Entering Gaussian System, Link 0=/share/apps/g03/g03 Input=pyrZM.gjf Output=pyrZM.log Initial command: /share/apps//g03/l1.exe /home/vasiliy.znamenskiy/Ag10/Gau-29391.inp -scrdir=/home/vasiliy.znamenskiy/Ag10/ Entering Link 1 = /share/apps//g03/l1.exe PID= 29392. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 D.02, 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, V. Bakken, 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., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevD.02 1-Mar-2006 29-Jul-2008 ****************************************** %mem=7700MB %nproc=4 Will use up to 4 processors via shared memory. %nosave %chk=pyrZM.chk ---------------------------------------------------------------------- #P b3lyp/lanl2dz Opt=(CalcAll,VTight) SCF=(Tight) Pop=(Regular) nosymm Int=UltraFine Density=Current geom=(PrintInputOrien,AllCheck) Freq=Ra man ---------------------------------------------------------------------- 1/7=1,10=4,14=-1,18=20,26=3,29=7,38=1/1,3; 2/9=2110,15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4//1; 5/5=2,32=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/18=1,22=-1,28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/10=4,14=-1,18=20/3(3); 2/9=2110,15=1/2; 7/8=1,9=1,25=1,30=1,44=-1/16; 99//99; 2/9=2110,15=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4/5=5,16=3/1; 5/5=2,32=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 7/10=1,25=1,30=1/1,2,3,16; 1/10=4,14=-1,18=20/3(-8); 2/9=2110,15=1/2; 6/18=1,19=2,22=-1,28=1/1; 7/8=1,9=1,25=1,30=1,44=-1/16; 99//99; Leave Link 1 at Tue Jul 29 00:21:56 2008, MaxMem= 1009254400 cpu: 6.2 (Enter /share/apps//g03/l101.exe) ----- pyrZM ----- Redundant internal coordinates taken from checkpoint file: pyrZM.chk Charge = 0 Multiplicity = 1 N,0,-0.002710214,0.0000166969,0.0016231172 C,0,0.0006546143,-0.0000815473,2.8282197632 C,0,1.1607766108,-0.000018038,0.7019152529 C,0,-1.1646526271,0.0000460778,0.7048706355 C,0,1.2116735504,-0.0001046265,2.1096773397 C,0,-1.2120973315,-0.000047719,2.1125791203 H,0,0.0019380901,-0.0001493488,3.9153594288 H,0,2.0727665127,-0.0000439141,0.1096970566 H,0,-2.0778544747,0.0000279289,0.1146363738 H,0,2.1704386265,-0.0001712517,2.6203552558 H,0,-2.1696992198,-0.0000910101,2.6254871443 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 14 12 12 12 12 12 1 1 1 1 AtmWgt= 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 2 0 0 0 0 0 1 1 1 1 AtZEff= -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 Atom 11 IAtWgt= 1 AtmWgt= 1.0078250 NucSpn= 1 AtZEff= -1.0000000 NQMom= 0.0000000 NMagM= 2.7928460 Leave Link 101 at Tue Jul 29 00:22:10 2008, MaxMem= 1009254400 cpu: 5.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.358 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3582 calculate D2E/DX2 analytically ! ! R3 R(2,5) 1.4081 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.4082 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.4087 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0874 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4085 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0873 calculate D2E/DX2 analytically ! ! R10 R(5,10) 1.0863 calculate D2E/DX2 analytically ! ! R11 R(6,11) 1.0863 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 117.7729 calculate D2E/DX2 analytically ! ! A2 A(5,2,6) 118.7731 calculate D2E/DX2 analytically ! ! A3 A(5,2,7) 120.6146 calculate D2E/DX2 analytically ! ! A4 A(6,2,7) 120.6123 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 123.114 calculate D2E/DX2 analytically ! ! A6 A(1,3,8) 115.9582 calculate D2E/DX2 analytically ! ! A7 A(5,3,8) 120.9279 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 123.1141 calculate D2E/DX2 analytically ! ! A9 A(1,4,9) 115.9402 calculate D2E/DX2 analytically ! ! A10 A(6,4,9) 120.9457 calculate D2E/DX2 analytically ! ! A11 A(2,5,3) 118.6116 calculate D2E/DX2 analytically ! ! A12 A(2,5,10) 121.2762 calculate D2E/DX2 analytically ! ! A13 A(3,5,10) 120.1122 calculate D2E/DX2 analytically ! ! A14 A(2,6,4) 118.6144 calculate D2E/DX2 analytically ! ! A15 A(2,6,11) 121.281 calculate D2E/DX2 analytically ! ! A16 A(4,6,11) 120.1046 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,5) 0.0039 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,8) 179.9998 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,6) -0.0044 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,9) -179.9973 calculate D2E/DX2 analytically ! ! D5 D(6,2,5,3) 0.0035 calculate D2E/DX2 analytically ! ! D6 D(6,2,5,10) -179.9975 calculate D2E/DX2 analytically ! ! D7 D(7,2,5,3) 179.9998 calculate D2E/DX2 analytically ! ! D8 D(7,2,5,10) -0.0012 calculate D2E/DX2 analytically ! ! D9 D(5,2,6,4) -0.0039 calculate D2E/DX2 analytically ! ! D10 D(5,2,6,11) 179.9962 calculate D2E/DX2 analytically ! ! D11 D(7,2,6,4) 179.9997 calculate D2E/DX2 analytically ! ! D12 D(7,2,6,11) -0.0002 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,2) -0.0035 calculate D2E/DX2 analytically ! ! D14 D(1,3,5,10) 179.9974 calculate D2E/DX2 analytically ! ! D15 D(8,3,5,2) -179.9993 calculate D2E/DX2 analytically ! ! D16 D(8,3,5,10) 0.0017 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,2) 0.0045 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,11) -179.9956 calculate D2E/DX2 analytically ! ! D19 D(9,4,6,2) 179.9971 calculate D2E/DX2 analytically ! ! D20 D(9,4,6,11) -0.003 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 57 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 00:22:21 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.002710 0.000017 0.001623 2 6 0 0.000655 -0.000082 2.828220 3 6 0 1.160777 -0.000018 0.701915 4 6 0 -1.164653 0.000046 0.704871 5 6 0 1.211674 -0.000105 2.109677 6 6 0 -1.212097 -0.000048 2.112579 7 1 0 0.001938 -0.000149 3.915359 8 1 0 2.072767 -0.000044 0.109697 9 1 0 -2.077854 0.000028 0.114636 10 1 0 2.170439 -0.000171 2.620355 11 1 0 -2.169699 -0.000091 2.625487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 2.826599 0.000000 3 C 1.357980 2.422200 0.000000 4 C 1.358185 2.422097 2.325431 0.000000 5 C 2.432822 1.408144 1.408682 2.760509 0.000000 6 C 2.432849 1.408158 2.760526 1.408508 2.423773 7 H 3.913739 1.087140 3.416011 3.415871 2.173464 8 H 2.078289 3.418189 1.087404 3.291673 2.177476 9 H 2.078219 3.418148 3.291448 1.087343 3.847231 10 H 3.402989 2.179718 2.167909 3.846026 1.086288 11 H 3.403014 2.179802 3.846063 2.167692 3.420488 6 7 8 9 10 6 C 0.000000 7 H 2.173453 0.000000 8 H 3.847319 4.332597 0.000000 9 H 2.177455 4.332555 4.150624 0.000000 10 H 3.420437 2.525753 2.512557 4.932202 0.000000 11 H 1.086313 2.525822 4.932313 2.512530 4.340141 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5N Framework group C1[X(C5H5N)] Deg. of freedom 27 Full point group C1 Rotational constants (GHZ): 5.8855903 5.7184943 2.9004196 Leave Link 202 at Tue Jul 29 00:22:33 2008, MaxMem= 1009254400 cpu: 3.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8825025130 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 00:22:44 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0. NRdTot= 902 NPtTot= 241216 NUsed= 247575 NTot= 247607 NSgBfM= 64 64 64 64. Leave Link 302 at Tue Jul 29 00:22:57 2008, MaxMem= 1009254400 cpu: 6.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 00:23:08 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -248.294874778036 Leave Link 401 at Tue Jul 29 00:23:23 2008, MaxMem= 1009254400 cpu: 4.8 (Enter /share/apps//g03/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 247574 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 4131197. IEnd= 279712 IEndB= 279712 NGot=1009254400 MDV=1006831235 LenX=1006831235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -248.117671368413 DIIS: error= 3.93D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.117671368413 IErMin= 1 ErrMin= 3.93D-02 ErrMax= 3.93D-02 EMaxC= 1.00D-01 BMatC= 8.86D-02 BMatP= 8.86D-02 IDIUse=3 WtCom= 6.07D-01 WtEn= 3.93D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.247 Goal= None Shift= 0.000 GapD= 0.247 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.38D-02 MaxDP=1.22D-01 OVMax= 1.57D-01 Cycle 2 Pass 0 IDiag 1: E= -248.176055969396 Delta-E= -0.058384600983 Rises=F Damp=T DIIS: error= 4.47D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.176055969396 IErMin= 2 ErrMin= 4.47D-03 ErrMax= 4.47D-03 EMaxC= 1.00D-01 BMatC= 3.07D-03 BMatP= 8.86D-02 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.47D-02 Coeff-Com: 0.160D-01 0.984D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.153D-01 0.985D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.58D-03 MaxDP=2.31D-02 DE=-5.84D-02 OVMax= 8.41D-02 Cycle 3 Pass 0 IDiag 1: E= -248.236850941016 Delta-E= -0.060794971620 Rises=F Damp=F DIIS: error= 6.98D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.236850941016 IErMin= 2 ErrMin= 4.47D-03 ErrMax= 6.98D-03 EMaxC= 1.00D-01 BMatC= 2.63D-03 BMatP= 3.07D-03 IDIUse=3 WtCom= 9.30D-01 WtEn= 6.98D-02 Coeff-Com: -0.230D-01 0.484D+00 0.539D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.214D-01 0.450D+00 0.571D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.11D-03 MaxDP=2.44D-02 DE=-6.08D-02 OVMax= 2.39D-02 Cycle 4 Pass 0 IDiag 1: E= -248.238755205510 Delta-E= -0.001904264494 Rises=F Damp=F DIIS: error= 4.26D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.238755205510 IErMin= 4 ErrMin= 4.26D-03 ErrMax= 4.26D-03 EMaxC= 1.00D-01 BMatC= 6.94D-04 BMatP= 2.63D-03 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.26D-02 Coeff-Com: -0.131D-01 0.949D-01 0.355D+00 0.564D+00 Coeff-En: 0.000D+00 0.000D+00 0.230D+00 0.770D+00 Coeff: -0.126D-01 0.909D-01 0.349D+00 0.572D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=4.76D-04 MaxDP=9.58D-03 DE=-1.90D-03 OVMax= 1.11D-02 Cycle 5 Pass 0 IDiag 1: E= -248.239366279434 Delta-E= -0.000611073924 Rises=F Damp=F DIIS: error= 1.30D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239366279434 IErMin= 5 ErrMin= 1.30D-03 ErrMax= 1.30D-03 EMaxC= 1.00D-01 BMatC= 4.53D-05 BMatP= 6.94D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.30D-02 Coeff-Com: -0.741D-02 0.433D-01 0.207D+00 0.365D+00 0.392D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.731D-02 0.427D-01 0.204D+00 0.360D+00 0.400D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.42D-04 MaxDP=1.76D-03 DE=-6.11D-04 OVMax= 3.97D-03 Cycle 6 Pass 0 IDiag 1: E= -248.239419750503 Delta-E= -0.000053471068 Rises=F Damp=F DIIS: error= 1.97D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239419750503 IErMin= 6 ErrMin= 1.97D-04 ErrMax= 1.97D-04 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 4.53D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 Coeff-Com: -0.336D-03-0.108D-02 0.125D-01 0.210D-01 0.142D+00 0.826D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.336D-03-0.107D-02 0.125D-01 0.210D-01 0.141D+00 0.827D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.26D-05 MaxDP=3.08D-04 DE=-5.35D-05 OVMax= 5.19D-04 Cycle 7 Pass 0 IDiag 1: E= -248.239421062209 Delta-E= -0.000001311706 Rises=F Damp=F DIIS: error= 2.17D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239421062209 IErMin= 7 ErrMin= 2.17D-05 ErrMax= 2.17D-05 EMaxC= 1.00D-01 BMatC= 2.75D-08 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-03-0.739D-03 0.516D-02 0.792D-02 0.646D-01 0.405D+00 Coeff-Com: 0.518D+00 Coeff: -0.108D-03-0.739D-03 0.516D-02 0.792D-02 0.646D-01 0.405D+00 Coeff: 0.518D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.17D-06 MaxDP=8.83D-05 DE=-1.31D-06 OVMax= 1.03D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -248.239415170444 Delta-E= 0.000005891765 Rises=F Damp=F DIIS: error= 6.14D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239415170444 IErMin= 1 ErrMin= 6.14D-06 ErrMax= 6.14D-06 EMaxC= 1.00D-01 BMatC= 3.21D-09 BMatP= 3.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.17D-06 MaxDP=8.83D-05 DE= 5.89D-06 OVMax= 4.47D-05 Cycle 9 Pass 1 IDiag 1: E= -248.239415168602 Delta-E= 0.000000001843 Rises=F Damp=F DIIS: error= 9.37D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -248.239415170444 IErMin= 1 ErrMin= 6.14D-06 ErrMax= 9.37D-06 EMaxC= 1.00D-01 BMatC= 5.23D-09 BMatP= 3.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.564D+00 0.436D+00 Coeff: 0.564D+00 0.436D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=2.46D-05 DE= 1.84D-09 OVMax= 3.08D-05 Cycle 10 Pass 1 IDiag 1: E= -248.239415174322 Delta-E= -0.000000005720 Rises=F Damp=F DIIS: error= 9.36D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239415174322 IErMin= 3 ErrMin= 9.36D-07 ErrMax= 9.36D-07 EMaxC= 1.00D-01 BMatC= 5.34D-11 BMatP= 3.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.647D-02 0.808D-01 0.926D+00 Coeff: -0.647D-02 0.808D-01 0.926D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.90D-07 MaxDP=2.79D-06 DE=-5.72D-09 OVMax= 3.30D-06 Cycle 11 Pass 1 IDiag 1: E= -248.239415174350 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 7.80D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239415174350 IErMin= 4 ErrMin= 7.80D-07 ErrMax= 7.80D-07 EMaxC= 1.00D-01 BMatC= 2.51D-11 BMatP= 5.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-01 0.430D-01 0.603D+00 0.374D+00 Coeff: -0.198D-01 0.430D-01 0.603D+00 0.374D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.76D-08 MaxDP=1.88D-06 DE=-2.86D-11 OVMax= 1.91D-06 Cycle 12 Pass 1 IDiag 1: E= -248.239415174374 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239415174374 IErMin= 5 ErrMin= 1.20D-07 ErrMax= 1.20D-07 EMaxC= 1.00D-01 BMatC= 4.18D-13 BMatP= 2.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.702D-02 0.145D-01 0.172D+00 0.149D+00 0.672D+00 Coeff: -0.702D-02 0.145D-01 0.172D+00 0.149D+00 0.672D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=2.62D-07 DE=-2.43D-11 OVMax= 4.27D-07 Cycle 13 Pass 1 IDiag 1: E= -248.239415174375 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.86D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239415174375 IErMin= 6 ErrMin= 7.86D-08 ErrMax= 7.86D-08 EMaxC= 1.00D-01 BMatC= 1.69D-13 BMatP= 4.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-02 0.295D-02 0.128D-01 0.394D-01 0.450D+00 0.497D+00 Coeff: -0.187D-02 0.295D-02 0.128D-01 0.394D-01 0.450D+00 0.497D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.42D-09 MaxDP=1.22D-07 DE=-1.02D-12 OVMax= 2.01D-07 SCF Done: E(RB+HF-LYP) = -248.239415174 A.U. after 13 cycles Convg = 0.7420D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466912172812D+02 PE=-9.836340701127D+02 EE= 2.848209351441D+02 Leave Link 502 at Tue Jul 29 00:23:56 2008, MaxMem= 1009254400 cpu: 50.2 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Tue Jul 29 00:24:10 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 11. Will process 12 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Tue Jul 29 00:24:21 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jul 29 00:24:40 2008, MaxMem= 1009254400 cpu: 10.5 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 11. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254310. G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=1. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=1. Leave Link 1110 at Tue Jul 29 00:25:31 2008, MaxMem= 1009254400 cpu: 157.2 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 1009254299 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 2968263. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 36 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 16 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.99D-15 Conv= 1.00D-12. Inverted reduced A of dimension 185 with in-core refinement. Isotropic polarizability for W= 0.000000 50.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jul 29 00:26:19 2008, MaxMem= 1009254400 cpu: 137.5 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33826 -10.23614 -10.23613 -10.22468 -10.21580 Alpha occ. eigenvalues -- -10.21578 -0.95214 -0.81304 -0.77173 -0.63800 Alpha occ. eigenvalues -- -0.63631 -0.53601 -0.48698 -0.48100 -0.44164 Alpha occ. eigenvalues -- -0.41210 -0.40106 -0.37455 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13658 0.14357 Alpha virt. eigenvalues -- 0.14804 0.17341 0.17597 0.21019 0.23344 Alpha virt. eigenvalues -- 0.26754 0.26805 0.28951 0.31169 0.34554 Alpha virt. eigenvalues -- 0.35213 0.36099 0.37815 0.40554 0.41503 Alpha virt. eigenvalues -- 0.43795 0.43803 0.45222 0.48560 0.50341 Alpha virt. eigenvalues -- 0.56588 0.61638 0.63991 0.66330 0.67000 Alpha virt. eigenvalues -- 0.70503 0.71335 0.90012 1.05009 1.06396 Alpha virt. eigenvalues -- 1.07306 1.09286 1.14274 1.18970 1.20945 Alpha virt. eigenvalues -- 1.36763 1.44144 1.66465 Molecular Orbital Coefficients 17 18 19 20 21 O O O O O EIGENVALUES -- -0.40106 -0.37455 -0.29400 -0.27351 -0.25061 1 1 N 1S 0.00000 -0.00003 -0.00001 0.00000 0.08319 2 2S 0.00001 0.00006 0.00002 0.00001 -0.19002 3 3S 0.00000 0.00012 0.00002 0.00001 -0.24825 4 4PX 0.00001 -0.26113 -0.00001 0.00000 0.00072 5 4PY 0.34625 0.00000 -0.40173 0.00022 -0.00004 6 4PZ -0.00001 0.00025 -0.00004 -0.00002 0.59255 7 5PX 0.00000 -0.00929 0.00000 -0.00001 0.00026 8 5PY 0.11151 0.00000 -0.16933 0.00010 -0.00001 9 5PZ -0.00001 0.00001 -0.00002 -0.00001 0.23360 10 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00134 11 2S 0.00000 0.00000 0.00001 0.00000 0.00928 12 3S 0.00002 0.00002 0.00000 0.00000 -0.06600 13 4PX 0.00001 0.33635 0.00001 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0.00000 0.00001 0.09628 55 7 H 1S -0.00002 -0.00001 0.00000 0.00000 -0.04881 56 2S -0.00002 -0.00001 0.00000 0.00000 -0.05791 57 8 H 1S 0.00000 0.15302 0.00000 0.00000 0.08561 58 2S 0.00001 0.12227 -0.00001 0.00000 0.14536 59 9 H 1S 0.00001 -0.15305 -0.00001 -0.00001 0.08554 60 2S 0.00002 -0.12229 -0.00001 -0.00001 0.14528 61 10 H 1S 0.00000 -0.14295 0.00000 -0.00001 0.04776 62 2S -0.00001 -0.10820 0.00000 -0.00001 0.08794 63 11 H 1S 0.00001 0.14297 0.00000 0.00000 0.04777 64 2S 0.00000 0.10822 0.00000 0.00000 