenvalues -- 1.36846 1.39793 1.42763 1.45889 1.47252 Alpha virt. eigenvalues -- 1.47372 1.48637 1.61669 1.70667 1.74365 Alpha virt. eigenvalues -- 1.82362 1.84577 1.89716 1.90431 1.93976 Alpha virt. eigenvalues -- 1.97350 1.98095 2.06631 2.09129 2.12626 Alpha virt. eigenvalues -- 2.13842 2.19390 2.24095 2.27923 2.31538 Alpha virt. eigenvalues -- 2.34322 2.53525 2.56440 2.63499 2.64903 Alpha virt. eigenvalues -- 2.66455 2.68405 2.74023 2.75415 2.82737 Alpha virt. eigenvalues -- 3.00297 3.15011 3.37074 3.95349 4.05383 Alpha virt. eigenvalues -- 4.09714 4.20839 4.25781 4.45900 4.68916 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.09990 -14.39322 -10.28404 -10.25302 -10.21450 1 1 N 1S 0.00004 0.99260 -0.00016 -0.00015 -0.00004 2 2S 0.00022 0.03490 -0.00006 0.00006 -0.00015 3 2PX 0.00007 0.00014 -0.00006 -0.00012 -0.00003 4 2PY 0.00003 -0.00016 -0.00013 0.00001 -0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00201 0.00432 0.00253 0.00014 0.00144 7 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0.73578 35 2PZ 0.59048 36 3S 0.56144 37 3PX 0.16242 38 3PY 0.24645 39 3PZ 0.45054 40 4XX 0.00300 41 4YY 0.00872 42 4ZZ -0.02429 43 4XY 0.01421 44 4XZ 0.00456 45 4YZ 0.00173 46 4 C 1S 1.99190 47 2S 0.71658 48 2PX 0.77475 49 2PY 0.75104 50 2PZ 0.53283 51 3S 0.50694 52 3PX 0.19284 53 3PY 0.20693 54 3PZ 0.40270 55 4XX 0.00308 56 4YY 0.00845 57 4ZZ -0.02490 58 4XY 0.01437 59 4XZ 0.00647 60 4YZ 0.00339 61 5 C 1S 1.99180 62 2S 0.69881 63 2PX 0.74817 64 2PY 0.74236 65 2PZ 0.61822 66 3S 0.52206 67 3PX 0.24946 68 3PY 0.14721 69 3PZ 0.46424 70 4XX 0.01559 71 4YY -0.00025 72 4ZZ -0.02445 73 4XY 0.01091 74 4XZ 0.00227 75 4YZ 0.00532 76 6 C 1S 1.99169 77 2S 0.72045 78 2PX 0.69198 79 2PY 0.79235 80 2PZ 0.57196 81 3S 0.39219 82 3PX 0.09677 83 3PY 0.22135 84 3PZ 0.38936 85 4XX 0.00744 86 4YY 0.01425 87 4ZZ -0.02614 88 4XY 0.01357 89 4XZ 0.01248 90 4YZ 0.00357 91 7 H 1S 0.52837 92 2S 0.31948 93 8 H 1S 0.53209 94 2S 0.32101 95 9 H 1S 0.52981 96 2S 0.32663 97 10 H 1S 0.53104 98 2S 0.30199 99 11 H 1S 0.50179 100 2S 0.15706 101 12 O 1S 1.99238 102 2S 0.89826 103 2PX 0.89458 104 2PY 1.10123 105 2PZ 0.88277 106 3S 1.05093 107 3PX 0.45073 108 3PY 0.68705 109 3PZ 0.58585 110 4XX 0.00006 111 4YY -0.01453 112 4ZZ -0.01147 113 4XY 0.00674 114 4XZ 0.00985 115 4YZ 0.00005 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.111002 0.204265 -0.091602 -0.024927 -0.025528 0.306228 2 C 0.204265 4.278946 0.405941 -0.004524 -0.024350 -0.016044 3 C -0.091602 0.405941 5.196379 0.494123 -0.021647 -0.029672 4 C -0.024927 -0.004524 0.494123 4.896523 0.474039 -0.036426 5 C -0.025528 -0.024350 -0.021647 0.474039 4.888213 0.602026 6 C 0.306228 -0.016044 -0.029672 -0.036426 0.602026 4.761607 7 H 0.005700 -0.033696 0.358005 -0.042503 0.004486 0.000206 8 H -0.000190 0.002918 -0.035238 0.357769 -0.043733 0.005511 9 H 0.003884 0.000468 0.004359 -0.034998 0.368818 -0.042456 10 H -0.046229 0.001263 -0.000168 0.004481 -0.035141 0.365914 11 H 0.280901 -0.006830 0.009278 -0.000619 0.004324 -0.027011 12 O -0.099508 0.596529 -0.074729 0.004435 0.000198 0.003381 7 8 9 10 11 12 1 N 0.005700 -0.000190 0.003884 -0.046229 0.280901 -0.099508 2 C -0.033696 0.002918 0.000468 0.001263 -0.006830 0.596529 3 C 0.358005 -0.035238 0.004359 -0.000168 0.009278 -0.074729 4 C -0.042503 0.357769 -0.034998 0.004481 -0.000619 0.004435 5 C 0.004486 -0.043733 0.368818 -0.035141 0.004324 0.000198 6 C 0.000206 0.005511 -0.042456 0.365914 -0.027011 0.003381 7 H 0.562790 -0.006721 -0.000143 0.000018 -0.000180 -0.000118 8 H -0.006721 0.577819 -0.004807 -0.000186 0.000026 -0.000065 9 H -0.000143 -0.004807 0.565547 -0.004104 -0.000128 0.000002 10 H 0.000018 -0.000186 -0.004104 0.554210 -0.006915 -0.000109 11 H -0.000180 0.000026 -0.000128 -0.006915 0.395195 0.010815 12 O -0.000118 -0.000065 0.000002 -0.000109 0.010815 8.093641 Mulliken atomic charges: 1 1 N -0.623996 2 C 0.595114 3 C -0.215029 4 C -0.087373 5 C -0.191705 6 C 0.106737 7 H 0.152157 8 H 0.146897 9 H 0.143558 10 H 0.166966 11 H 0.341144 12 O -0.534471 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.282852 2 C 0.595114 3 C -0.062872 4 C 0.059525 5 C -0.048147 6 C 0.273703 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.534471 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.457427 2 C 0.894526 3 C -0.244860 4 C 0.266152 5 C -0.280057 6 C 0.260890 7 H 0.045103 8 H 0.024147 9 H 0.044367 10 H 0.041216 11 H 0.216188 12 O -0.810245 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.241240 2 C 0.894526 3 C -0.199757 4 C 0.290300 5 C -0.235690 6 C 0.302106 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.810245 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 632.0278 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8879 Y= -1.4763 Z= 0.0000 Tot= 4.1587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.9592 YY= -30.9257 ZZ= -41.9591 XY= 0.7850 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3446 YY= 8.6890 ZZ= -2.3444 XY= 0.7850 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3412 YYY= -11.2486 ZZZ= 0.0001 XYY= -2.4175 XXY= -2.2408 XXZ= -0.0001 XZZ= -5.5992 YZZ= -1.5816 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.1429 YYYY= -235.5322 ZZZZ= -40.0020 XXXY= 3.1749 XXXZ= 0.0004 YYYX= 4.2472 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -113.4360 XXZZ= -91.2229 YYZZ= -58.1489 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.6396 N-N= 2.746084336013D+02 E-N=-1.302453826104D+03 KE= 3.204961171401D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.09990 29.02597 2 (A)--O -14.39322 21.95504 3 (A)--O -10.28404 15.88645 4 (A)--O -10.25302 15.88057 5 (A)--O -10.21450 15.88056 6 (A)--O -10.19959 15.87976 7 (A)--O -10.19402 15.87963 8 (A)--O -1.02659 2.34814 9 (A)--O -0.95262 2.17324 10 (A)--O -0.81718 1.61543 11 (A)--O -0.75647 1.75401 12 (A)--O -0.65247 1.52979 13 (A)--O -0.63438 1.62209 14 (A)--O -0.56117 1.37661 15 (A)--O -0.50324 1.47847 16 (A)--O -0.48679 1.39717 17 (A)--O -0.46110 1.30774 18 (A)--O -0.43322 1.25259 19 (A)--O -0.42141 1.81112 20 (A)--O -0.38631 1.96294 21 (A)--O -0.37546 1.43141 22 (A)--O -0.33893 1.52657 23 (A)--O -0.30466 1.25562 24 (A)--O -0.24628 2.36560 25 (A)--O -0.21637 1.65156 26 (A)--V -0.03864 1.50791 27 (A)--V 0.01699 1.72668 28 (A)--V 0.06526 1.00818 29 (A)--V 0.11189 1.04632 30 (A)--V 0.13289 1.19379 31 (A)--V 0.14328 1.94471 32 (A)--V 0.16144 1.22789 33 (A)--V 0.17547 1.23199 34 (A)--V 0.21802 2.00149 35 (A)--V 0.27344 1.68557 36 (A)--V 0.28726 1.68686 37 (A)--V 0.30938 2.01563 38 (A)--V 0.32555 1.79220 39 (A)--V 0.45477 2.10997 40 (A)--V 0.47308 2.06573 41 (A)--V 0.50323 2.00072 42 (A)--V 0.52071 2.08949 43 (A)--V 0.52775 2.25928 44 (A)--V 0.57711 2.23285 45 (A)--V 0.57743 2.02471 46 (A)--V 0.59073 1.94643 47 (A)--V 0.59844 2.09316 48 (A)--V 0.61071 2.23353 49 (A)--V 0.63792 2.15449 50 (A)--V 0.65313 2.16238 51 (A)--V 0.68093 3.30029 52 (A)--V 0.68167 2.30796 53 (A)--V 0.79346 2.47984 54 (A)--V 0.81283 2.61528 55 (A)--V 0.81604 2.65027 56 (A)--V 0.82689 2.69875 57 (A)--V 0.84920 2.78216 58 (A)--V 0.84964 2.89989 59 (A)--V 0.88828 2.67360 60 (A)--V 0.91059 2.67028 61 (A)--V 0.94804 2.54714 62 (A)--V 0.98014 2.42173 63 (A)--V 1.03606 2.38060 64 (A)--V 1.04020 3.47269 65 (A)--V 1.04754 2.52562 66 (A)--V 1.10941 2.61806 67 (A)--V 1.17272 2.66021 68 (A)--V 1.19829 2.41094 69 (A)--V 1.22560 2.39590 70 (A)--V 1.32673 2.45023 71 (A)--V 1.36846 2.52206 72 (A)--V 1.39793 2.81031 73 (A)--V 1.42763 2.62871 74 (A)--V 1.45889 2.63881 75 (A)--V 1.47252 2.69090 76 (A)--V 1.47372 2.75924 77 (A)--V 1.48637 2.69451 78 (A)--V 1.61669 2.77364 79 (A)--V 1.70667 2.91884 80 (A)--V 1.74365 3.27292 81 (A)--V 1.82362 2.83570 82 (A)--V 1.84577 3.01677 83 (A)--V 1.89716 3.09818 84 (A)--V 1.90431 3.51908 85 (A)--V 1.93976 3.33913 86 (A)--V 1.97350 3.57708 87 (A)--V 