0.08794 22 23 24 25 26 V V V V V EIGENVALUES -- -0.03705 -0.02598 0.11970 0.13658 0.14357 1 1 N 1S 0.00000 0.00000 0.00001 -0.04995 -0.03661 2 2S 0.00000 0.00000 -0.00002 0.09454 0.03968 3 3S -0.00002 0.00001 -0.00013 0.62049 0.50643 4 4PX 0.00001 -0.00002 -0.00001 0.00008 -0.00003 5 4PY 0.44192 -0.00049 -0.37870 -0.00002 -0.00002 6 4PZ 0.00001 0.00000 -0.00003 0.13647 -0.00284 7 5PX 0.00001 0.00000 -0.00001 0.00034 -0.00006 8 5PY 0.37850 -0.00044 -0.49383 -0.00004 -0.00002 9 5PZ 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0.00176 0.00000 46 6 C 1S 0.00000 0.00000 -0.00569 0.00001 0.00000 47 2S -0.00001 0.00000 0.06394 -0.00038 0.00000 48 3S -0.00012 0.00000 0.05207 -0.00080 0.00000 49 4PX 0.00385 0.00000 0.00011 0.00559 0.00000 50 4PY 0.00000 0.05475 0.00000 0.00000 0.02865 51 4PZ 0.00025 0.00000 0.14777 0.00100 0.00000 52 5PX -0.01501 0.00000 0.00041 -0.03320 0.00000 53 5PY 0.00000 0.03251 0.00000 0.00000 0.02422 54 5PZ 0.00065 0.00000 -0.00270 0.00001 0.00000 55 7 H 1S 0.00000 0.00000 0.00001 -0.00011 0.00000 56 2S -0.00001 0.00000 0.00089 -0.00044 0.00000 57 8 H 1S 0.00001 0.00000 0.00000 0.00111 0.00000 58 2S 0.00135 0.00000 0.00015 0.00327 0.00000 59 9 H 1S 0.09271 0.00000 0.03970 0.02808 0.00000 60 2S 0.04706 0.00000 0.02740 0.02158 0.00000 61 10 H 1S 0.00000 0.00000 0.00000 -0.00016 0.00000 62 2S 0.00016 0.00000 -0.00002 0.00041 0.00000 63 11 H 1S -0.00038 0.00000 -0.00113 -0.00295 0.00000 64 2S 0.00000 0.00000 -0.00957 0.00104 0.00000 36 37 38 39 40 36 5PZ 0.08842 37 5 C 1S 0.00029 2.07849 38 2S -0.00328 -0.03748 0.37527 39 3S -0.01218 -0.03202 0.22824 0.30591 40 4PX -0.00001 0.00000 0.00000 0.00000 0.57908 41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4PZ -0.00098 0.00000 0.00000 0.00000 0.00000 43 5PX -0.00331 0.00000 0.00000 0.00000 0.03383 44 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 5PZ 0.00098 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00062 0.00000 0.00000 0.00006 0.00002 47 2S 0.00044 0.00000 -0.00009 -0.00094 -0.00121 48 3S -0.03718 0.00006 -0.00094 0.00850 -0.00753 49 4PX -0.00048 0.00002 -0.00121 -0.00753 -0.00504 50 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 4PZ 0.00284 0.00000 0.00000 0.00000 0.00000 52 5PX 0.00077 0.00031 -0.00294 -0.01094 -0.00012 53 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 5PZ 0.00441 0.00000 0.00001 0.00004 0.00003 55 7 H 1S 0.00039 0.00000 -0.00021 -0.00192 -0.00040 56 2S 0.00157 0.00013 -0.00171 -0.00431 -0.00541 57 8 H 1S 0.00004 0.00000 -0.00024 -0.00497 -0.00033 58 2S -0.00039 0.00021 -0.00299 -0.02093 -0.00174 59 9 H 1S 0.00257 0.00000 0.00000 0.00000 0.00000 60 2S -0.00765 0.00000 -0.00001 -0.00039 0.00002 61 10 H 1S 0.00007 -0.00229 0.03914 0.02788 0.10230 62 2S 0.00059 0.00009 0.00216 -0.03091 0.06666 63 11 H 1S 0.00239 0.00000 0.00000 0.00007 0.00001 64 2S 0.01371 0.00000 0.00010 0.00055 0.00088 41 42 43 44 45 41 4PY 0.49216 42 4PZ 0.00000 0.57128 43 5PX 0.00000 0.00000 0.05934 44 5PY 0.09980 0.00000 0.00000 0.07203 45 5PZ 0.00000 -0.00044 0.00000 0.00000 0.05080 46 6 C 1S 0.00000 0.00000 0.00030 0.00000 0.00000 47 2S 0.00000 0.00000 -0.00291 0.00000 -0.00001 48 3S 0.00000 0.00000 -0.01084 0.00000 -0.00004 49 4PX 0.00000 0.00000 -0.00005 0.00000 -0.00003 50 4PY -0.00031 0.00000 0.00000 -0.00270 0.00000 51 4PZ 0.00000 0.00027 -0.00002 0.00000 0.00485 52 5PX 0.00000 0.00002 -0.01024 0.00000 0.00000 53 5PY -0.00270 0.00000 0.00000 -0.00580 0.00000 54 5PZ 0.00000 0.00482 0.00000 0.00000 0.00216 55 7 H 1S 0.00000 -0.00127 0.00242 0.00000 -0.00264 56 2S 0.00000 -0.01161 0.00186 0.00000 0.00011 57 8 H 1S 0.00000 -0.00158 -0.00385 0.00000 0.00122 58 2S 0.00000 -0.01689 -0.00582 0.00000 -0.00325 59 9 H 1S 0.00000 0.00000 -0.00018 0.00000 -0.00012 60 2S 0.00000 -0.00004 -0.00015 0.00000 -0.00123 61 10 H 1S 0.00000 0.02960 0.02725 0.00000 0.00558 62 2S 0.00000 0.01700 0.01174 0.00000 0.00218 63 11 H 1S 0.00000 0.00000 0.00053 0.00000 0.00018 64 2S 0.00000 0.00008 0.00147 0.00000 0.00102 46 47 48 49 50 46 6 C 1S 2.07849 47 2S -0.03748 0.37527 48 3S -0.03201 0.22820 0.30583 49 4PX 0.00000 0.00000 0.00000 0.57903 50 4PY 0.00000 0.00000 0.00000 0.00000 0.49218 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PX 0.00000 0.00000 0.00000 0.03369 0.00000 53 5PY 0.00000 0.00000 0.00000 0.00000 0.09979 54 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.00000 -0.00021 -0.00192 -0.00040 0.00000 56 2S 0.00013 -0.00171 -0.00431 -0.00545 0.00000 57 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 -0.00001 -0.00039 0.00002 0.00000 59 9 H 1S 0.00000 -0.00024 -0.00496 -0.00034 0.00000 60 2S 0.00021 -0.00299 -0.02092 -0.00177 0.00000 61 10 H 1S 0.00000 0.00000 0.00007 0.00001 0.00000 62 2S 0.00000 0.00010 0.00055 0.00089 0.00000 63 11 H 1S -0.00228 0.03914 0.02788 0.10203 0.00000 64 2S 0.00009 0.00215 -0.03090 0.06651 0.00000 51 52 53 54 55 51 4PZ 0.57135 52 5PX 0.00000 0.05939 53 5PY 0.00000 0.00000 0.07201 54 5PZ -0.00034 0.00000 0.00000 0.05081 55 7 H 1S -0.00126 0.00242 0.00000 -0.00264 0.21101 56 2S -0.01158 0.00187 0.00000 0.00010 0.08599 57 8 H 1S 0.00000 -0.00018 0.00000 -0.00012 0.00000 58 2S -0.00004 -0.00015 0.00000 -0.00124 0.00000 59 9 H 1S -0.00158 -0.00387 0.00000 0.00124 0.00000 60 2S -0.01686 -0.00586 0.00000 -0.00321 0.00000 61 10 H 1S 0.00000 0.00053 0.00000 0.00017 -0.00001 62 2S 0.00008 0.00149 0.00000 0.00100 -0.00030 63 11 H 1S 0.02986 0.02719 0.00000 0.00564 -0.00001 64 2S 0.01715 0.01171 0.00000 0.00220 -0.00030 56 57 58 59 60 56 2S 0.10562 57 8 H 1S 0.00000 0.21275 58 2S -0.00008 0.08930 0.11668 59 9 H 1S 0.00000 0.00000 0.00000 0.21275 60 2S -0.00008 0.00000 0.00004 0.08928 0.11665 61 10 H 1S -0.00029 -0.00001 -0.00001 0.00000 0.00000 62 2S -0.00112 0.00020 0.00339 0.00000 0.00001 63 11 H 1S -0.00029 0.00000 0.00000 -0.00001 -0.00001 64 2S -0.00112 0.00000 0.00001 0.00020 0.00339 61 62 63 64 61 10 H 1S 0.21019 62 2S 0.08535 0.10826 63 11 H 1S 0.00000 0.00000 0.21019 64 2S 0.00000 -0.00007 0.08536 0.10827 Gross orbital populations: 1 1 1 N 1S 1.99870 2 2S 0.88281 3 3S 0.72889 4 4PX 0.93616 5 4PY 0.80314 6 4PZ 1.19481 7 5PX -0.12500 8 5PY 0.29760 9 5PZ 0.30845 10 2 C 1S 1.99815 11 2S 0.75483 12 3S 0.48091 13 4PX 0.92442 14 4PY 0.72207 15 4PZ 0.95372 16 5PX -0.04851 17 5PY 0.23904 18 5PZ 0.14417 19 3 C 1S 1.99810 20 2S 0.75966 21 3S 0.48377 22 4PX 0.91582 23 4PY 0.73699 24 4PZ 0.92806 25 5PX 0.11342 26 5PY 0.22775 27 5PZ 0.13840 28 4 C 1S 1.99810 29 2S 0.75966 30 3S 0.48375 31 4PX 0.91598 32 4PY 0.73701 33 4PZ 0.92788 34 5PX 0.11359 35 5PY 0.22777 36 5PZ 0.13826 37 5 C 1S 1.99815 38 2S 0.74987 39 3S 0.49180 40 4PX 0.94331 41 4PY 0.74898 42 4PZ 0.92605 43 5PX 0.09416 44 5PY 0.25534 45 5PZ -0.02752 46 6 C 1S 1.99815 47 2S 0.74987 48 3S 0.49172 49 4PX 0.94325 50 4PY 0.74901 51 4PZ 0.92616 52 5PX 0.09363 53 5PY 0.25531 54 5PZ -0.02706 55 7 H 1S 0.52204 56 2S 0.24466 57 8 H 1S 0.52346 58 2S 0.24070 59 9 H 1S 0.52349 60 2S 0.24062 61 10 H 1S 0.52078 62 2S 0.25249 63 11 H 1S 0.52077 64 2S 0.25251 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164614 -0.036492 0.522513 0.522510 -0.044077 -0.044090 2 C -0.036492 5.029505 -0.097984 -0.097981 0.533299 0.533243 3 C 0.522513 -0.097984 5.408000 -0.228816 0.400412 -0.040025 4 C 0.522510 -0.097981 -0.228816 5.407990 -0.040053 0.400486 5 C -0.044077 0.533299 0.400412 -0.040053 5.168220 -0.052677 6 C -0.044090 0.533243 -0.040025 0.400486 -0.052677 5.168067 7 H -0.000297 0.324419 0.003753 0.003751 -0.024962 -0.024960 8 H -0.033014 0.004767 0.335342 0.008787 -0.061172 -0.002108 9 H -0.033028 0.004764 0.008789 0.335343 -0.002107 -0.061151 10 H 0.003458 -0.014369 -0.011751 0.001726 0.298374 0.004885 11 H 0.003459 -0.014379 0.001725 -0.011744 0.004885 0.298370 7 8 9 10 11 1 N -0.000297 -0.033014 -0.033028 0.003458 0.003459 2 C 0.324419 0.004767 0.004764 -0.014369 -0.014379 3 C 0.003753 0.335342 0.008789 -0.011751 0.001725 4 C 0.003751 0.008787 0.335343 0.001726 -0.011744 5 C -0.024962 -0.061172 -0.002107 0.298374 0.004885 6 C -0.024960 -0.002108 -0.061151 0.004885 0.298370 7 H 0.488601 -0.000082 -0.000082 -0.001719 -0.001720 8 H -0.000082 0.508017 0.000041 0.003575 0.000006 9 H -0.000082 0.000041 0.507959 0.000006 0.003573 10 H -0.001719 0.003575 0.000006 0.489159 -0.000076 11 H -0.001720 0.000006 0.003573 -0.000076 0.489176 Mulliken atomic charges: 1 1 N -0.025557 2 C -0.168791 3 C -0.301960 4 C -0.301998 5 C -0.180142 6 C -0.180042 7 H 0.233299 8 H 0.235840 9 H 0.235893 10 H 0.226732 11 H 0.226725 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025557 2 C 0.064509 3 C -0.066120 4 C -0.066105 5 C 0.046590 6 C 0.046683 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.337636 2 C 0.058833 3 C 0.138320 4 C 0.138116 5 C -0.105520 6 C -0.105433 7 H 0.046391 8 H 0.033702 9 H 0.033771 10 H 0.049733 11 H 0.049723 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.337636 2 C 0.105224 3 C 0.172022 4 C 0.171887 5 C -0.055787 6 C -0.055710 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 743.9983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0032 Y= -0.0002 Z= 2.6778 Tot= 2.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4076 YY= -38.1989 ZZ= -29.1423 XY= -0.0001 XZ= -0.0082 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5087 YY= -6.2827 ZZ= 2.7740 XY= -0.0001 XZ= -0.0082 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0808 YYY= 0.0042 ZZZ= -122.4746 XYY= 0.0377 XXY= 0.0003 XXZ= -42.6339 XZZ= 0.0348 YZZ= -0.0010 YYZ= -56.0317 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4574 YYYY= -42.0072 ZZZZ= -597.7195 XXXY= 0.0021 XXXZ= 0.1384 YYYX= 0.0032 YYYZ= 0.0120 ZZZX= 0.1307 ZZZY= 0.0025 XXYY= -59.4275 XXZZ= -141.5418 YYZZ= -139.8888 XXYZ= 0.0014 YYXZ= 0.0579 ZZXY= 0.0004 N-N= 2.038825025130D+02 E-N=-9.836340702240D+02 KE= 2.466912172812D+02 Orbital energies and kinetic energies (alpha): 1 2 17 O -0.40106 1.06690 18 O -0.37455 1.41872 19 O -0.29400 1.27766 20 O -0.27351 1.14228 21 O -0.25061 1.85933 22 V -0.03705 1.53693 23 V -0.02598 1.36436 24 V 0.11970 1.70721 25 V 0.13658 1.19382 26 V 0.14357 1.19710 Total kinetic energy from orbitals= 2.466912172812D+02 Exact polarizability: 67.197 -0.001 23.025 -0.007 -0.002 62.086 Approx polarizability: 110.527 -0.002 29.070 -0.005 -0.004 106.599 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 00:26:31 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 6064. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 Leave Link 701 at Tue Jul 29 00:26:46 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 00:26:58 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jul 29 00:28:08 2008, MaxMem= 1009254400 cpu: 234.0 (Enter /share/apps//g03/l716.exe) Dipole = 1.25906291D-03-8.92245868D-05 1.05354079D+00 Polarizability= 6.71965792D+01-1.02818946D-03 2.30245504D+01 -7.09048205D-03-1.85073900D-03 6.20855863D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000091682 0.000008896 -0.000017284 2 6 0.000019084 -0.000006968 0.000152356 3 6 -0.000057884 -0.000008008 -0.000086914 4 6 0.000210032 -0.000013284 -0.000260454 5 6 -0.000051707 0.000006419 0.000022894 6 6 -0.000004993 0.000005960 0.000089195 7 1 0.000002058 0.000000347 -0.000030731 8 1 -0.000037804 0.000000961 0.000012223 9 1 -0.000008700 0.000003132 0.000015266 10 1 -0.000023725 0.000000771 0.000048272 11 1 0.000045320 0.000001773 0.000055176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260454 RMS 0.000073361 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.640630D+00 2 -0.141110D-04 0.994058D-01 3 -0.889077D-04 -0.791588D-05 0.370928D+00 4 -0.800553D-01 0.157028D-05 0.101188D-03 0.667164D+00 5 0.142018D-05 -0.109402D-01 0.000000D+00 -0.117893D-04 0.148925D+00 6 0.981784D-04 0.000000D+00 0.406856D-02 0.104789D-03 -0.298495D-04 7 -0.278214D+00 0.748785D-05 -0.908791D-01 0.402470D-01 -0.296075D-05 8 0.689416D-05 -0.712175D-01 0.494044D-05 -0.340859D-05 0.101931D-01 9 -0.797253D-01 0.247131D-05 -0.163299D+00 0.741441D-01 0.000000D+00 10 -0.277403D+00 0.412034D-05 0.909325D-01 0.399749D-01 0.196533D-05 11 0.313505D-05 -0.712621D-01 0.000000D+00 0.226045D-05 0.101955D-01 12 0.797668D-01 -0.357244D-05 -0.163598D+00 -0.743151D-01 0.421955D-05 13 0.267333D-01 0.190683D-05 -0.381649D-01 -0.289537D+00 0.313807D-05 14 0.307367D-05 0.248479D-01 0.212981D-05 0.784629D-05 -0.686078D-01 15 -0.918669D-01 0.558647D-05 -0.293728D-01 0.676385D-01 0.195669D-05 16 0.270455D-01 -0.197373D-05 0.380215D-01 -0.289976D+00 0.713244D-05 17 -0.262190D-05 0.248392D-01 0.000000D+00 0.190798D-05 -0.686042D-01 18 0.917255D-01 0.200318D-05 -0.296731D-01 -0.673826D-01 0.541156D-05 19 -0.778500D-03 0.000000D+00 0.218801D-05 -0.587277D-01 0.000000D+00 20 0.000000D+00 -0.407842D-02 0.000000D+00 0.000000D+00 -0.428212D-01 21 0.213429D-05 0.000000D+00 0.771173D-03 -0.341859D-03 0.178671D-04 22 -0.308831D-01 0.105061D-05 0.919027D-02 0.115488D-02 0.000000D+00 23 0.102222D-05 -0.399411D-02 0.000000D+00 0.000000D+00 0.698923D-02 24 -0.224241D-01 0.000000D+00 0.112221D-01 -0.158559D-02 0.000000D+00 25 -0.308523D-01 0.000000D+00 -0.909564D-02 0.116190D-02 0.000000D+00 26 0.115146D-05 -0.398759D-02 0.000000D+00 0.000000D+00 0.699268D-02 27 0.225315D-01 0.000000D+00 0.111834D-01 0.157057D-02 0.000000D+00 28 0.188832D-02 0.000000D+00 0.404655D-03 -0.157039D-01 0.132139D-05 29 0.000000D+00 0.819168D-02 0.000000D+00 0.000000D+00 0.383993D-02 30 -0.349640D-03 0.000000D+00 -0.611665D-02 0.180227D-01 -0.103916D-05 31 0.188884D-02 0.000000D+00 -0.423765D-03 -0.157033D-01 0.000000D+00 32 0.000000D+00 0.819549D-02 0.000000D+00 0.129144D-05 0.383824D-02 33 0.330706D-03 0.000000D+00 -0.611314D-02 -0.179567D-01 0.000000D+00 6 7 8 9 10 6 0.758649D+00 7 0.347793D-01 0.729812D+00 8 0.000000D+00 -0.174874D-04 0.162270D+00 9 -0.276638D-01 -0.654728D-01 -0.177467D-04 0.677183D+00 10 -0.349468D-01 -0.898873D-01 0.505675D-05 -0.173258D-01 0.729746D+00 11 0.000000D+00 0.000000D+00 0.569063D-02 0.000000D+00 -0.163260D-05 12 -0.274106D-01 0.176644D-01 -0.142303D-05 0.535418D-01 0.656683D-01 13 0.124892D+00 -0.133540D+00 0.305221D-05 -0.308961D-01 -0.174096D-01 14 0.000000D+00 0.156821D-05 -0.746742D-01 0.162875D-04 -0.168582D-05 15 -0.185893D+00 0.324577D-01 0.134198D-04 -0.327671D+00 0.401583D-01 16 -0.124634D+00 -0.175658D-01 0.127289D-05 -0.246484D-01 -0.133522D+00 17 0.695993D-05 0.216714D-05 -0.108354D-01 0.238131D-05 0.000000D+00 18 -0.185419D+00 -0.402564D-01 0.230675D-05 -0.557542D-01 -0.329162D-01 19 -0.340060D-03 -0.476682D-02 0.000000D+00 0.228985D-02 -0.477911D-02 20 0.198093D-04 0.000000D+00 0.858905D-02 0.000000D+00 0.000000D+00 21 -0.347044D+00 0.265096D-02 0.000000D+00 0.118854D-02 -0.263713D-02 22 -0.135459D-02 -0.247144D+00 0.473576D-05 0.134536D+00 -0.163695D-02 23 0.000000D+00 0.669581D-05 -0.420420D-01 -0.399082D-05 0.000000D+00 24 -0.510486D-02 0.138034D+00 -0.266143D-05 -0.150261D+00 -0.486543D-02 25 0.134056D-02 -0.162846D-02 0.000000D+00 0.190455D-02 -0.247833D+00 26 0.000000D+00 0.000000D+00 0.106420D-01 0.000000D+00 -0.584016D-05 27 -0.510977D-02 0.487155D-02 0.000000D+00 0.154662D-03 -0.137904D+00 28 -0.168185D-01 0.202726D-02 0.000000D+00 0.617882D-02 0.667987D-03 29 0.000000D+00 0.204322D-05 0.177089D-02 0.000000D+00 0.000000D+00 30 0.104614D-01 -0.315211D-01 0.125007D-05 -0.629243D-02 0.232432D-02 31 0.168791D-01 0.660611D-03 0.000000D+00 -0.984768D-03 0.208235D-02 32 0.000000D+00 0.000000D+00 -0.386572D-03 0.000000D+00 -0.232965D-05 33 0.104653D-01 -0.232870D-02 0.000000D+00 -0.112643D-02 0.315115D-01 11 12 13 14 15 11 0.162264D+00 12 -0.158384D-04 0.677282D+00 13 0.000000D+00 0.245603D-01 0.744429D+00 14 -0.108368D-01 0.136397D-05 -0.259222D-04 0.141630D+00 15 0.000000D+00 -0.559071D-01 0.376785D-01 -0.287494D-04 0.678061D+00 16 -0.112133D-05 0.304427D-01 -0.536048D-01 0.000000D+00 0.159709D-01 17 -0.746474D-01 0.171527D-04 0.290736D-05 0.719845D-02 -0.352634D-05 18 0.152209D-04 -0.328081D+00 -0.156911D-01 -0.255964D-05 0.654626D-01 19 0.000000D+00 -0.227737D-02 0.432462D-02 -0.188458D-05 0.291235D-01 20 0.858569D-02 0.000000D+00 0.000000D+00 0.563885D-02 0.000000D+00 21 0.000000D+00 0.120010D-02 -0.592596D-02 0.146925D-05 -0.988290D-02 22 0.000000D+00 -0.189885D-02 0.474065D-02 0.000000D+00 -0.639617D-02 23 0.106482D-01 0.000000D+00 -0.141430D-05 0.699301D-02 0.167373D-05 24 0.000000D+00 0.171687D-03 0.272059D-01 0.000000D+00 -0.100821D-01 25 -0.192353D-05 -0.134397D+00 0.458147D-04 0.000000D+00 0.327192D-03 26 -0.420283D-01 -0.327126D-05 0.000000D+00 -0.598642D-03 0.000000D+00 27 -0.100022D-05 -0.149699D+00 0.117053D-02 0.000000D+00 -0.302700D-03 28 0.000000D+00 0.980953D-03 -0.283720D+00 0.166897D-04 -0.121518D+00 29 -0.387166D-03 0.000000D+00 0.162779D-04 -0.398583D-01 0.912245D-05 30 0.000000D+00 -0.113254D-02 -0.121002D+00 0.955681D-05 -0.123402D+00 31 0.000000D+00 -0.619562D-02 -0.246101D-02 0.000000D+00 -0.357331D-02 32 0.177827D-02 0.000000D+00 0.000000D+00 0.826701D-02 0.000000D+00 33 0.000000D+00 -0.636638D-02 -0.382689D-02 0.000000D+00 -0.101042D-02 16 17 18 19 20 16 0.744170D+00 17 0.394978D-05 0.141621D+00 18 -0.378037D-01 -0.316358D-04 0.678605D+00 19 0.426829D-02 0.203800D-05 -0.291583D-01 0.587462D-01 20 0.000000D+00 0.563738D-02 0.120054D-05 0.000000D+00 0.273881D-01 21 0.589183D-02 0.122588D-05 -0.982821D-02 0.361027D-03 -0.202654D-04 22 0.408352D-04 0.000000D+00 -0.327452D-03 0.126108D-03 0.000000D+00 23 0.000000D+00 -0.599025D-03 0.000000D+00 0.000000D+00 -0.289736D-03 24 -0.117193D-02 0.000000D+00 -0.298827D-03 0.129385D-02 0.000000D+00 25 0.469643D-02 0.000000D+00 0.636714D-02 0.123480D-03 0.000000D+00 26 0.166186D-05 0.699326D-02 0.194547D-05 0.000000D+00 -0.289298D-03 27 -0.272372D-01 0.000000D+00 -0.100244D-01 -0.129539D-02 0.000000D+00 28 -0.244416D-02 0.000000D+00 0.357646D-02 0.731843D-03 0.000000D+00 29 0.000000D+00 0.827026D-02 0.000000D+00 0.000000D+00 -0.418135D-02 30 0.382971D-02 0.000000D+00 -0.102861D-02 -0.488471D-03 0.000000D+00 31 -0.283109D+00 -0.101368D-04 0.121867D+00 0.731575D-03 