1.98095 3.22730 88 (A)--V 2.06631 3.71920 89 (A)--V 2.09129 3.66627 90 (A)--V 2.12626 3.33659 91 (A)--V 2.13842 3.60301 92 (A)--V 2.19390 3.79646 93 (A)--V 2.24095 3.47309 94 (A)--V 2.27923 3.54096 95 (A)--V 2.31538 3.60253 96 (A)--V 2.34322 3.92954 97 (A)--V 2.53525 4.26797 98 (A)--V 2.56440 4.08434 99 (A)--V 2.63499 3.91159 100 (A)--V 2.64903 3.91178 101 (A)--V 2.66455 4.31871 102 (A)--V 2.68405 4.51889 103 (A)--V 2.74023 4.72585 104 (A)--V 2.75415 4.68679 105 (A)--V 2.82737 4.64864 106 (A)--V 3.00297 5.06363 107 (A)--V 3.15011 4.91711 108 (A)--V 3.37074 5.32272 109 (A)--V 3.95349 10.35447 110 (A)--V 4.05383 10.21125 111 (A)--V 4.09714 10.18904 112 (A)--V 4.20839 10.13864 113 (A)--V 4.25781 10.30201 114 (A)--V 4.45900 10.62322 115 (A)--V 4.68916 11.07342 Total kinetic energy from orbitals= 3.204961171401D+02 Exact polarizability: 80.411 -0.995 66.642 0.000 0.000 22.380 Approx polarizability: 146.175 -1.844 107.748 0.000 0.000 33.457 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000328486 0.000002235 0.000210496 2 6 0.000505158 -0.000008968 -0.000364313 3 6 -0.000120471 0.000002733 0.000114634 4 6 -0.000029534 0.000000390 -0.000017875 5 6 -0.000211913 -0.000000450 0.000068837 6 6 0.000360475 0.000000851 -0.000192467 7 1 0.000046635 0.000000125 -0.000045885 8 1 0.000022042 -0.000000343 -0.000003011 9 1 0.000014207 0.000000084 -0.000011532 10 1 0.000008760 -0.000000090 0.000043933 11 1 0.000046792 -0.000000208 -0.000000691 12 8 -0.000313666 0.000003641 0.000197874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505158 RMS 0.000160948 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000328( 1) 0.000002( 13) 0.000210( 25) 2 C 0.000505( 2) -0.000009( 14) -0.000364( 26) 3 C -0.000120( 3) 0.000003( 15) 0.000115( 27) 4 C -0.000030( 4) 0.000000( 16) -0.000018( 28) 5 C -0.000212( 5) 0.000000( 17) 0.000069( 29) 6 C 0.000360( 6) 0.000001( 18) -0.000192( 30) 7 H 0.000047( 7) 0.000000( 19) -0.000046( 31) 8 H 0.000022( 8) 0.000000( 20) -0.000003( 32) 9 H 0.000014( 9) 0.000000( 21) -0.000012( 33) 10 H 0.000009( 10) 0.000000( 22) 0.000044( 34) 11 H 0.000047( 11) 0.000000( 23) -0.000001( 35) 12 O -0.000314( 12) 0.000004( 24) 0.000198( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000505158 RMS 0.000160948 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. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.6084336013 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 The nuclear repulsion energy is now 274.6084336013 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) = -323.515159372 A.U. after 11 cycles Convg = 0.3593D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.05D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 56.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09852 -14.39315 -10.28318 -10.25512 -10.21607 Alpha occ. eigenvalues -- -10.20226 -10.19478 -1.02540 -0.95251 -0.81866 Alpha occ. eigenvalues -- -0.75778 -0.65362 -0.63527 -0.56244 -0.50457 Alpha occ. eigenvalues -- -0.48859 -0.46231 -0.43325 -0.42217 -0.38591 Alpha occ. eigenvalues -- -0.37666 -0.33885 -0.30586 -0.24436 -0.21672 Alpha virt. eigenvalues -- -0.03981 0.01612 0.06382 0.10964 0.13054 Alpha virt. eigenvalues -- 0.14258 0.15612 0.17444 0.21669 0.27344 Alpha virt. eigenvalues -- 0.28545 0.30853 0.32493 0.45319 0.47155 Alpha virt. eigenvalues -- 0.50170 0.51930 0.52729 0.57436 0.57578 Alpha virt. eigenvalues -- 0.58897 0.59729 0.60837 0.63870 0.65155 Alpha virt. eigenvalues -- 0.68045 0.68223 0.79391 0.81282 0.81327 Alpha virt. eigenvalues -- 0.82448 0.84821 0.85016 0.88764 0.90877 Alpha virt. eigenvalues -- 0.94564 0.98010 1.03535 1.04343 1.04796 Alpha virt. eigenvalues -- 1.10830 1.17230 1.19748 1.22469 1.32616 Alpha virt. eigenvalues -- 1.36800 1.39871 1.42738 1.45800 1.47096 Alpha virt. eigenvalues -- 1.47271 1.48525 1.61614 1.70582 1.74353 Alpha virt. eigenvalues -- 1.82575 1.84698 1.89745 1.90308 1.93907 Alpha virt. eigenvalues -- 1.97283 1.98110 2.06496 2.09090 2.12526 Alpha virt. eigenvalues -- 2.13812 2.19323 2.23918 2.27838 2.31430 Alpha virt. eigenvalues -- 2.34344 2.53407 2.56341 2.63484 2.64968 Alpha virt. eigenvalues -- 2.66304 2.68314 2.73973 2.75324 2.82604 Alpha virt. eigenvalues -- 3.00560 3.15055 3.36969 3.95378 4.05260 Alpha virt. eigenvalues -- 4.09683 4.20738 4.25701 4.45806 4.68939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.113136 0.201111 -0.092839 -0.024567 -0.025779 0.307505 2 C 0.201111 4.281756 0.403108 -0.004739 -0.023983 -0.015767 3 C -0.092839 0.403108 5.196937 0.493829 -0.021398 -0.029472 4 C -0.024567 -0.004739 0.493829 4.900943 0.472271 -0.035861 5 C -0.025779 -0.023983 -0.021398 0.472271 4.894643 0.601682 6 C 0.307505 -0.015767 -0.029472 -0.035861 0.601682 4.759250 7 H 0.005639 -0.032443 0.358465 -0.042574 0.004439 0.000221 8 H -0.000203 0.002917 -0.034782 0.356730 -0.045240 0.005558 9 H 0.003975 0.000462 0.004458 -0.036121 0.367612 -0.043685 10 H -0.045945 0.001258 -0.000199 0.004514 -0.036696 0.365553 11 H 0.281175 -0.006455 0.009222 -0.000601 0.004316 -0.026643 12 O -0.099025 0.596782 -0.074055 0.004423 0.000210 0.003395 7 8 9 10 11 12 1 N 0.005639 -0.000203 0.003975 -0.045945 0.281175 -0.099025 2 C -0.032443 0.002917 0.000462 0.001258 -0.006455 0.596782 3 C 0.358465 -0.034782 0.004458 -0.000199 0.009222 -0.074055 4 C -0.042574 0.356730 -0.036121 0.004514 -0.000601 0.004423 5 C 0.004439 -0.045240 0.367612 -0.036696 0.004316 0.000210 6 C 0.000221 0.005558 -0.043685 0.365553 -0.026643 0.003395 7 H 0.556018 -0.006727 -0.000145 0.000018 -0.000176 -0.000141 8 H -0.006727 0.586357 -0.004955 -0.000190 0.000026 -0.000066 9 H -0.000145 -0.004955 0.580756 -0.004234 -0.000129 0.000002 10 H 0.000018 -0.000190 -0.004234 0.560954 -0.006947 -0.000111 11 H -0.000176 0.000026 -0.000129 -0.006947 0.390901 0.010710 12 O -0.000141 -0.000066 0.000002 -0.000111 0.010710 8.080968 Mulliken atomic charges: 1 1 N -0.624184 2 C 0.595994 3 C -0.213272 4 C -0.088247 5 C -0.192076 6 C 0.108264 7 H 0.157404 8 H 0.140576 9 H 0.132005 10 H 0.162026 11 H 0.344602 12 O -0.523092 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.279582 2 C 0.595994 3 C -0.055867 4 C 0.052329 5 C -0.060072 6 C 0.270290 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.523092 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.462449 2 C 0.890836 3 C -0.239791 4 C 0.260254 5 C -0.282284 6 C 0.265429 7 H 0.049159 8 H 0.018700 9 H 0.035280 10 H 0.036871 11 H 0.219969 12 O -0.791973 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.242480 2 C 0.890836 3 C -0.190632 4 C 0.278953 5 C -0.247005 6 C 0.302300 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.791973 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 632.1626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5011 Y= -1.4716 Z= 0.0000 Tot= 3.7978 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.0875 YY= -30.9656 ZZ= -41.9722 XY= 0.7420 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4124 YY= 8.7095 ZZ= -2.2971 XY= 0.7420 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.7762 YYY= -11.2152 ZZZ= 0.0001 XYY= -3.0208 XXY= -2.2580 XXZ= -0.0001 XZZ= -5.8070 YZZ= -1.5772 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -522.7900 YYYY= -235.8231 ZZZZ= -40.0350 XXXY= 3.1125 XXXZ= 0.0004 YYYX= 3.9881 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -113.9567 XXZZ= -91.3375 YYZZ= -58.1771 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.6051 N-N= 2.746084336013D+02 E-N=-1.302417770898D+03 KE= 3.204947741973D+02 Exact polarizability: 80.655 -0.951 66.596 0.000 0.000 22.387 Approx polarizability: 146.885 -1.734 107.514 0.000 0.000 33.476 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000930401 -0.000943074 -0.000002217 2 6 -0.002957128 -0.000195992 0.000008978 3 6 0.000853827 0.000879873 -0.000002718 4 6 -0.000814170 0.000292818 -0.000000385 5 6 -0.000066911 -0.000399528 0.000000439 6 6 -0.000378172 0.000108820 -0.000000856 7 1 0.000009552 -0.000084266 -0.000000124 8 1 -0.000013564 0.000163698 0.000000346 9 1 0.000159386 -0.000041965 -0.000000079 10 1 -0.000083869 -0.000069929 0.000000094 11 1 -0.000213563 -0.000037317 0.000000209 12 8 0.002574212 0.000326862 -0.000003687 ------------------------------------------------------------------- Cartesian Forces: Max 0.002957128 RMS 0.000744659 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. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.6084336013 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 The nuclear repulsion energy is now 274.6084336013 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) = -323.520940179 A.U. after 11 cycles Convg = 0.3393D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.28D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 56.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10132 -14.39331 -10.28490 -10.25093 -10.21293 Alpha occ. eigenvalues -- -10.19694 -10.19329 -1.02783 -0.95273 -0.81573 Alpha occ. eigenvalues -- -0.75519 -0.65134 -0.63351 -0.55994 -0.50194 Alpha occ. eigenvalues -- -0.48503 -0.45993 -0.43326 -0.42096 -0.38634 Alpha occ. eigenvalues -- -0.37424 -0.33905 -0.30346 -0.24822 -0.21601 Alpha virt. eigenvalues -- -0.03748 0.01784 0.06622 0.11416 0.13517 Alpha virt. eigenvalues -- 0.14402 0.16640 0.17717 0.21935 0.27331 Alpha virt. eigenvalues -- 0.28907 0.31024 0.32629 0.45631 0.47462 Alpha virt. eigenvalues -- 0.50468 0.52203 0.52828 0.57905 0.57977 Alpha virt. eigenvalues -- 0.59252 0.59957 0.61309 0.63719 0.65468 Alpha virt. eigenvalues -- 0.67962 0.68299 0.79235 0.81285 0.81878 Alpha virt. eigenvalues -- 0.82961 0.84901 0.85040 0.88887 0.91266 Alpha virt. eigenvalues -- 0.95038 0.98018 1.03666 1.03696 1.04716 Alpha virt. eigenvalues -- 1.11056 1.17324 1.19910 1.22649 1.32728 Alpha virt. eigenvalues -- 1.36884 1.39717 1.42791 1.45975 1.47410 Alpha virt. eigenvalues -- 1.47473 1.48749 1.61721 1.70751 1.74375 Alpha virt. eigenvalues -- 1.82147 1.84448 1.89667 1.90575 1.94048 Alpha virt. eigenvalues -- 1.97417 1.98077 2.06765 2.09167 2.12723 Alpha virt. eigenvalues -- 2.13873 2.19457 2.24270 2.28007 2.31645 Alpha virt. eigenvalues -- 2.34299 2.53640 2.56538 2.63490 2.64860 Alpha virt. eigenvalues -- 2.66606 2.68493 2.74072 2.75507 2.82869 Alpha virt. eigenvalues -- 3.00034 3.14966 3.37178 3.95316 4.05498 Alpha virt. eigenvalues -- 4.09746 4.20939 4.25862 4.45993 4.68893 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.108870 0.207414 -0.090374 -0.025282 -0.025283 0.304897 2 C 0.207414 4.276449 0.408779 -0.004319 -0.024718 -0.016327 3 C -0.090374 0.408779 5.195889 0.494269 -0.021892 -0.029865 4 C -0.025282 -0.004319 0.494269 4.892383 0.475756 -0.036977 5 C -0.025283 -0.024718 -0.021892 0.475756 4.882097 0.602277 6 C 0.304897 -0.016327 -0.029865 -0.036977 0.602277 4.764162 7 H 0.005760 -0.034982 0.357497 -0.042420 0.004534 0.000190 8 H -0.000177 0.002919 -0.035671 0.358722 -0.042261 0.005464 9 H 0.003795 0.000474 0.004264 -0.033906 0.369792 -0.041266 10 H -0.046496 0.001268 -0.000139 0.004447 -0.033620 0.366223 11 H 0.280602 -0.007220 0.009334 -0.000636 0.004330 -0.027377 12 O -0.099978 0.596107 -0.075396 0.004448 0.000185 0.003366 7 8 9 10 11 12 1 N 0.005760 -0.000177 0.003795 -0.046496 0.280602 -0.099978 2 C -0.034982 0.002919 0.000474 0.001268 -0.007220 0.596107 3 C 0.357497 -0.035671 0.004264 -0.000139 0.009334 -0.075396 4 C -0.042420 0.358722 -0.033906 0.004447 -0.000636 0.004448 5 C 0.004534 -0.042261 0.369792 -0.033620 0.004330 0.000185 6 C 0.000190 0.005464 -0.041266 0.366223 -0.027377 0.003366 7 H 0.569659 -0.006716 -0.000142 0.000018 -0.000185 -0.000097 8 H -0.006716 0.569438 -0.004665 -0.000182 0.000025 -0.000064 9 H -0.000142 -0.004665 0.550815 -0.003980 -0.000127 0.000002 10 H 0.000018 -0.000182 -0.003980 0.547566 -0.006883 -0.000108 11 H -0.000185 0.000025 -0.000127 -0.006883 0.399545 0.010918 12 O -0.000097 -0.000064 0.000002 -0.000108 0.010918 8.106427 Mulliken atomic charges: 1 1 N -0.623747 2 C 0.594156 3 C -0.216697 4 C -0.086486 5 C -0.191198 6 C 0.105232 7 H 0.146883 8 H 0.153167 9 H 0.154943 10 H 0.171885 11 H 0.337674 12 O -0.545810 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.286074 2 C 0.594156 3 C -0.069814 4 C 0.066681 5 C -0.036255 6 C 0.277116 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.545810 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.452402 2 C 0.898135 3 C -0.249716 4 C 0.271817 5 C -0.277747 6 C 0.256428 7 H 0.041039 8 H 0.029579 9 H 0.053358 10 H 0.045539 11 H 0.212417 12 O -0.828445 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.239986 2 C 0.898135 3 C -0.208677 4 C 0.301395 5 C -0.224389 6 C 0.301967 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.828445 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 631.8966 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.2735 Y= -1.4812 Z= 0.0000 Tot= 4.5229 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.8345 YY= -30.8866 ZZ= -41.9465 XY= 0.8276 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2786 YY= 8.6692 ZZ= -2.3906 XY= 0.8276 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.8907 YYY= -11.2829 ZZZ= 0.0001 XYY= -1.8167 XXY= -2.2246 XXZ= -0.0001 XZZ= -5.3923 YZZ= -1.5862 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -519.5537 YYYY= -235.2538 ZZZZ= -39.9699 XXXY= 3.2364 XXXZ= 0.0004 YYYX= 4.5041 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -112.9238 XXZZ= -91.1113 YYZZ= -58.1215 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.6737 N-N= 2.746084336013D+02 E-N=-1.302489559288D+03 KE= 3.204974561272D+02 Exact polarizability: 80.172 -1.037 66.688 0.000 0.000 22.373 Approx polarizability: 145.484 -1.945 107.987 0.000 0.000 33.439 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001686490 0.000965899 -0.000002242 2 6 0.004226779 0.000104660 0.000008938 3 6 -0.001201112 -0.000819259 -0.000002743 4 6 0.000798904 -0.000346918 -0.000000395 5 6 -0.000361309 0.000314774 0.000000465 6 6 0.001169743 -0.000090027 -0.000000855 7 1 0.000108149 0.000058867 -0.000000127 8 1 0.000067695 -0.000138632 0.000000339 9 1 -0.000083554 0.000034524 -0.000000089 10 1 0.000063131 0.000147514 0.000000087 11 1 0.000287158 0.000076248 0.000000205 12 8 -0.003389093 -0.000307650 -0.000003583 ------------------------------------------------------------------- Cartesian Forces: Max 0.004226779 RMS 0.001025700 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. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.6084336013 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 The nuclear repulsion energy is now 274.6084336013 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) = -323.519122789 A.U. after 11 cycles Convg = 0.3591D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 8.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 56.