0.000000D+00 32 -0.104542D-04 -0.398732D-01 0.619756D-05 0.000000D+00 -0.417915D-02 33 0.121338D+00 0.682096D-05 -0.123960D+00 0.489189D-03 0.000000D+00 21 22 23 24 25 21 0.363040D+00 22 -0.777564D-04 0.273773D+00 23 0.000000D+00 -0.676263D-05 0.267892D-01 24 -0.699355D-03 -0.135447D+00 0.228464D-05 0.154180D+00 25 0.759228D-04 -0.767753D-03 0.000000D+00 -0.521948D-03 0.274459D+00 26 0.000000D+00 0.000000D+00 0.503708D-03 0.000000D+00 0.286043D-05 27 -0.696294D-03 0.524399D-03 0.000000D+00 0.409143D-03 0.135251D+00 28 0.650108D-03 0.656235D-03 0.000000D+00 -0.634797D-03 -0.607948D-04 29 0.000000D+00 0.000000D+00 -0.306898D-02 0.000000D+00 0.000000D+00 30 0.975463D-03 0.977093D-03 0.000000D+00 0.335408D-03 -0.273825D-03 31 -0.649286D-03 -0.598337D-04 0.000000D+00 0.117057D-03 0.656012D-03 32 0.000000D+00 0.000000D+00 -0.192953D-02 0.000000D+00 0.000000D+00 33 0.975724D-03 0.274586D-03 0.000000D+00 0.128232D-03 -0.978182D-03 26 27 28 29 30 26 0.267739D-01 27 0.115660D-05 0.153620D+00 28 0.000000D+00 -0.116622D-03 0.296783D+00 29 -0.192888D-02 0.000000D+00 -0.177523D-04 0.270840D-01 30 0.000000D+00 0.129080D-03 0.127888D+00 -0.103676D-04 0.125685D+00 31 0.000000D+00 0.633410D-03 -0.825806D-03 0.000000D+00 0.593794D-03 32 -0.307279D-02 0.000000D+00 0.000000D+00 0.267867D-03 0.000000D+00 33 0.000000D+00 0.336346D-03 -0.590840D-03 0.000000D+00 0.386028D-03 31 32 33 31 0.296139D+00 32 0.103825D-04 0.270944D-01 33 -0.128263D+00 -0.745245D-05 0.126285D+00 Leave Link 716 at Tue Jul 29 00:28:19 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000215814 RMS 0.000055838 Search for a local minimum. Step number 1 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.01613 0.01834 0.02425 0.02851 0.03076 Eigenvalues --- 0.03164 0.03768 0.04045 0.10870 0.11472 Eigenvalues --- 0.12304 0.13068 0.13370 0.19836 0.21426 Eigenvalues --- 0.22469 0.28701 0.36040 0.36107 0.36466 Eigenvalues --- 0.36601 0.36691 0.40981 0.41772 0.47670 Eigenvalues --- 0.49874 0.525301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.29844058D-07. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023323 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56621 -0.00003 0.00000 0.00002 0.00002 2.56623 R2 2.56660 -0.00015 0.00000 -0.00037 -0.00037 2.56623 R3 2.66101 -0.00007 0.00000 -0.00003 -0.00003 2.66097 R4 2.66103 -0.00004 0.00000 -0.00006 -0.00006 2.66097 R5 2.05440 -0.00003 0.00000 -0.00010 -0.00010 2.05429 R6 2.66202 0.00012 0.00000 0.00015 0.00015 2.66217 R7 2.05490 -0.00004 0.00000 -0.00011 -0.00011 2.05479 R8 2.66169 0.00022 0.00000 0.00048 0.00048 2.66217 R9 2.05478 0.00000 0.00000 0.00001 0.00001 2.05479 R10 2.05279 0.00000 0.00000 0.00002 0.00002 2.05280 R11 2.05283 -0.00001 0.00000 -0.00003 -0.00003 2.05280 A1 2.05552 -0.00009 0.00000 -0.00027 -0.00027 2.05525 A2 2.07298 -0.00010 0.00000 -0.00037 -0.00037 2.07261 A3 2.10512 0.00005 0.00000 0.00017 0.00017 2.10529 A4 2.10508 0.00005 0.00000 0.00020 0.00020 2.10529 A5 2.14874 0.00006 0.00000 0.00015 0.00015 2.14889 A6 2.02385 -0.00004 0.00000 -0.00009 -0.00009 2.02377 A7 2.11059 -0.00002 0.00000 -0.00006 -0.00006 2.11053 A8 2.14875 0.00005 0.00000 0.00015 0.00015 2.14889 A9 2.02354 0.00000 0.00000 0.00023 0.00023 2.02377 A10 2.11090 -0.00004 0.00000 -0.00037 -0.00037 2.11053 A11 2.07016 0.00004 0.00000 0.00020 0.00020 2.07036 A12 2.11667 -0.00008 0.00000 -0.00045 -0.00045 2.11622 A13 2.09635 0.00003 0.00000 0.00026 0.00026 2.09661 A14 2.07021 0.00004 0.00000 0.00015 0.00015 2.07036 A15 2.11675 -0.00009 0.00000 -0.00054 -0.00054 2.11622 A16 2.09622 0.00005 0.00000 0.00039 0.00039 2.09661 D1 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D4 -3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14159 D5 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D6 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D9 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D10 3.14153 0.00000 0.00000 0.00007 0.00007 -3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D14 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D15 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D16 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D17 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D18 -3.14152 0.00000 0.00000 -0.00008 -0.00008 -3.14159 D19 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D20 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 Item Value Threshold Converged? Maximum Force 0.000216 0.000002 NO RMS Force 0.000056 0.000001 NO Maximum Displacement 0.000646 0.000006 NO RMS Displacement 0.000233 0.000004 NO Predicted change in Energy=-2.149220D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 00:28:34 2008, MaxMem= 1009254400 cpu: 12.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.002729 0.000016 0.001306 2 6 0 0.000641 -0.000110 2.828393 3 6 0 1.160649 -0.000038 0.701803 4 6 0 -1.164433 0.000008 0.704574 5 6 0 1.211518 -0.000102 2.109646 6 6 0 -1.211947 -0.000054 2.112534 7 1 0 0.001936 -0.000158 3.915477 8 1 0 2.072641 -0.000030 0.109692 9 1 0 -2.077834 0.000052 0.114638 10 1 0 2.170149 -0.000144 2.620593 11 1 0 -2.169357 -0.000058 2.625764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 2.827089 0.000000 3 C 1.357992 2.422396 0.000000 4 C 1.357992 2.422396 2.325083 0.000000 5 C 2.433001 1.408127 1.408762 2.760321 0.000000 6 C 2.433000 1.408127 2.760321 1.408761 2.423467 7 H 3.914174 1.087085 3.416185 3.416185 2.173504 8 H 2.078198 3.418263 1.087348 3.291281 2.177464 9 H 2.078198 3.418263 3.291281 1.087348 3.847063 10 H 3.403243 2.179438 2.168144 3.845851 1.086297 11 H 3.403243 2.179438 3.845851 2.168143 3.420043 6 7 8 9 10 6 C 0.000000 7 H 2.173503 0.000000 8 H 3.847063 4.332646 0.000000 9 H 2.177464 4.332646 4.150478 0.000000 10 H 3.420043 2.525445 2.512794 4.932055 0.000000 11 H 1.086297 2.525445 4.932055 2.512794 4.339509 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5N Framework group C1[X(C5H5N)] Deg. of freedom 27 Full point group C1 Rotational constants (GHZ): 5.8870971 5.7168242 2.9003557 Leave Link 202 at Tue Jul 29 00:28:47 2008, MaxMem= 1009254400 cpu: 6.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8814094081 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 00:28:59 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0. NRdTot= 902 NPtTot= 241216 NUsed= 247575 NTot= 247607 NSgBfM= 64 64 64 64. Leave Link 302 at Tue Jul 29 00:29:10 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 00:29:21 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Jul 29 00:29:35 2008, MaxMem= 1009254400 cpu: 4.8 (Enter /share/apps//g03/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 247574 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 4131197. IEnd= 279712 IEndB= 279712 NGot=1009254400 MDV=1006831235 LenX=1006831235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239415313955 DIIS: error= 1.82D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239415313955 IErMin= 1 ErrMin= 1.82D-05 ErrMax= 1.82D-05 EMaxC= 1.00D-01 BMatC= 3.76D-08 BMatP= 3.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=7.69D-05 OVMax= 1.10D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239415375665 Delta-E= -0.000000061711 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239415375665 IErMin= 2 ErrMin= 1.56D-05 ErrMax= 1.56D-05 EMaxC= 1.00D-01 BMatC= 1.39D-08 BMatP= 3.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D+00 0.689D+00 Coeff: 0.311D+00 0.689D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.60D-06 MaxDP=7.00D-05 DE=-6.17D-08 OVMax= 7.69D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239415375796 Delta-E= -0.000000000131 Rises=F Damp=F DIIS: error= 1.90D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239415375796 IErMin= 2 ErrMin= 1.56D-05 ErrMax= 1.90D-05 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 1.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-01 0.500D+00 0.522D+00 Coeff: -0.222D-01 0.500D+00 0.522D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.26D-06 MaxDP=4.30D-05 DE=-1.31D-10 OVMax= 4.94D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239415388743 Delta-E= -0.000000012946 Rises=F Damp=F DIIS: error= 4.57D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239415388743 IErMin= 4 ErrMin= 4.57D-06 ErrMax= 4.57D-06 EMaxC= 1.00D-01 BMatC= 4.59D-10 BMatP= 1.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-01 0.280D+00 0.325D+00 0.414D+00 Coeff: -0.195D-01 0.280D+00 0.325D+00 0.414D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.99D-07 MaxDP=8.78D-06 DE=-1.29D-08 OVMax= 1.30D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239415389280 Delta-E= -0.000000000537 Rises=F Damp=F DIIS: error= 4.18D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239415389280 IErMin= 5 ErrMin= 4.18D-07 ErrMax= 4.18D-07 EMaxC= 1.00D-01 BMatC= 9.70D-12 BMatP= 4.