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09989 -14.39219 -10.28422 -10.25211 -10.21647 Alpha occ. eigenvalues -- -10.19926 -10.19565 -1.02637 -0.95184 -0.81794 Alpha occ. eigenvalues -- -0.75648 -0.65280 -0.63441 -0.56048 -0.50313 Alpha occ. eigenvalues -- -0.48732 -0.46193 -0.43277 -0.42166 -0.38681 Alpha occ. eigenvalues -- -0.37666 -0.33867 -0.30556 -0.24634 -0.21647 Alpha virt. eigenvalues -- -0.03911 0.01694 0.06822 0.11107 0.13427 Alpha virt. eigenvalues -- 0.14266 0.16241 0.17054 0.21852 0.27292 Alpha virt. eigenvalues -- 0.28660 0.30865 0.32569 0.45500 0.47340 Alpha virt. eigenvalues -- 0.50319 0.52084 0.52677 0.57625 0.57722 Alpha virt. eigenvalues -- 0.59007 0.59773 0.61073 0.63729 0.65299 Alpha virt. eigenvalues -- 0.68027 0.68082 0.79337 0.81391 0.81676 Alpha virt. eigenvalues -- 0.82641 0.84771 0.85149 0.88770 0.90913 Alpha virt. eigenvalues -- 0.94811 0.97879 1.03577 1.04017 1.04714 Alpha virt. eigenvalues -- 1.10973 1.17220 1.19786 1.22552 1.32709 Alpha virt. eigenvalues -- 1.36857 1.39838 1.42754 1.45863 1.47255 Alpha virt. eigenvalues -- 1.47385 1.48553 1.61635 1.70651 1.74338 Alpha virt. eigenvalues -- 1.82356 1.84554 1.89679 1.90441 1.93927 Alpha virt. eigenvalues -- 1.97277 1.98067 2.06631 2.09099 2.12591 Alpha virt. eigenvalues -- 2.13834 2.19443 2.24082 2.27930 2.31486 Alpha virt. eigenvalues -- 2.34287 2.53522 2.56434 2.63496 2.64877 Alpha virt. eigenvalues -- 2.66455 2.68362 2.74007 2.75381 2.82718 Alpha virt. eigenvalues -- 3.00291 3.14990 3.37057 3.95443 4.05369 Alpha virt. eigenvalues -- 4.09612 4.20852 4.25718 4.45877 4.68875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.106037 0.205012 -0.091585 -0.025527 -0.025160 0.307579 2 C 0.205012 4.276463 0.405633 -0.004172 -0.024582 -0.015560 3 C -0.091585 0.405633 5.200742 0.494197 -0.021939 -0.029361 4 C -0.025527 -0.004172 0.494197 4.897596 0.475298 -0.036123 5 C -0.025160 -0.024582 -0.021939 0.475298 4.889675 0.601112 6 C 0.307579 -0.015560 -0.029361 -0.036123 0.601112 4.755274 7 H 0.005863 -0.033638 0.356116 -0.043990 0.004574 0.000171 8 H -0.000211 0.002970 -0.036696 0.356352 -0.044228 0.005606 9 H 0.003870 0.000467 0.004351 -0.035775 0.368906 -0.041405 10 H -0.045067 0.001263 -0.000130 0.004388 -0.034655 0.366983 11 H 0.282596 -0.007044 0.009048 -0.000558 0.004221 -0.026578 12 O -0.099544 0.597162 -0.074766 0.004412 0.000194 0.003390 7 8 9 10 11 12 1 N 0.005863 -0.000211 0.003870 -0.045067 0.282596 -0.099544 2 C -0.033638 0.002970 0.000467 0.001263 -0.007044 0.597162 3 C 0.356116 -0.036696 0.004351 -0.000130 0.009048 -0.074766 4 C -0.043990 0.356352 -0.035775 0.004388 -0.000558 0.004412 5 C 0.004574 -0.044228 0.368906 -0.034655 0.004221 0.000194 6 C 0.000171 0.005606 -0.041405 0.366983 -0.026578 0.003390 7 H 0.575762 -0.007006 -0.000145 0.000018 -0.000181 0.000061 8 H -0.007006 0.590649 -0.004878 -0.000185 0.000026 -0.000067 9 H -0.000145 -0.004878 0.564730 -0.004015 -0.000126 0.000002 10 H 0.000018 -0.000185 -0.004015 0.541322 -0.006627 -0.000106 11 H -0.000181 0.000026 -0.000126 -0.006627 0.387249 0.010386 12 O 0.000061 -0.000067 0.000002 -0.000106 0.010386 8.093311 Mulliken atomic charges: 1 1 N -0.623863 2 C 0.596027 3 C -0.215610 4 C -0.086098 5 C -0.193417 6 C 0.108913 7 H 0.142396 8 H 0.137670 9 H 0.144018 10 H 0.176809 11 H 0.347588 12 O -0.534434 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.276275 2 C 0.596027 3 C -0.073214 4 C 0.051572 5 C -0.049399 6 C 0.285722 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.534434 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.457140 2 C 0.892277 3 C -0.248044 4 C 0.272915 5 C -0.290559 6 C 0.268498 7 H 0.037719 8 H 0.016493 9 H 0.044868 10 H 0.049525 11 H 0.223190 12 O -0.809741 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.233950 2 C 0.892277 3 C -0.210325 4 C 0.289409 5 C -0.245692 6 C 0.318024 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.809741 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 632.0617 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8928 Y= -1.7964 Z= 0.0000 Tot= 4.2873 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.9731 YY= -30.9536 ZZ= -41.9628 XY= 0.6560 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3433 YY= 8.6763 ZZ= -2.3330 XY= 0.6560 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3030 YYY= -12.9636 ZZZ= 0.0001 XYY= -2.3488 XXY= -2.9196 XXZ= -0.0001 XZZ= -5.5952 YZZ= -1.7530 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.2628 YYYY= -235.9579 ZZZZ= -40.0120 XXXY= 2.5205 XXXZ= 0.0004 YYYX= 3.4401 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -113.4845 XXZZ= -91.2352 YYZZ= -58.1642 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5600 N-N= 2.746084336013D+02 E-N=-1.302445312004D+03 KE= 3.204939416204D+02 Exact polarizability: 80.455 -1.043 66.659 0.000 0.000 22.377 Approx polarizability: 146.266 -2.047 107.795 0.000 0.000 33.450 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000280783 0.000686490 -0.000002231 2 6 0.000770263 -0.000915632 0.000008974 3 6 -0.000256031 0.000078341 -0.000002736 4 6 0.000249025 -0.000839067 -0.000000390 5 6 0.000060583 0.001033632 0.000000450 6 6 -0.000746640 -0.000627851 -0.000000863 7 1 -0.000049521 0.000029400 -0.000000121 8 1 0.000181944 0.000132615 0.000000342 9 1 -0.000022073 -0.000113616 -0.000000084 10 1 -0.000075411 0.000110348 0.000000096 11 1 0.000031283 -0.000392321 0.000000202 12 8 -0.000424206 0.000817661 -0.000003639 ------------------------------------------------------------------- Cartesian Forces: Max 0.001033632 RMS 0.000405930 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. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.6084336013 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 The nuclear repulsion energy is now 274.6084336013 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) = -323.516927590 A.U. after 11 cycles Convg = 0.3665D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 56.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09993 -14.39427 -10.28388 -10.25395 -10.21254 Alpha occ. eigenvalues -- -10.19995 -10.19240 -1.02685 -0.95341 -0.81648 Alpha occ. eigenvalues -- -0.75649 -0.65219 -0.63437 -0.56191 -0.50341 Alpha occ. eigenvalues -- -0.48634 -0.46025 -0.43371 -0.42117 -0.38579 Alpha occ. eigenvalues -- -0.37420 -0.33922 -0.30377 -0.24624 -0.21628 Alpha virt. eigenvalues -- -0.03820 0.01704 0.06174 0.11217 0.13162 Alpha virt. eigenvalues -- 0.14391 0.16120 0.18034 0.21757 0.27389 Alpha virt. eigenvalues -- 0.28798 0.31012 0.32540 0.45451 0.47273 Alpha virt. eigenvalues -- 0.50316 0.52051 0.52872 0.57765 0.57784 Alpha virt. eigenvalues -- 0.59143 0.59911 0.61085 0.63855 0.65331 Alpha virt. eigenvalues -- 0.68103 0.68308 0.79326 0.81177 0.81490 Alpha virt. eigenvalues -- 0.82751 0.84783 0.85081 0.88891 0.91230 Alpha virt. eigenvalues -- 0.94796 0.98150 1.03635 1.04022 1.04794 Alpha virt. eigenvalues -- 1.10910 1.17311 1.19882 1.22566 1.32640 Alpha virt. eigenvalues -- 1.36831 1.39746 1.42769 1.45910 1.47250 Alpha virt. eigenvalues -- 1.47359 1.48724 1.61703 1.70680 1.74391 Alpha virt. eigenvalues -- 1.82366 1.84599 1.89750 1.90418 1.94022 Alpha virt. eigenvalues -- 1.97425 1.98120 2.06630 2.09160 2.12657 Alpha virt. eigenvalues -- 2.13848 2.19337 2.24106 2.27913 2.31588 Alpha virt. eigenvalues -- 2.34355 2.53526 2.56442 2.63500 2.64927 Alpha virt. eigenvalues -- 2.66454 2.68446 2.74038 2.75448 2.82755 Alpha virt. eigenvalues -- 3.00303 3.15030 3.37089 3.95251 4.05392 Alpha virt. eigenvalues -- 4.09815 4.20824 4.25842 4.45922 4.68955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.116155 0.203440 -0.091581 -0.024348 -0.025879 0.304859 2 C 0.203440 4.281607 0.406136 -0.004869 -0.024124 -0.016528 3 C -0.091581 0.406136 5.192295 0.494011 -0.021346 -0.029998 4 C -0.024348 -0.004869 0.494011 4.895702 0.472727 -0.036725 5 C -0.025879 -0.024124 -0.021346 0.472727 4.886879 0.602783 6 C 0.304859 -0.016528 -0.029998 -0.036725 0.602783 4.768259 7 H 0.005541 -0.033738 0.359689 -0.041063 0.004402 0.000238 8 H -0.000169 0.002868 -0.033825 0.359010 -0.043236 0.005417 9 H 0.003898 0.000470 0.004367 -0.034216 0.368728 -0.043511 10 H -0.047417 0.001263 -0.000207 0.004575 -0.035633 0.364640 11 H 0.279034 -0.006599 0.009514 -0.000682 0.004430 -0.027442 12 O -0.099485 0.595868 -0.074699 0.004460 0.000201 0.003372 7 8 9 10 11 12 1 N 0.005541 -0.000169 0.003898 -0.047417 0.279034 -0.099485 2 C -0.033738 0.002868 0.000470 0.001263 -0.006599 0.595868 3 C 0.359689 -0.033825 0.004367 -0.000207 0.009514 -0.074699 4 C -0.041063 0.359010 -0.034216 0.004575 -0.000682 0.004460 5 C 0.004402 -0.043236 0.368728 -0.035633 0.004430 0.000201 6 C 0.000238 0.005417 -0.043511 0.364640 -0.027442 0.003372 7 H 0.550179 -0.006449 -0.000142 0.000018 -0.000180 -0.000294 8 H -0.006449 0.565324 -0.004738 -0.000187 0.000025 -0.000064 9 H -0.000142 -0.004738 0.566343 -0.004197 -0.000130 0.000002 10 H 0.000018 -0.000187 -0.004197 0.567476 -0.007217 -0.000113 11 H -0.000180 0.000025 -0.000130 -0.007217 0.403376 0.011257 12 O -0.000294 -0.000064 0.000002 -0.000113 0.011257 8.093978 Mulliken atomic charges: 1 1 N -0.624047 2 C 0.594205 3 C -0.214355 4 C -0.088583 5 C -0.189931 6 C 0.104637 7 H 0.161798 8 H 0.156023 9 H 0.143126 10 H 0.156998 11 H 0.334613 12 O -0.534484 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.289434 2 C 0.594205 3 C -0.052557 4 C 0.067440 5 C -0.046805 6 C 0.261635 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.534484 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.457629 2 C 0.896909 3 C -0.241640 4 C 0.259183 5 C -0.269299 6 C 0.253227 7 H 0.052428 8 H 0.031752 9 H 0.043905 10 H 0.032825 11 H 0.209112 12 O -0.810772 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.248517 2 C 0.896909 3 C -0.189212 4 C 0.290934 5 C -0.225394 6 C 0.286053 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.810772 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 631.9983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8832 Y= -1.1562 Z= 0.0000 Tot= 4.0517 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.9451 YY= -30.9035 ZZ= -41.9557 XY= 0.9139 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3436 YY= 8.6979 ZZ= -2.3543 XY= 0.9139 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3799 YYY= -9.5334 ZZZ= 0.0001 XYY= -2.4888 XXY= -1.5627 XXZ= -0.0001 XZZ= -5.6030 YZZ= -1.4103 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.0165 YYYY= -235.1671 ZZZZ= -39.9928 XXXY= 3.8268 XXXZ= 0.0004 YYYX= 5.0570 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -113.4050 XXZZ= -91.2109 YYZZ= -58.1374 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7191 N-N= 2.746084336013D+02 E-N=-1.302461730169D+03 KE= 3.204983028539D+02 Exact polarizability: 80.369 -0.951 66.636 0.000 0.000 22.383 Approx polarizability: 146.091 -1.655 107.730 0.000 0.000 33.465 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001045759 -0.000654754 -0.000002228 2 6 0.000455526 0.000807279 0.000008944 3 6 -0.000080540 -0.000003246 -0.000002725 4 6 -0.000255700 0.000755913 -0.000000391 5 6 -0.000493171 -0.001085697 0.000000455 6 6 0.001545472 0.000636394 -0.000000849 7 1 0.000165368 -0.000034733 -0.000000130 8 1 -0.000129258 -0.000089842 0.000000343 9 1 0.000060300 0.000108479 -0.000000084 10 1 0.000055569 -0.000057819 0.000000085 11 1 0.000037364 0.000413502 0.000000212 12 8 -0.000315171 -0.000795476 -0.000003633 ------------------------------------------------------------------- Cartesian Forces: Max 0.001545472 RMS 0.000477843 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. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.6084336013 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 The nuclear repulsion energy is now 274.6084335804 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) = -323.517946184 A.U. after 8 cycles Convg = 0.6046D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.13D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 56.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09990 -14.39322 -10.28404 -10.25302 -10.21450 Alpha occ. eigenvalues -- -10.19959 -10.19402 -1.02660 -0.95262 -0.81719 Alpha occ. eigenvalues -- -0.75647 -0.65247 -0.63438 -0.56117 -0.50324 Alpha occ. eigenvalues -- -0.48680 -0.46110 -0.43323 -0.42142 -0.38631 Alpha occ. eigenvalues -- -0.37546 -0.33893 -0.30466 -0.24628 -0.21637 Alpha virt. eigenvalues -- -0.03864 0.01699 0.06526 0.11189 0.13289 Alpha virt. eigenvalues -- 0.14328 0.16144 0.17547 0.21802 0.27344 Alpha virt. eigenvalues -- 0.28725 0.30937 0.32554 0.45476 0.47307 Alpha virt. eigenvalues -- 0.50318 0.52073 0.52778 0.57638 0.57814 Alpha virt. eigenvalues -- 0.59067 0.59844 0.61080 0.63791 0.65314 Alpha virt. eigenvalues -- 0.68086 0.68174 0.79344 0.81284 0.81604 Alpha virt. eigenvalues -- 0.82689 0.84920 0.84964 0.88828 0.91059 Alpha virt. eigenvalues -- 0.94804 0.98014 1.03606 1.04021 1.04754 Alpha virt. eigenvalues -- 1.10941 1.17272 1.19829 1.22560 1.32673 Alpha virt. eigenvalues -- 1.36846 1.39792 1.42763 1.45888 1.47252 Alpha virt. eigenvalues -- 1.47373 1.48637 1.61669 1.70667 1.74365 Alpha virt. eigenvalues -- 1.82362 1.84577 1.89716 1.90431 1.93976 Alpha virt. eigenvalues -- 1.97350 1.98095 2.06631 2.09129 2.12625 Alpha virt. eigenvalues -- 2.13842 2.19390 2.24094 2.27922 2.31538 Alpha virt. eigenvalues -- 2.34322 2.53525 2.56440 2.63498 2.64903 Alpha virt. eigenvalues -- 2.66455 2.68405 2.74023 2.75415 2.82737 Alpha virt. eigenvalues -- 3.00297 3.15010 3.37074 3.95348 4.05383 Alpha virt. eigenvalues -- 4.09714 4.20838 4.25781 4.45900 4.68915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.111067 0.204222 -0.091591 -0.024936 -0.025513 0.306172 2 C 0.204222 4.279074 0.405916 -0.004510 -0.024362 -0.016028 3 C -0.091591 0.405916 5.196435 0.494085 -0.021630 -0.029690 4 C -0.024936 -0.004510 0.494085 4.896584 0.473999 -0.036406 5 C -0.025513 -0.024362 -0.021630 0.473999 4.888279 0.601984 6 C 0.306172 -0.016028 -0.029690 -0.036406 0.601984 4.761697 7 H 0.005700 -0.033697 0.358005 -0.042507 0.004487 0.000205 8 H -0.000190 0.002918 -0.035240 0.357771 -0.043734 0.005511 9 H 0.003885 0.000468 0.004360 -0.035001 0.368820 -0.042459 10 H -0.046230 0.001264 -0.000168 0.004481 -0.035144 0.365917 11 H 0.280903 -0.006830 0.009278 -0.000619 0.004324 -0.027013 12 O -0.099498 0.596465 -0.074730 0.004436 0.000198 0.003381 7 8 9 10 11 12 1 N 0.005700 -0.000190 0.003885 -0.046230 0.280903 -0.099498 2 C -0.033697 0.002918 0.000468 0.001264 -0.006830 0.596465 3 C 0.358005 -0.035240 0.004360 -0.000168 0.009278 -0.074730 4 C -0.042507 0.357771 -0.035001 0.004481 -0.000619 0.004436 5 C 0.004487 -0.043734 0.368820 -0.035144 0.004324 0.000198 6 C 0.000205 0.005511 -0.042459 0.365917 -0.027013 0.003381 7 H 0.562792 -0.006721 -0.000143 0.000018 -0.000180 -0.000119 8 H -0.006721 0.577818 -0.004807 -0.000186 0.000026 -0.000065 9 H -0.000143 -0.004807 0.565549 -0.004104 -0.000128 0.000002 10 H 0.000018 -0.000186 -0.004104 0.554209 -0.006915 -0.000109 11 H -0.000180 0.000026 -0.000128 -0.006915 0.395194 0.010814 12 O -0.000119 -0.000065 0.000002 -0.000109 0.010814 8.093690 Mulliken atomic charges: 1 1 N -0.623990 2 C 0.595101 3 C -0.215029 4 C -0.087376 5 C -0.191706 6 C 0.106730 7 H 0.152159 8 H 0.146900 9 H 0.143560 10 H 0.166968 11 H 0.341146 12 O -0.534464 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.282844 2 C 0.595101 3 C -0.062870 4 C 0.059524 5 C -0.048146 6 C 0.273698 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.534464 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.457475 2 C 0.894615 3 C -0.244873 4 C 0.266110 5 C -0.280058 6 C 0.260886 7 H 0.045109 8 H 0.024163 9 H 0.044375 10 H 0.041221 11 H 0.216203 12 O -0.810277 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.241272 2 C 0.894615 3 C -0.199764 4 C 0.290273 5 C -0.235683 6 C 0.302107 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.810277 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 632.0278 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8879 Y= -1.4763 Z= -0.1075 Tot= 4.1601 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.9591 YY= -30.9256 ZZ= -41.9593 XY= 0.7850 XZ= -0.0195 YZ= -0.0078 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3444 YY= 8.6891 ZZ= -2.3446 XY= 0.7850 XZ= -0.0195 YZ= -0.0078 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3411 YYY= -11.2486 ZZZ= -0.1285 XYY= -2.4175 XXY= -2.2407 XXZ= -0.2374 XZZ= -5.5993 