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-02 0.245D-01 0.483D-01 0.120D+00 0.811D+00 Coeff: -0.386D-02 0.245D-01 0.483D-01 0.120D+00 0.811D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.12D-08 MaxDP=1.08D-06 DE=-5.37D-10 OVMax= 2.58D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239415389291 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 2.17D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239415389291 IErMin= 6 ErrMin= 2.17D-07 ErrMax= 2.17D-07 EMaxC= 1.00D-01 BMatC= 2.15D-12 BMatP= 9.70D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-03-0.687D-02 0.314D-02 0.352D-01 0.437D+00 0.532D+00 Coeff: -0.575D-03-0.687D-02 0.314D-02 0.352D-01 0.437D+00 0.532D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.58D-08 MaxDP=6.59D-07 DE=-1.08D-11 OVMax= 1.25D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239415389294 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 9.16D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239415389294 IErMin= 7 ErrMin= 9.16D-08 ErrMax= 9.16D-08 EMaxC= 1.00D-01 BMatC= 2.47D-13 BMatP= 2.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-03-0.717D-02-0.590D-02 0.158D-02 0.107D+00 0.280D+00 Coeff-Com: 0.625D+00 Coeff: 0.241D-03-0.717D-02-0.590D-02 0.158D-02 0.107D+00 0.280D+00 Coeff: 0.625D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=1.87D-07 DE=-3.24D-12 OVMax= 3.89D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239415389295 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.92D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239415389295 IErMin= 8 ErrMin= 2.92D-08 ErrMax= 2.92D-08 EMaxC= 1.00D-01 BMatC= 3.06D-14 BMatP= 2.47D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-03-0.257D-02-0.350D-02-0.375D-02-0.701D-02 0.713D-01 Coeff-Com: 0.320D+00 0.626D+00 Coeff: 0.211D-03-0.257D-02-0.350D-02-0.375D-02-0.701D-02 0.713D-01 Coeff: 0.320D+00 0.626D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.72D-09 MaxDP=6.58D-08 DE=-1.02D-12 OVMax= 1.61D-07 SCF Done: E(RB+HF-LYP) = -248.239415389 A.U. after 8 cycles Convg = 0.4723D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466912477478D+02 PE=-9.836317206000D+02 EE= 2.848196480548D+02 Leave Link 502 at Tue Jul 29 00:30:00 2008, MaxMem= 1009254400 cpu: 45.7 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Tue Jul 29 00:30:11 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 11. Will process 12 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Tue Jul 29 00:30:22 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jul 29 00:30:32 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 11. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254310. G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=1. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=1. Leave Link 1110 at Tue Jul 29 00:31:22 2008, MaxMem= 1009254400 cpu: 156.4 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 1009254299 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 2968263. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 36 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 16 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.13D-15 Conv= 1.00D-12. Inverted reduced A of dimension 185 with in-core refinement. Isotropic polarizability for W= 0.000000 50.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jul 29 00:32:05 2008, MaxMem= 1009254400 cpu: 125.9 (Enter /share/apps//g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 6064. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 Leave Link 701 at Tue Jul 29 00:32:16 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 00:32:28 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jul 29 00:33:37 2008, MaxMem= 1009254400 cpu: 232.9 (Enter /share/apps//g03/l716.exe) Dipole = 1.25570504D-03-4.69963997D-05 1.05375938D+00 Polarizability= 6.71891984D+01-8.72931085D-04 2.30234568D+01 -6.07133529D-03-1.74303415D-03 6.20935136D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000061 0.000000002 -0.000000080 2 6 0.000000014 0.000000002 -0.000000016 3 6 0.000000022 -0.000000002 -0.000000046 4 6 -0.000000129 -0.000000001 -0.000000088 5 6 0.000000010 0.000000000 0.000000055 6 6 -0.000000014 0.000000000 0.000000189 7 1 0.000000029 -0.000000002 0.000000001 8 1 -0.000000008 0.000000001 -0.000000029 9 1 -0.000000012 0.000000001 0.000000023 10 1 0.000000019 -0.000000001 -0.000000031 11 1 0.000000007 -0.000000001 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000189 RMS 0.000000050 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.640919D+00 2 -0.106851D-04 0.993705D-01 3 -0.321372D-03 -0.121082D-04 0.371057D+00 4 -0.800502D-01 0.136322D-05 0.100182D-03 0.667210D+00 5 0.136116D-05 -0.109438D-01 0.000000D+00 -0.102641D-04 0.148904D+00 6 0.100437D-03 0.000000D+00 0.407749D-02 0.109423D-03 -0.272252D-04 7 -0.278166D+00 0.813400D-05 -0.909200D-01 0.402431D-01 -0.214113D-05 8 0.764075D-05 -0.712168D-01 0.590462D-05 -0.390281D-05 0.101878D-01 9 -0.797446D-01 0.567677D-05 -0.163329D+00 0.741369D-01 0.000000D+00 10 -0.277757D+00 0.000000D+00 0.911918D-01 0.399830D-01 0.000000D+00 11 0.000000D+00 -0.712167D-01 0.232561D-05 0.272776D-05 0.101876D-01 12 0.800168D-01 0.254236D-05 -0.163735D+00 -0.742982D-01 0.314652D-05 13 0.267390D-01 0.166539D-05 -0.381489D-01 -0.289532D+00 -0.120885D-05 14 0.405532D-05 0.248378D-01 0.316810D-05 0.134000D-05 -0.686082D-01 15 -0.918621D-01 0.423593D-05 -0.293563D-01 0.676803D-01 0.389992D-05 16 0.270481D-01 -0.173991D-05 0.380152D-01 -0.289991D+00 0.995183D-05 17 -0.413295D-05 0.248379D-01 0.167960D-05 0.740417D-05 -0.686082D-01 18 0.917277D-01 0.000000D+00 -0.296662D-01 -0.674324D-01 0.655863D-05 19 -0.776689D-03 0.000000D+00 0.185242D-05 -0.587191D-01 0.000000D+00 20 0.000000D+00 -0.408086D-02 0.000000D+00 0.000000D+00 -0.428031D-01 21 0.182890D-05 0.000000D+00 0.768871D-03 -0.343743D-03 0.135796D-04 22 -0.308822D-01 0.000000D+00 0.919513D-02 0.115417D-02 0.000000D+00 23 0.153278D-05 -0.398834D-02 0.000000D+00 0.000000D+00 0.699147D-02 24 -0.224344D-01 0.000000D+00 0.112208D-01 -0.158537D-02 0.000000D+00 25 -0.308505D-01 0.000000D+00 -0.909480D-02 0.116115D-02 0.000000D+00 26 0.000000D+00 -0.398832D-02 0.000000D+00 0.000000D+00 0.699146D-02 27 0.225347D-01 -0.112253D-05 0.111890D-01 0.157043D-02 0.000000D+00 28 0.188844D-02 0.000000D+00 0.408475D-03 -0.157281D-01 0.113711D-05 29 0.000000D+00 0.819433D-02 0.000000D+00 0.000000D+00 0.385062D-02 30 -0.348364D-03 0.000000D+00 -0.611293D-02 0.180285D-01 0.000000D+00 31 0.188826D-02 0.000000D+00 -0.427547D-03 -0.157308D-01 0.000000D+00 32 0.000000D+00 0.819435D-02 0.000000D+00 0.119075D-05 0.385060D-02 33 0.329285D-03 0.000000D+00 -0.611278D-02 -0.179660D-01 0.000000D+00 6 7 8 9 10 6 0.758840D+00 7 0.347713D-01 0.729956D+00 8 0.100245D-05 -0.828860D-05 0.162263D+00 9 -0.276408D-01 -0.655174D-01 -0.216632D-04 0.676977D+00 10 -0.349338D-01 -0.899551D-01 0.266530D-05 -0.173249D-01 0.730264D+00 11 0.236893D-05 0.109709D-05 0.570261D-02 -0.179581D-05 -0.141544D-04 12 -0.273794D-01 0.176667D-01 -0.248499D-05 0.535438D-01 0.653931D-01 13 0.124948D+00 -0.133564D+00 0.254027D-05 -0.308815D-01 -0.174079D-01 14 0.276840D-05 0.000000D+00 -0.746829D-01 0.118940D-04 -0.166032D-05 15 -0.185944D+00 0.324703D-01 0.106365D-04 -0.327466D+00 0.401589D-01 16 -0.124699D+00 -0.175631D-01 0.122884D-05 -0.246384D-01 -0.133565D+00 17 0.769264D-05 0.192454D-05 -0.108330D-01 0.249096D-05 0.263486D-05 18 -0.185486D+00 -0.402499D-01 0.279740D-05 -0.557624D-01 -0.329331D-01 19 -0.343697D-03 -0.476650D-02 0.000000D+00 0.228852D-02 -0.477820D-02 20 0.135738D-04 0.000000D+00 0.858716D-02 0.000000D+00 0.000000D+00 21 -0.347175D+00 0.265068D-02 0.000000D+00 0.119011D-02 -0.263649D-02 22 -0.135484D-02 -0.247255D+00 -0.194537D-05 0.134579D+00 -0.164179D-02 23 0.000000D+00 -0.210178D-05 -0.420261D-01 0.216643D-05 0.000000D+00 24 -0.510469D-02 0.138093D+00 0.209807D-05 -0.150259D+00 -0.486823D-02 25 0.133996D-02 -0.162570D-02 0.000000D+00 0.190672D-02 -0.247905D+00 26 0.000000D+00 0.000000D+00 0.106436D-01 0.000000D+00 0.102201D-04 27 -0.511160D-02 0.487244D-02 0.000000D+00 0.155481D-03 -0.137860D+00 28 -0.168266D-01 0.203553D-02 0.000000D+00 0.618101D-02 0.667708D-03 29 0.000000D+00 0.140098D-05 0.176150D-02 0.000000D+00 0.000000D+00 30 0.104604D-01 -0.315067D-01 0.000000D+00 -0.628401D-02 0.232593D-02 31 0.168891D-01 0.659836D-03 0.000000D+00 -0.985698D-03 0.209583D-02 32 0.000000D+00 0.000000D+00 -0.386557D-03 0.000000D+00 -0.141194D-05 33 0.104631D-01 -0.233015D-02 0.000000D+00 -0.112493D-02 0.314867D-01 11 12 13 14 15 11 0.162263D+00 12 -0.242405D-04 0.676662D+00 13 0.000000D+00 0.245460D-01 0.744400D+00 14 -0.108329D-01 0.152622D-05 -0.135901D-04 0.141645D+00 15 0.121867D-05 -0.559167D-01 0.376462D-01 -0.246801D-04 0.677944D+00 16 0.000000D+00 0.304188D-01 -0.536398D-01 0.000000D+00 0.159691D-01 17 -0.746830D-01 0.106797D-04 0.190113D-05 0.720644D-02 -0.291434D-05 18 0.119286D-04 -0.327460D+00 -0.156854D-01 -0.228623D-05 0.654673D-01 19 0.000000D+00 -0.227429D-02 0.432796D-02 -0.127288D-05 0.291190D-01 20 0.858716D-02 0.000000D+00 0.000000D+00 0.563746D-02 0.000000D+00 21 0.000000D+00 0.120191D-02 -0.593044D-02 0.000000D+00 -0.987713D-02 22 0.000000D+00 -0.190245D-02 0.474108D-02 0.000000D+00 -0.639695D-02 23 0.106436D-01 0.000000D+00 -0.116963D-05 0.698863D-02 0.000000D+00 24 0.000000D+00 0.171663D-03 0.272070D-01 0.000000D+00 -0.100836D-01 25 0.100642D-04 -0.134347D+00 0.462383D-04 0.000000D+00 0.326350D-03 26 -0.420262D-01 0.745290D-05 0.000000D+00 -0.597999D-03 0.000000D+00 27 0.752376D-05 -0.149610D+00 0.117220D-02 0.000000D+00 -0.302886D-03 28 0.000000D+00 0.981468D-03 -0.283645D+00 0.102403D-04 -0.121535D+00 29 -0.386559D-03 0.000000D+00 0.102171D-04 -0.398620D-01 0.613246D-05 30 0.000000D+00 -0.113284D-02 -0.121046D+00 0.612413D-05 -0.123455D+00 31 0.000000D+00 -0.620113D-02 -0.246525D-02 0.000000D+00 -0.357580D-02 32 0.176153D-02 0.000000D+00 0.000000D+00 0.826833D-02 0.000000D+00 33 0.000000D+00 -0.634422D-02 -0.382707D-02 0.000000D+00 -0.100974D-02 16 17 18 19 20 16 0.744219D+00 17 -0.102457D-04 0.141645D+00 18 -0.378042D-01 -0.232014D-04 0.678125D+00 19 0.427256D-02 0.132673D-05 -0.291528D-01 0.587259D-01 20 0.000000D+00 0.563750D-02 0.126809D-05 0.000000D+00 0.273732D-01 21 0.589677D-02 0.000000D+00 -0.982186D-02 0.362779D-03 -0.149795D-04 22 0.426214D-04 0.000000D+00 -0.327213D-03 0.126113D-03 0.000000D+00 23 0.000000D+00 -0.597995D-03 0.000000D+00 0.000000D+00 -0.289605D-03 24 -0.117298D-02 0.000000D+00 -0.299273D-03 0.129373D-02 0.000000D+00 25 0.469136D-02 0.000000D+00 0.636174D-02 0.123210D-03 0.000000D+00 26 0.126096D-05 0.698864D-02 0.000000D+00 0.000000D+00 -0.289606D-03 27 -0.272423D-01 0.129774D-05 -0.100338D-01 -0.129569D-02 0.000000D+00 28 -0.244756D-02 0.000000D+00 0.357921D-02 0.732550D-03 0.000000D+00 29 0.000000D+00 0.826834D-02 0.000000D+00 0.000000D+00 -0.417967D-02 30 0.383048D-02 0.000000D+00 -0.102742D-02 -0.486932D-03 0.000000D+00 31 -0.283066D+00 0.000000D+00 0.121916D+00 0.732156D-03 0.000000D+00 32 0.000000D+00 -0.398621D-01 0.134329D-05 0.000000D+00 -0.417965D-02 33 0.121426D+00 0.135412D-05 -0.124035D+00 0.487513D-03 0.000000D+00 21 22 23 24 25 21 0.363157D+00 22 -0.777807D-04 0.273888D+00 23 0.000000D+00 0.115805D-05 0.267733D-01 24 -0.699270D-03 -0.135492D+00 -0.300488D-05 0.154181D+00 25 0.758143D-04 -0.768098D-03 0.000000D+00 -0.522002D-03 0.274534D+00 26 0.000000D+00 0.000000D+00 0.504272D-03 0.000000D+00 -0.109299D-04 27 -0.696375D-03 0.524808D-03 0.000000D+00 0.409285D-03 0.135205D+00 28 0.650131D-03 0.655732D-03 0.000000D+00 -0.635864D-03 -0.610929D-04 29 0.000000D+00 0.000000D+00 -0.307086D-02 0.000000D+00 0.000000D+00 30 0.975691D-03 0.977203D-03 0.000000D+00 0.335355D-03 -0.273766D-03 31 -0.649551D-03 -0.601586D-04 0.000000D+00 0.117046D-03 0.654919D-03 32 0.000000D+00 0.000000D+00 -0.192841D-02 0.000000D+00 0.000000D+00 33 0.976088D-03 0.274216D-03 0.000000D+00 0.128092D-03 -0.977966D-03 26 27 28 29 30 26 0.267734D-01 27 -0.832688D-05 0.153536D+00 28 0.000000D+00 -0.116598D-03 0.296729D+00 29 -0.192841D-02 0.000000D+00 -0.110350D-04 0.270859D-01 30 0.000000D+00 0.129023D-03 0.127905D+00 -0.693068D-05 0.125726D+00 31 0.000000D+00 0.635103D-03 -0.827233D-03 0.000000D+00 0.594054D-03 32 -0.307086D-02 0.000000D+00 0.000000D+00 0.266750D-03 0.000000D+00 33 0.000000D+00 0.336133D-03 -0.591162D-03 0.000000D+00 0.385755D-03 31 32 33 31 0.296119D+00 32 0.000000D+00 0.270860D-01 33 -0.128312D+00 -0.189038D-05 0.126337D+00 Leave Link 716 at Tue Jul 29 00:33:48 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000158 RMS 0.000000033 Search for a local minimum. Step number 2 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 1.00D+00 RLast= 1.33D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.01613 0.01834 0.02424 0.02851 0.03075 Eigenvalues --- 0.03166 0.03768 0.04044 0.10870 0.11472 Eigenvalues --- 0.12302 0.13069 0.13371 0.19839 0.21424 Eigenvalues --- 0.22470 0.28696 0.36047 0.36110 0.36476 Eigenvalues --- 0.36602 0.36693 0.40962 0.41789 0.47627 Eigenvalues --- 0.49890 0.525521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quintic linear search produced a step of 0.00002. Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56623 0.00000 0.00000 0.00000 0.00000 2.56623 R2 2.56623 0.00000 0.00000 0.00000 0.00000 2.56623 R3 2.66097 0.00000 0.00000 0.00000 0.00000 2.66097 R4 2.66097 0.00000 0.00000 0.00000 0.00000 2.66097 R5 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R6 2.66217 0.00000 0.00000 0.00000 0.00000 2.66217 R7 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R8 2.66217 0.00000 0.00000 0.00000 0.00000 2.66217 R9 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R10 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R11 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 A1 2.05525 0.00000 0.00000 0.00000 0.00000 2.05525 A2 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A3 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A4 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A5 2.14889 0.00000 0.00000 0.00000 0.00000 2.14889 A6 2.02377 0.00000 0.00000 0.00000 0.00000 2.02377 A7 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A8 2.14889 0.00000 0.00000 0.00000 0.00000 2.14889 A9 2.02377 0.00000 0.00000 0.00000 0.00000 2.02376 A10 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A11 2.07036 0.00000 0.00000 0.00000 0.00000 2.07036 A12 2.11622 0.00000 0.00000 0.00000 0.00000 2.11622 A13 2.09661 0.00000 0.00000 0.00000 0.00000 2.09661 A14 2.07036 0.00000 0.00000 0.00000 0.00000 2.07036 A15 2.11622 0.00000 0.00000 0.00000 0.00000 2.11622 A16 2.09661 0.00000 0.00000 0.00000 0.00000 2.09661 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000000 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-5.549244D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.358 -DE/DX = 0.0 ! ! R2 R(1,4) 1.358 -DE/DX = 0.0 ! ! R3 R(2,5) 1.4081 -DE/DX = 0.0 ! ! R4 R(2,6) 1.4081 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,5) 1.4088 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0873 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4088 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0873 -DE/DX = 0.0 ! ! R10 R(5,10) 1.0863 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0863 -DE/DX = 0.0 ! ! A1 A(3,1,4) 117.7572 -DE/DX = 0.0 ! ! A2 A(5,2,6) 118.7519 -DE/DX = 0.0 ! ! A3 A(5,2,7) 120.6241 -DE/DX = 0.0 ! ! A4 A(6,2,7) 120.624 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.1225 -DE/DX = 0.0 ! ! A6 A(1,3,8) 115.9532 -DE/DX = 0.0 ! ! A7 A(5,3,8) 120.9243 -DE/DX = 0.0 ! ! A8 A(1,4,6) 123.1225 -DE/DX = 0.0 ! ! A9 A(1,4,9) 115.9532 -DE/DX = 0.0 ! ! A10 A(6,4,9) 120.9243 -DE/DX = 0.0 ! ! A11 A(2,5,3) 118.623 -DE/DX = 0.0 ! ! A12 A(2,5,10) 121.2502 -DE/DX = 0.0 ! ! A13 A(3,5,10) 120.1268 -DE/DX = 0.0 ! ! A14 A(2,6,4) 118.623 -DE/DX = 0.0 ! ! A15 A(2,6,11) 121.2502 -DE/DX = 0.0 ! ! A16 A(4,6,11) 120.1268 -DE/DX = 0.0 ! ! D1 D(4,1,3,5) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,3,8) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,9) -180.0 -DE/DX = 0.0 ! ! D5 D(6,2,5,3) 0.0 -DE/DX = 0.0 ! ! D6 D(6,2,5,10) 180.0 -DE/DX = 0.0 ! ! D7 D(7,2,5,3) 180.0 -DE/DX = 0.0 ! ! D8 D(7,2,5,10) 0.0 -DE/DX = 0.0 ! ! D9 D(5,2,6,4) 0.0 -DE/DX = 0.0 ! ! D10 D(5,2,6,11) 180.0 -DE/DX = 0.0 ! ! D11 D(7,2,6,4) 180.0 -DE/DX = 0.0 ! ! D12 D(7,2,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(1,3,5,2) 0.0 -DE/DX = 0.0 ! ! D14 D(1,3,5,10) 180.0 -DE/DX = 0.0 ! ! D15 D(8,3,5,2) 180.0 -DE/DX = 0.0 ! ! D16 D(8,3,5,10) 0.0 -DE/DX = 0.0 ! ! D17 D(1,4,6,2) 0.0 -DE/DX = 0.0 ! ! D18 D(1,4,6,11) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,6,2) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,6,11) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 11 0.000 Angstoms. Leave Link 103 at Tue Jul 29 00:33:59 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.002729 0.000016 0.001306 2 6 0 0.000641 -0.000110 2.828393 3 6 0 1.160649 -0.000038 0.701803 4 6 0 -1.164433 0.000008 0.704574 5 6 0 1.211518 -0.000102 2.109646 6 6 0 -1.211947 -0.000054 2.112534 7 1 0 0.001936 -0.000158 3.915477 8 1 0 2.072641 -0.000030 0.109692 9 1 0 -2.077834 0.000052 0.114638 10 1 0 2.170149 -0.000144 2.620593 11 1 0 -2.169357 -0.000058 2.625764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 2.827089 0.000000 3 C 1.357992 2.422396 0.000000 4 C 1.357992 2.422396 2.325083 0.000000 5 C 2.433001 1.408127 1.408762 2.760321 0.000000 6 C 2.433000 1.408127 2.760321 1.408761 2.423467 7 H 3.914174 1.087085 3.416185 3.416185 2.173504 8 H 2.078198 3.418263 1.087348 3.291281 2.177464 9 H 2.078198 3.418263 3.291281 1.087348 3.847063 10 H 3.403243 2.179438 2.168144 3.845851 1.086297 11 H 3.403243 2.179438 3.845851 2.168143 3.420043 6 7 8 9 10 6 C 0.000000 7 H 2.173503 0.000000 8 H 3.847063 4.332646 0.000000 9 H 2.177464 4.332646 4.150478 0.000000 10 H 3.420043 2.525445 2.512794 4.932055 0.000000 11 H 1.086297 2.525445 4.932055 2.512794 4.339509 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5N