YZZ= -1.5816 YYZ= -0.1510 XYZ= 0.0053 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.1420 YYYY= -235.5319 ZZZZ= -40.0025 XXXY= 3.1749 XXXZ= -0.0427 YYYX= 4.2472 YYYZ= -0.0339 ZZZX= -0.0298 ZZZY= -0.0087 XXYY= -113.4359 XXZZ= -91.2232 YYZZ= -58.1492 XXYZ= -0.0058 YYXZ= -0.0640 ZZXY= 0.6396 N-N= 2.746084335804D+02 E-N=-1.302453784084D+03 KE= 3.204960981099D+02 Exact polarizability: 80.411 -0.996 66.641 0.007 -0.003 22.380 Approx polarizability: 146.175 -1.844 107.748 0.033 -0.010 33.457 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000389772 0.000015949 0.000611947 2 6 0.000620388 -0.000059183 -0.000609031 3 6 -0.000162028 0.000038383 0.000317041 4 6 -0.000016026 -0.000030035 0.000095060 5 6 -0.000217607 -0.000047709 0.000381147 6 6 0.000407708 0.000015362 -0.000073795 7 1 0.000063120 -0.000015421 -0.000238580 8 1 0.000020883 0.000009233 -0.000207160 9 1 0.000018754 -0.000002834 -0.000262029 10 1 -0.000014299 0.000041678 -0.000244120 11 1 0.000040624 0.000022987 -0.000572135 12 8 -0.000371745 0.000011592 0.000801655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801655 RMS 0.000295185 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. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.6084336013 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 The nuclear repulsion energy is now 274.6084336222 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) = -323.517946135 A.U. after 8 cycles Convg = 0.6124D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 56.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09990 -14.39322 -10.28404 -10.25302 -10.21450 Alpha occ. eigenvalues -- -10.19959 -10.19402 -1.02660 -0.95262 -0.81719 Alpha occ. eigenvalues -- -0.75647 -0.65247 -0.63438 -0.56117 -0.50324 Alpha occ. eigenvalues -- -0.48680 -0.46110 -0.43323 -0.42141 -0.38631 Alpha occ. eigenvalues -- -0.37546 -0.33893 -0.30466 -0.24628 -0.21637 Alpha virt. eigenvalues -- -0.03864 0.01699 0.06526 0.11189 0.13289 Alpha virt. eigenvalues -- 0.14328 0.16144 0.17547 0.21802 0.27344 Alpha virt. eigenvalues -- 0.28725 0.30937 0.32554 0.45476 0.47307 Alpha virt. eigenvalues -- 0.50318 0.52073 0.52778 0.57638 0.57814 Alpha virt. eigenvalues -- 0.59067 0.59844 0.61080 0.63791 0.65314 Alpha virt. eigenvalues -- 0.68086 0.68174 0.79344 0.81284 0.81604 Alpha virt. eigenvalues -- 0.82689 0.84920 0.84964 0.88828 0.91059 Alpha virt. eigenvalues -- 0.94804 0.98014 1.03606 1.04021 1.04754 Alpha virt. eigenvalues -- 1.10941 1.17272 1.19829 1.22560 1.32673 Alpha virt. eigenvalues -- 1.36846 1.39792 1.42763 1.45888 1.47252 Alpha virt. eigenvalues -- 1.47373 1.48637 1.61669 1.70667 1.74365 Alpha virt. eigenvalues -- 1.82362 1.84577 1.89716 1.90431 1.93976 Alpha virt. eigenvalues -- 1.97350 1.98095 2.06631 2.09129 2.12625 Alpha virt. eigenvalues -- 2.13842 2.19390 2.24094 2.27922 2.31538 Alpha virt. eigenvalues -- 2.34322 2.53525 2.56440 2.63498 2.64903 Alpha virt. eigenvalues -- 2.66455 2.68405 2.74023 2.75415 2.82737 Alpha virt. eigenvalues -- 3.00297 3.15010 3.37074 3.95348 4.05383 Alpha virt. eigenvalues -- 4.09714 4.20838 4.25781 4.45900 4.68915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.111068 0.204221 -0.091591 -0.024936 -0.025513 0.306172 2 C 0.204221 4.279077 0.405915 -0.004510 -0.024362 -0.016028 3 C -0.091591 0.405915 5.196435 0.494084 -0.021630 -0.029690 4 C -0.024936 -0.004510 0.494084 4.896584 0.473998 -0.036406 5 C -0.025513 -0.024362 -0.021630 0.473998 4.888279 0.601984 6 C 0.306172 -0.016028 -0.029690 -0.036406 0.601984 4.761697 7 H 0.005700 -0.033697 0.358005 -0.042507 0.004487 0.000205 8 H -0.000190 0.002918 -0.035240 0.357771 -0.043734 0.005511 9 H 0.003885 0.000468 0.004360 -0.035001 0.368820 -0.042459 10 H -0.046230 0.001264 -0.000168 0.004481 -0.035144 0.365917 11 H 0.280903 -0.006830 0.009278 -0.000619 0.004324 -0.027013 12 O -0.099498 0.596465 -0.074731 0.004436 0.000198 0.003381 7 8 9 10 11 12 1 N 0.005700 -0.000190 0.003885 -0.046230 0.280903 -0.099498 2 C -0.033697 0.002918 0.000468 0.001264 -0.006830 0.596465 3 C 0.358005 -0.035240 0.004360 -0.000168 0.009278 -0.074731 4 C -0.042507 0.357771 -0.035001 0.004481 -0.000619 0.004436 5 C 0.004487 -0.043734 0.368820 -0.035144 0.004324 0.000198 6 C 0.000205 0.005511 -0.042459 0.365917 -0.027013 0.003381 7 H 0.562792 -0.006721 -0.000143 0.000018 -0.000180 -0.000119 8 H -0.006721 0.577818 -0.004807 -0.000186 0.000026 -0.000065 9 H -0.000143 -0.004807 0.565548 -0.004104 -0.000128 0.000002 10 H 0.000018 -0.000186 -0.004104 0.554209 -0.006915 -0.000109 11 H -0.000180 0.000026 -0.000128 -0.006915 0.395194 0.010814 12 O -0.000119 -0.000065 0.000002 -0.000109 0.010814 8.093690 Mulliken atomic charges: 1 1 N -0.623989 2 C 0.595100 3 C -0.215029 4 C -0.087376 5 C -0.191706 6 C 0.106730 7 H 0.152159 8 H 0.146900 9 H 0.143560 10 H 0.166968 11 H 0.341146 12 O -0.534463 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.282844 2 C 0.595100 3 C -0.062869 4 C 0.059524 5 C -0.048146 6 C 0.273698 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.534463 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.457475 2 C 0.894614 3 C -0.244873 4 C 0.266110 5 C -0.280058 6 C 0.260886 7 H 0.045110 8 H 0.024163 9 H 0.044375 10 H 0.041221 11 H 0.216203 12 O -0.810276 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.241272 2 C 0.894614 3 C -0.199764 4 C 0.290274 5 C -0.235683 6 C 0.302107 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.810276 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 632.0278 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8879 Y= -1.4763 Z= 0.1075 Tot= 4.1601 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.9591 YY= -30.9256 ZZ= -41.9593 XY= 0.7850 XZ= 0.0197 YZ= 0.0077 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3444 YY= 8.6891 ZZ= -2.3446 XY= 0.7850 XZ= 0.0197 YZ= 0.0077 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3411 YYY= -11.2486 ZZZ= 0.1286 XYY= -2.4175 XXY= -2.2407 XXZ= 0.2372 XZZ= -5.5993 YZZ= -1.5816 YYZ= 0.1513 XYZ= -0.0053 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.1419 YYYY= -235.5318 ZZZZ= -40.0025 XXXY= 3.1749 XXXZ= 0.0435 YYYX= 4.2472 YYYZ= 0.0340 ZZZX= 0.0296 ZZZY= 0.0087 XXYY= -113.4358 XXZZ= -91.2232 YYZZ= -58.1492 XXYZ= 0.0058 YYXZ= 0.0641 ZZXY= 0.6396 N-N= 2.746084336222D+02 E-N=-1.302453784938D+03 KE= 3.204960983306D+02 Exact polarizability: 80.411 -0.996 66.641 -0.007 0.003 22.380 Approx polarizability: 146.175 -1.844 107.748 -0.034 0.009 33.457 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000389758 0.000015940 -0.000616406 2 6 0.000620408 -0.000059186 0.000626948 3 6 -0.000162037 0.000038387 -0.000322502 4 6 -0.000016008 -0.000030029 -0.000095841 5 6 -0.000217607 -0.000047706 -0.000380243 6 6 0.000407707 0.000015356 0.000072084 7 1 0.000063119 -0.000015425 0.000238329 8 1 0.000020882 0.000009228 0.000207845 9 1 0.000018751 -0.000002834 0.000261861 10 1 -0.000014300 0.000041683 0.000244301 11 1 0.000040622 0.000022992 0.000572549 12 8 -0.000371778 0.000011595 -0.000808927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000808927 RMS 0.000297188 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= 9.0346180437D-04 Isotropic polarizability= 56.48 Bohr**3. 1 2 3 1 0.804113D+02 2 -0.995413D+00 0.666424D+02 3 -0.224338D-04 -0.129583D-04 0.223796D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 7.5377417958D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 1 D= 1.1468800868D-03 Max difference in off-diagonal hyperpolarizabilities= 2.0097504425D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.127602D+03 K= 2 block: 1 2 1 0.227751D+02 2 -0.244786D+02 0.626776D+01 K= 3 block: 1 2 3 1 -0.166006D-02 2 -0.227924D-03 0.680443D-03 3 0.385051D+01 -0.169347D+01 -0.913605D-03 Full mass-weighted force constant matrix: Low frequencies --- -8.6475 -4.6128 0.0004 0.0011 0.0014 10.3563 Low frequencies --- 176.4475 389.8711 453.9932 Diagonal vibrational polarizability: 6.2103812 2.6938612 12.7542179 Diagonal vibrational hyperpolarizability: 33.8790894 -4.5192747 -0.0001953 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 -- 176.4466 389.8707 453.9931 Red. masses -- 5.9011 3.3748 6.1195 Frc consts -- 0.1082 0.3022 0.7431 IR Inten -- 1.9372 2.2959 7.0874 Raman Activ -- 1.3328 1.0247 0.7522 Depolar (P) -- 0.7500 0.7500 0.4142 Depolar (U) -- 0.8571 0.8571 0.5857 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.34 0.00 0.00 -0.21 -0.01 0.28 0.00 2 6 0.00 0.00 0.07 0.00 0.00 0.06 -0.05 0.21 0.00 3 6 0.00 0.00 0.28 0.00 0.00 0.24 0.05 0.20 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.23 0.09 -0.09 0.00 5 6 0.00 0.00 -0.28 0.00 0.00 -0.01 0.05 -0.11 0.00 6 6 0.00 0.00 -0.02 0.00 0.00 0.21 -0.09 -0.01 0.00 7 1 0.00 0.00 0.42 0.00 0.00 0.40 0.31 0.35 0.00 8 1 0.00 0.00 -0.03 0.00 0.00 -0.50 0.21 -0.16 0.00 9 1 0.00 0.00 -0.59 0.00 0.00 0.14 0.05 -0.17 0.00 10 1 0.00 0.00 -0.09 0.00 0.00 0.54 -0.30 -0.11 0.00 11 1 0.00 0.00 0.29 0.00 0.00 -0.26 -0.19 0.40 0.00 12 8 0.00 0.00 -0.33 0.00 0.00 -0.03 -0.03 -0.42 0.00 4 5 6 A A A Frequencies -- 487.8596 547.0809 617.2646 Red. masses -- 2.1223 7.9264 6.7681 Frc consts -- 0.2976 1.3978 1.5193 IR Inten -- 37.3523 6.1052 0.5021 Raman Activ -- 0.4292 5.3697 4.6104 Depolar (P) -- 0.7500 0.5637 0.7487 Depolar (U) -- 0.8571 0.7210 0.8563 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.07 0.09 0.15 0.00 -0.23 -0.11 0.00 2 6 0.00 0.00 0.16 -0.31 -0.01 0.00 -0.04 -0.15 0.00 3 6 0.00 0.00 0.03 0.01 -0.24 0.00 0.27 -0.16 0.00 4 6 0.00 0.00 -0.11 0.06 -0.21 0.00 0.32 0.24 0.00 5 6 0.00 0.00 0.18 0.38 0.01 0.00 0.02 0.12 0.00 6 6 0.00 0.00 -0.13 0.17 0.15 0.00 -0.23 0.26 0.00 7 1 0.00 0.00 -0.35 0.27 -0.09 0.00 0.16 -0.22 0.00 8 1 0.00 0.00 -0.53 -0.18 -0.05 0.00 0.21 0.31 0.00 9 1 0.00 0.00 0.12 0.38 0.06 0.00 0.00 -0.34 0.00 10 1 0.00 0.00 -0.48 -0.01 0.07 0.00 -0.13 0.31 0.00 11 1 0.00 0.00 -0.50 0.39 -0.05 0.00 -0.10 -0.20 0.00 12 8 0.00 0.00 -0.06 -0.36 0.10 0.00 -0.06 -0.13 0.00 7 8 9 A A A Frequencies -- 700.3274 735.0991 767.6969 Red. masses -- 1.4173 1.7893 1.7154 Frc consts -- 0.4096 0.5697 0.5956 IR Inten -- 35.2275 0.0622 85.1258 Raman Activ -- 1.1868 2.4839 3.1681 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.03 0.00 0.00 -0.13 0.00 0.00 0.04 2 6 0.00 0.00 -0.06 0.00 0.00 0.15 0.00 0.00 -0.20 3 6 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 0.05 4 6 0.00 0.00 -0.07 0.00 0.00 0.12 0.00 0.00 -0.02 5 6 0.00 0.00 0.13 0.00 0.00 -0.03 0.00 0.00 0.09 6 6 0.00 0.00 -0.09 0.00 0.00 0.10 0.00 0.00 0.09 7 1 0.00 0.00 0.15 0.00 0.00 -0.55 0.00 0.00 0.14 8 1 0.00 0.00 -0.16 0.00 0.00 -0.26 0.00 0.00 -0.15 9 1 0.00 0.00 -0.02 0.00 0.00 -0.64 0.00 0.00 -0.78 10 1 0.00 0.00 -0.13 0.00 0.00 -0.20 0.00 0.00 -0.42 11 1 0.00 0.00 0.95 0.00 0.00 0.34 0.00 0.00 -0.34 12 8 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.06 10 11 12 A A A Frequencies -- 822.9176 855.0955 931.5370 Red. masses -- 5.2324 1.6294 1.2661 Frc consts -- 2.0877 0.7020 0.6473 IR Inten -- 6.7391 16.9696 0.0607 Raman Activ -- 21.0068 3.1310 0.3044 Depolar (P) -- 0.1188 0.7500 0.7500 Depolar (U) -- 0.2124 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.06 0.25 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 2 6 0.17 -0.05 0.00 0.00 0.00 -0.15 0.00 0.00 -0.03 3 6 -0.07 -0.29 0.00 0.00 0.00 0.14 0.00 0.00 0.03 4 6 -0.14 -0.17 0.00 0.00 0.00 0.08 0.00 0.00 -0.02 5 6 0.06 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 6 6 -0.16 0.20 0.00 0.00 0.00 -0.05 0.00 0.00 0.12 7 1 -0.19 -0.37 0.00 0.00 0.00 -0.77 0.00 0.00 -0.07 8 1 -0.40 -0.01 0.00 0.00 0.00 -0.45 0.00 0.00 0.04 9 1 0.05 -0.05 0.00 0.00 0.00 0.25 0.00 0.00 0.53 10 1 -0.43 0.09 0.00 0.00 0.00 0.30 0.00 0.00 -0.82 11 1 -0.13 0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.12 12 8 0.23 0.01 0.00 0.00 0.00 0.04 0.00 0.00 0.01 13 14 15 A A A Frequencies -- 998.9915 1006.2805 1025.7971 Red. masses -- 5.1494 1.2800 2.6977 Frc consts -- 3.0278 0.7637 1.6725 IR Inten -- 11.6376 0.0169 3.2004 Raman Activ -- 0.1926 0.9722 8.2550 Depolar (P) -- 0.7176 0.7500 0.1443 Depolar (U) -- 0.8356 0.8571 0.2522 Atom AN X Y Z X Y Z X Y Z 1 7 0.14 0.27 0.00 0.00 0.00 0.01 -0.08 0.01 0.00 2 6 -0.02 -0.06 0.00 0.00 0.00 -0.01 0.02 -0.07 0.00 3 6 0.08 -0.24 0.00 0.00 0.00 -0.08 -0.11 0.08 0.00 4 6 0.10 0.23 0.00 0.00 0.00 0.13 -0.01 0.19 0.00 5 6 -0.25 -0.02 0.00 0.00 0.00 -0.03 0.25 -0.11 0.00 6 6 0.09 -0.23 0.00 0.00 0.00 0.00 0.02 -0.09 0.00 7 1 -0.26 -0.44 0.00 0.00 0.00 0.54 -0.53 -0.14 0.00 8 1 0.12 0.22 0.00 0.00 0.00 -0.81 -0.19 0.33 0.00 9 1 -0.25 -0.01 0.00 0.00 0.00 0.16 0.26 -0.31 0.00 10 1 -0.11 -0.32 0.00 0.00 0.00 -0.02 -0.35 -0.26 0.00 11 1 -0.02 0.38 0.00 0.00 0.00 0.00 -0.19 0.08 0.00 12 8 -0.09 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 17 18 A A A Frequencies -- 1116.9949 1171.6314 1230.4414 Red. masses -- 1.6883 1.2639 1.3824 Frc consts -- 1.2411 1.0222 1.2331 IR Inten -- 18.1318 14.1226 6.1024 Raman Activ -- 5.2024 2.6543 17.3953 Depolar (P) -- 0.4567 0.7499 0.4427 Depolar (U) -- 0.6270 0.8571 0.6137 Atom AN X Y Z X Y Z X Y Z 1 7 -0.12 -0.04 0.00 -0.06 0.03 0.00 0.02 0.03 0.00 2 6 0.00 0.08 0.00 0.01 -0.11 0.00 0.01 -0.15 0.00 3 6 0.06 -0.08 0.00 0.00 0.05 0.00 0.05 0.05 0.00 4 6 -0.02 0.01 0.00 0.02 -0.03 0.00 -0.06 0.03 0.00 5 6 0.05 0.08 0.00 0.01 0.03 0.00 -0.02 -0.02 0.00 6 6 0.06 -0.11 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 7 1 0.32 0.06 0.00 -0.27 -0.10 0.00 0.60 0.36 0.00 8 1 -0.34 0.20 0.00 0.56 -0.37 0.00 -0.24 0.14 0.00 9 1 0.08 0.62 0.00 0.04 0.62 0.00 -0.01 0.13 0.00 10 1 0.07 -0.12 0.00 -0.22 -0.09 0.00 -0.51 -0.21 0.00 11 1 -0.49 0.19 0.00 -0.05 0.03 0.00 0.26 -0.12 0.00 12 8 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 1250.7294 1395.3617 1467.6071 Red. masses -- 1.7580 1.4925 1.9743 Frc consts -- 1.6203 1.7122 2.5055 IR Inten -- 18.9662 1.4161 5.0751 Raman Activ -- 11.0600 10.3755 0.8872 Depolar (P) -- 0.1561 0.1307 0.1653 Depolar (U) -- 0.2701 0.2312 0.2837 Atom AN X Y Z X Y Z X Y Z 1 7 0.09 -0.08 0.00 0.06 -0.06 0.00 -0.12 0.05 0.00 2 6 -0.02 0.17 0.00 0.00 0.02 0.00 -0.06 0.07 0.00 3 6 -0.01 -0.04 0.00 -0.11 -0.07 0.00 -0.08 -0.11 0.00 4 6 0.04 0.01 0.00 0.00 0.03 0.00 -0.06 0.13 0.00 5 6 0.02 0.04 0.00 0.03 0.13 0.00 0.03 -0.08 0.00 6 6 -0.12 -0.04 0.00 0.01 -0.01 0.00 0.03 -0.04 0.00 7 1 -0.25 -0.18 0.00 0.34 0.18 0.00 0.36 0.13 0.00 8 1 -0.07 0.08 0.00 0.46 -0.26 0.00 0.46 -0.19 0.00 9 1 0.04 0.36 0.00 0.01 -0.40 0.00 0.05 0.07 0.00 10 1 -0.59 -0.25 0.00 -0.37 -0.18 0.00 0.29 0.07 0.00 11 1 0.44 -0.30 0.00 -0.39 0.23 0.00 0.54 -0.37 0.00 12 8 0.02 -0.01 0.00 0.00 0.01 0.00 0.09 -0.01 0.00 22 23 24 A A A Frequencies -- 1506.7833 1598.0672 1681.4209 Red. masses -- 2.3943 5.0808 4.6977 Frc consts -- 3.2028 7.6450 7.8251 IR Inten -- 2.2432 57.4590 40.2957 Raman Activ -- 12.9433 41.9422 8.6375 Depolar (P) -- 0.3131 0.3884 0.2634 Depolar (U) -- 0.4768 0.5595 0.4170 Atom AN X Y Z X Y Z X Y Z 1 7 -0.15 0.00 0.00 -0.11 0.11 0.00 0.04 0.06 0.00 2 6 -0.02 0.06 0.00 -0.04 -0.12 0.00 0.11 -0.05 0.00 3 6 0.14 0.02 0.00 -0.23 0.06 0.00 0.21 0.04 0.00 4 6 -0.09 -0.06 0.00 0.32 -0.17 0.00 -0.25 0.01 0.00 5 6 -0.06 0.11 0.00 -0.01 0.28 0.00 0.17 0.22 0.00 6 6 0.22 0.01 0.00 -0.05 -0.20 0.00 -0.25 -0.23 0.00 7 1 -0.27 -0.21 0.00 -0.01 0.22 0.00 -0.05 -0.14 0.00 8 1 -0.05 -0.11 0.00 -0.34 0.25 0.00 0.24 -0.32 0.00 9 1 -0.09 -0.57 0.00 -0.02 -0.22 0.00 0.18 -0.31 0.00 10 1 -0.45 -0.29 0.00 0.30 -0.09 0.00 0.51 0.06 0.00 11 1 0.24 -0.26 0.00 0.45 -0.25 0.00 0.29 -0.09 0.00 12 8 0.02 -0.02 0.00 0.08 0.02 0.00 -0.10 0.00 0.00 25 26 27 A A A Frequencies -- 1795.5535 3189.0628 3219.8513 Red. masses -- 8.3132 1.0891 1.0900 Frc consts -- 15.7913 6.5262 6.6583 IR Inten -- 521.2482 14.2421 3.6428 Raman Activ -- 17.2690 95.4756 74.0534 Depolar (P) -- 0.3849 0.4725 0.5675 Depolar (U) -- 0.5559 0.6418 0.7241 Atom AN X Y Z X Y Z X Y Z 1 7 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.63 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.18 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.08 0.00 0.00 -0.05 -0.07 0.00 0.00 0.01 0.00 5 6 -0.03 -0.05 0.00 0.01 0.00 0.00 0.03 0.00 0.00 6 6 0.08 0.04 0.00 0.00 0.00 0.00 -0.03 0.07 0.00 7 1 0.26 0.16 0.00 0.09 -0.16 0.00 0.00 0.00 0.00 8 1 -0.03 0.07 0.00 0.51 0.82 0.00 -0.04 -0.07 0.00 9 1 -0.04 0.04 0.00 -0.13 0.00 0.00 -0.37 0.02 0.00 10 1 -0.07 -0.01 0.00 0.01 -0.03 0.00 0.37 -0.85 0.00 11 1 0.41 -0.34 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 8 -0.36 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3233.1085 3244.1419 3593.7015 Red. masses -- 1.0933 1.0974 1.0778 Frc consts -- 6.7335 6.8046 8.2013 IR Inten -- 4.8196 6.1058 49.7074 Raman Activ -- 80.7149 171.3560 97.2254 Depolar (P) -- 0.2798 0.1566 0.2917 Depolar (U) -- 0.4372 0.2708 0.4516 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.06 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 -0.07 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 7 1 -0.47 0.85 0.00 -0.06 0.11 0.00 0.00 0.00 0.00 8 1 0.09 0.14 0.00 0.07 0.12 0.00 0.00 0.00 0.00 9 1 -0.14 0.00 0.00 0.90 -0.04 0.00 0.00 0.00 0.00 10 1 -0.02 0.04 0.00 0.14 -0.34 0.00 0.01 -0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.53 -0.84 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Molecular mass: 95.03711 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 319.53968 650.60657 970.14625 X 1.00000 0.00020 0.00000 Y -0.00020 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27106 0.13313 0.08928 Rotational constants (GHZ): 5.64794 2.77394 1.86028 Zero-point vibrational energy 246494.8 (Joules/Mol) 58.91367 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 253.87 560.94 653.19 701.92 787.13 (Kelvin) 888.10 1007.61 1057.64 1104.54 1183.99 1230.29 1340.27 1437.32 1447.81 1475.89 1607.10 1685.71 1770.33 1799.52 2007.61 2111.56 2167.92 2299.26 2419.19 2583.40 4588.34 4632.64 4651.72 4667.59 5170.53 Zero-point correction= 0.093885 (Hartree/Particle) Thermal correction to Energy= 0.099157 Thermal correction to Enthalpy= 0.100101 Thermal correction to Gibbs Free Energy= 0.064955 Sum of electronic and zero-point Energies= -323.424021 Sum of electronic and thermal Energies= -323.418749 Sum of electronic and thermal Enthalpies= -323.417805 Sum of electronic and thermal Free Energies= -323.452951 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.222 20.360 73.971 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.566 Rotational 0.889 2.981 26.803 Vibrational 60.445 14.399 7.602 Vibration 1 0.628 1.871 2.366 Vibration 2 0.758 1.492 1.001 Vibration 3 0.812 1.352 0.784 Vibration 4 0.844 1.277 0.689 Vibration 5 0.902 1.146 0.550 Vibration 6 0.977 0.995 0.421 Q Log10(Q) Ln(Q) Total Bot 0.132645D-29 -29.877309 -68.795045 Total V=0 0.202612D+14 13.306665 30.639728 Vib (Bot) 0.226574D-42 -42.644790 -98.193258 Vib (Bot) 1 0.113969D+01 0.056788 0.130758 Vib (Bot) 2 0.460531D+00 -0.336741 -0.775374 Vib (Bot) 3 0.376504D+00 -0.424230 -0.976826 Vib (Bot) 4 0.340498D+00 -0.467885 -1.077345 Vib (Bot) 5 0.287658D+00 -0.541124 -1.245985 Vib (Bot) 6 0.237601D+00 -0.624152 -1.437163 Vib (V=0) 0.346085D+01 0.539183 1.241515 Vib (V=0) 1 0.174455D+01 0.241683 0.556495 Vib (V=0) 2 0.117977D+01 0.071798 0.165321 Vib (V=0) 3 0.112590D+01 0.051501 0.118586 Vib (V=0) 4 0.110493D+01 0.043334 0.099781 Vib (V=0) 5 0.107684D+01 0.032152 0.074033 Vib (V=0) 6 0.105358D+01 0.022669 0.052197 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.364162D+08 7.561295 17.410525 Rotational 0.160763D+06 5.206187 11.987688 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000328486 0.000002235 0.000210496 2 6 0.000505158 -0.000008968 -0.000364313 3 6 -0.000120471 0.000002733 0.000114634 4 6 -0.000029534 0.000000390 -0.000017875 5 6 -0.000211913 -0.000000450 0.000068837 6 6 0.000360475 0.000000851 -0.000192467 7 1 0.000046635 0.000000125 -0.000045885 8 1 0.000022042 -0.000000343 -0.000003011 9 1 0.000014207 0.000000084 -0.000011532 10 1 0.000008760 -0.000000090 0.000043933 11 1 0.000046792 -0.000000208 -0.000000691 12 8 -0.000313666 0.000003641 0.000197874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505158 RMS 0.000160948 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000328( 1) 0.000002( 13) 0.000210( 25) 2 C 0.000505( 2) -0.000009( 14) -0.000364( 26) 3 C -0.000120( 3) 0.000003( 15) 0.000115( 27) 4 C -0.000030( 4) 0.000000( 16) -0.000018( 28) 5 C -0.000212( 5) 0.000000( 17) 0.000069( 29) 6 C 0.000360( 6) 0.000001( 18) -0.000192( 30) 7 H 0.000047( 7) 0.000000( 19) -0.000046( 31) 8 H 0.000022( 8) 0.000000( 20) -0.000003( 32) 9 H 0.000014( 9) 0.000000( 21) -0.000012( 33) 10 H 0.000009( 10) 0.000000( 22) 0.000044( 34) 11 H 0.000047( 11) 0.000000( 23) -0.000001( 35) 12 O -0.000314( 12) 0.000004( 24) 0.000198( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000505158 RMS 0.000160948 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 --- 0.00734 0.01434 0.02201 0.02747 0.04692 Eigenvalues --- 0.05179 0.05722 0.05907 0.06127 0.06851 Eigenvalues --- 0.07533 0.10211 0.10785 0.16788 0.17938 Eigenvalues --- 0.20586 0.21683 0.25402 0.28281 0.43672 Eigenvalues --- 0.46890 0.63615 0.76196 0.82599 1.02271 Eigenvalues --- 1.07991 1.20132 1.26109 1.38674 1.58723 Angle between quadratic step and forces= 53.92 degrees. Linear search not attempted -- first point. TrRot= -0.000010 -0.000002 0.000010 0.000000 0.000005 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.56472 -0.00033 0.00000 -0.00039 -0.00040 -1.56512 Y1 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 Z1 -1.54449 0.00021 0.00000 -0.00005 -0.00003 -1.54452 X2 -1.67960 0.00051 0.00000 0.00044 0.00044 -1.67917 Y2 0.00007 -0.00001 0.00000 -0.00004 -0.00004 0.00003 Z2 1.12679 -0.00036 0.00000 -0.00061 -0.00059 1.12619 X3 0.80405 -0.00012 0.00000 -0.00011 -0.00010 0.80395 Y3 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 Z3 2.29791 0.00011 0.00000 0.00016 0.00017 2.29808 X4 2.96978 -0.00003 0.00000 -0.00018 -0.00019 2.96959 Y4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Z4 0.89306 -0.00002 0.00000 0.00023 0.00023 0.89328 X5 2.90052 -0.00021 0.00000 -0.00046 -0.00048 2.90004 Y5 -0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00005 Z5 -1.80404 0.00007 0.00000 0.00028 0.00028 -1.80376 X6 0.59375 0.00036 0.00000 0.00029 0.00026 0.59401 Y6 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 Z6 -2.95409 -0.00019 0.00000 -0.00037 -0.00037 -2.95445 X7 0.83510 0.00005 0.00000 0.00022 0.00023 0.83533 Y7 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 Z7 4.34684 -0.00005 0.00000 0.00001 0.00001 4.34686 X8 4.79250 0.00002 0.00000 0.00011 0.00011 4.79261 Y8 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 Z8 1.84233 0.00000 0.00000 -0.00023 -0.00024 1.84209 X9 4.61614 0.00001 0.00000 -0.00025 -0.00027 4.61587 Y9 -0.00008 0.00000 0.00000 0.00001 0.00000 -0.00008 Z9 -2.92011 -0.00001 0.00000 0.00046 0.00045 -2.91966 X10 0.34383 0.00001 0.00000 0.00044 0.00040 0.34423 Y10 -0.00010 0.00000 0.00000 0.00002 0.00001 -0.00008 Z10 -4.98923 0.00004 0.00000 -0.00024 -0.00023 -4.98946 X11 -3.27978 0.00005 0.00000 -0.00025 -0.00027 -3.28005 Y11 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 Z11 -2.39752 0.00000 0.00000 -0.00006 -0.00004 -2.39756 X12 -3.73572 -0.00031 0.00000 0.00028 0.00028 -3.73544 Y12 0.00003 0.00000 0.00000 0.00003 0.00003 0.00006 Z12 2.19641 0.00020 0.00000 0.00034 0.00037 2.19678 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 03:15:22 2010.