Framework group C1[X(C5H5N)] Deg. of freedom 27 Full point group C1 Rotational constants (GHZ): 5.8870971 5.7168242 2.9003557 Leave Link 202 at Tue Jul 29 00:34:11 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33829 -10.23615 -10.23614 -10.22467 -10.21580 Alpha occ. eigenvalues -- -10.21578 -0.95219 -0.81307 -0.77168 -0.63803 Alpha occ. eigenvalues -- -0.63629 -0.53602 -0.48699 -0.48101 -0.44158 Alpha occ. eigenvalues -- -0.41216 -0.40106 -0.37452 -0.29404 -0.27347 Alpha occ. eigenvalues -- -0.25065 Alpha virt. eigenvalues -- -0.03704 -0.02600 0.11969 0.13655 0.14364 Alpha virt. eigenvalues -- 0.14801 0.17342 0.17601 0.21018 0.23344 Alpha virt. eigenvalues -- 0.26756 0.26804 0.28952 0.31172 0.34555 Alpha virt. eigenvalues -- 0.35213 0.36088 0.37817 0.40565 0.41501 Alpha virt. eigenvalues -- 0.43796 0.43812 0.45218 0.48560 0.50338 Alpha virt. eigenvalues -- 0.56576 0.61637 0.63995 0.66329 0.67003 Alpha virt. eigenvalues -- 0.70498 0.71331 0.90010 1.05016 1.06392 Alpha virt. eigenvalues -- 1.07302 1.09284 1.14275 1.18974 1.20944 Alpha virt. eigenvalues -- 1.36771 1.44142 1.66466 Molecular Orbital Coefficients 17 18 19 20 21 O O O O O EIGENVALUES -- -0.40106 -0.37452 -0.29404 -0.27347 -0.25065 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.08320 2 2S 0.00000 0.00000 0.00000 0.00000 -0.19004 3 3S 0.00000 0.00000 0.00000 0.00000 -0.24833 4 4PX 0.00001 -0.26099 -0.00001 0.00000 0.00071 5 4PY 0.34637 0.00001 -0.40164 0.00000 -0.00003 6 4PZ 0.00002 0.00031 -0.00002 0.00000 0.59249 7 5PX 0.00000 -0.00931 0.00000 0.00000 0.00028 8 5PY 0.11155 0.00000 -0.16928 0.00000 -0.00001 9 5PZ 0.00000 0.00001 -0.00001 0.00000 0.23355 10 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00136 11 2S 0.00000 0.00000 0.00000 0.00000 0.00932 12 3S 0.00000 0.00000 0.00000 0.00000 -0.06585 13 4PX 0.00000 0.33650 0.00001 0.00000 -0.00006 14 4PY 0.21772 -0.00001 0.43357 0.00000 0.00000 15 4PZ 0.00001 -0.00040 0.00002 0.00000 -0.05110 16 5PX 0.00000 0.03482 0.00000 0.00000 -0.00002 17 5PY 0.06098 0.00000 0.15692 0.00000 0.00000 18 5PZ 0.00000 -0.00004 0.00001 0.00000 -0.01850 19 3 C 1S 0.00000 -0.00370 0.00000 0.00000 -0.02564 20 2S 0.00000 0.00590 0.00000 0.00000 0.06496 21 3S 0.00000 -0.01850 0.00000 0.00000 0.09100 22 4PX 0.00001 0.26563 0.00000 0.00001 -0.08773 23 4PY 0.29107 0.00000 -0.15157 0.36977 0.00001 24 4PZ 0.00001 -0.03566 -0.00001 0.00002 -0.17628 25 5PX 0.00000 0.07527 0.00000 0.00000 0.01348 26 5PY 0.08200 0.00000 -0.07115 0.13678 -0.00001 27 5PZ 0.00000 0.01032 0.00000 0.00001 0.11993 28 4 C 1S 0.00000 0.00370 0.00000 0.00000 -0.02564 29 2S 0.00000 -0.00590 0.00000 0.00000 0.06496 30 3S 0.00000 0.01850 0.00000 0.00000 0.09100 31 4PX 0.00001 0.26571 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1S 1.99815 38 2S 0.74987 39 3S 0.49182 40 4PX 0.94331 41 4PY 0.74896 42 4PZ 0.92604 43 5PX 0.09417 44 5PY 0.25534 45 5PZ -0.02756 46 6 C 1S 1.99815 47 2S 0.74987 48 3S 0.49181 49 4PX 0.94324 50 4PY 0.74896 51 4PZ 0.92610 52 5PX 0.09369 53 5PY 0.25534 54 5PZ -0.02708 55 7 H 1S 0.52206 56 2S 0.24458 57 8 H 1S 0.52349 58 2S 0.24066 59 9 H 1S 0.52349 60 2S 0.24066 61 10 H 1S 0.52078 62 2S 0.25251 63 11 H 1S 0.52078 64 2S 0.25251 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164396 -0.036459 0.522501 0.522502 -0.044056 -0.044056 2 C -0.036459 5.029596 -0.097960 -0.097960 0.533221 0.533221 3 C 0.522501 -0.097960 5.408103 -0.228911 0.400524 -0.040076 4 C 0.522502 -0.097960 -0.228911 5.408104 -0.040076 0.400524 5 C -0.044056 0.533221 0.400524 -0.040076 5.168152 -0.052748 6 C -0.044056 0.533221 -0.040076 0.400524 -0.052748 5.168151 7 H -0.000299 0.324422 0.003745 0.003745 -0.024954 -0.024954 8 H -0.033018 0.004764 0.335328 0.008797 -0.061145 -0.002110 9 H -0.033018 0.004764 0.008797 0.335328 -0.002110 -0.061145 10 H 0.003454 -0.014379 -0.011762 0.001725 0.298391 0.004897 11 H 0.003454 -0.014379 0.001725 -0.011762 0.004897 0.298391 7 8 9 10 11 1 N -0.000299 -0.033018 -0.033018 0.003454 0.003454 2 C 0.324422 0.004764 0.004764 -0.014379 -0.014379 3 C 0.003745 0.335328 0.008797 -0.011762 0.001725 4 C 0.003745 0.008797 0.335328 0.001725 -0.011762 5 C -0.024954 -0.061145 -0.002110 0.298391 0.004897 6 C -0.024954 -0.002110 -0.061145 0.004897 0.298391 7 H 0.488545 -0.000082 -0.000082 -0.001722 -0.001722 8 H -0.000082 0.507992 0.000041 0.003575 0.000006 9 H -0.000082 0.000041 0.507992 0.000006 0.003575 10 H -0.001722 0.003575 0.000006 0.489183 -0.000077 11 H -0.001722 0.000006 0.003575 -0.000077 0.489183 Mulliken atomic charges: 1 1 N -0.025404 2 C -0.168851 3 C -0.302016 4 C -0.302016 5 C -0.180095 6 C -0.180095 7 H 0.233358 8 H 0.235852 9 H 0.235852 10 H 0.226707 11 H 0.226707 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025404 2 C 0.064507 3 C -0.066164 4 C -0.066164 5 C 0.046612 6 C 0.046612 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.337489 2 C 0.058789 3 C 0.138174 4 C 0.138176 5 C -0.105475 6 C -0.105475 7 H 0.046448 8 H 0.033728 9 H 0.033728 10 H 0.049698 11 H 0.049698 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.337489 2 C 0.105237 3 C 0.171902 4 C 0.171904 5 C -0.055777 6 C -0.055777 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 743.9682 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0032 Y= -0.0001 Z= 2.6784 Tot= 2.6784 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4118 YY= -38.1991 ZZ= -29.1384 XY= -0.0002 XZ= -0.0082 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5046 YY= -6.2826 ZZ= 2.7780 XY= -0.0002 XZ= -0.0082 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0803 YYY= 0.0056 ZZZ= -122.4425 XYY= 0.0375 XXY= 0.0014 XXZ= -42.6362 XZZ= 0.0353 YZZ= 0.0000 YYZ= -56.0293 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4329 YYYY= -42.0079 ZZZZ= -597.6334 XXXY= 0.0013 XXXZ= 0.1345 YYYX= 0.0027 YYYZ= 0.0141 ZZZX= 0.1281 ZZZY= 0.0059 XXYY= -59.4180 XXZZ= -141.5386 YYZZ= -139.8917 XXYZ= 0.0030 YYXZ= 0.0571 ZZXY= 0.0000 N-N= 2.038814094081D+02 E-N=-9.836317187252D+02 KE= 2.466912477478D+02 Orbital energies and kinetic energies (alpha): 1 2 17 O -0.40106 1.06700 18 O -0.37452 1.41873 19 O -0.29404 1.27755 20 O -0.27347 1.14228 21 O -0.25065 1.85935 22 V -0.03704 1.53687 23 V -0.02600 1.36441 24 V 0.11969 1.70728 25 V 0.13655 1.19374 26 V 0.14364 1.19687 Total kinetic energy from orbitals= 2.466912477478D+02 Exact polarizability: 67.189 -0.001 23.023 -0.006 -0.002 62.094 Approx polarizability: 110.512 -0.002 29.068 -0.005 -0.003 106.621 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 00:34:22 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//g03/l716.exe) Dipole = 1.25570504D-03-4.69963997D-05 1.05375938D+00 Polarizability= 6.71891984D+01-8.72931085D-04 2.30234568D+01 -6.07133529D-03-1.74303415D-03 6.20935136D+01 Full mass-weighted force constant matrix: Low frequencies --- -5.7644 -5.2544 -4.2763 -0.0010 -0.0007 -0.0003 Low frequencies --- 388.3001 427.9315 615.3133 Diagonal vibrational polarizability: 0.6929822 6.1806010 0.9831854 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 -- 388.3001 427.9315 615.3133 Red. masses -- 2.4863 3.6521 7.2647 Frc consts -- 0.2209 0.3940 1.6205 IR Inten -- 0.0000 3.9758 2.8727 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.27 0.00 0.00 0.00 0.41 2 6 0.00 0.00 0.00 0.00 0.27 0.00 0.00 0.00 -0.40 3 6 0.00 0.18 0.00 0.00 -0.12 0.00 0.21 0.00 0.02 4 6 0.00 -0.18 0.00 0.00 -0.12 0.00 -0.21 0.00 0.02 5 6 0.00 -0.19 0.00 0.00 -0.16 0.00 0.24 0.00 -0.04 6 6 0.00 0.19 0.00 0.00 -0.16 0.00 -0.24 0.00 -0.04 7 1 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 -0.40 8 1 0.00 0.51 0.00 0.00 -0.24 0.00 0.02 0.00 -0.27 9 1 0.00 -0.51 0.00 0.00 -0.24 0.00 -0.02 0.00 -0.27 10 1 0.00 -0.41 0.00 0.00 -0.32 0.00 0.08 0.00 0.26 11 1 0.00 0.41 0.00 0.00 -0.32 0.00 -0.08 0.00 0.26 4 5 6 A A A Frequencies -- 669.1001 735.8459 778.7750 Red. masses -- 6.4223 1.3737 2.1548 Frc consts -- 1.6940 0.4382 0.7700 IR Inten -- 0.7113 88.7589 26.4577 Atom AN X Y Z X Y Z X Y Z 1 7 0.14 0.00 0.00 0.00 0.07 0.00 0.00 -0.16 0.00 2 6 -0.16 0.00 0.00 0.00 -0.02 0.00 0.00 0.16 0.00 3 6 0.23 0.00 -0.23 0.00 -0.05 0.00 0.00 0.15 0.00 4 6 0.23 0.00 0.23 0.00 -0.05 0.00 0.00 0.15 0.00 5 6 -0.24 0.00 -0.24 0.00 0.10 0.00 0.00 -0.07 0.00 6 6 -0.24 0.00 0.24 0.00 0.10 0.00 0.00 -0.07 0.00 7 1 0.26 0.00 0.00 0.00 -0.55 0.00 0.00 -0.26 0.00 8 1 0.28 0.00 -0.15 0.00 -0.50 0.00 0.00 -0.01 0.00 9 1 0.28 0.00 0.15 0.00 -0.50 0.00 0.00 -0.01 0.00 10 1 -0.34 0.00 -0.05 0.00 -0.29 0.00 0.00 -0.64 0.00 11 1 -0.34 0.00 0.06 0.00 -0.29 0.00 0.00 -0.64 0.00 7 8 9 A A A Frequencies -- 919.7950 966.0672 988.8240 Red. masses -- 1.2472 1.3485 6.6273 Frc consts -- 0.6217 0.7415 3.8179 IR Inten -- 0.0000 0.3421 3.9476 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.43 2 6 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 0.01 3 6 0.00 0.07 0.00 0.00 0.10 0.00 -0.13 0.00 -0.01 4 6 0.00 -0.07 0.00 0.00 0.10 0.00 0.13 0.00 -0.01 5 6 0.00 0.08 0.00 0.00 -0.03 0.00 -0.30 0.00 -0.21 6 6 0.00 -0.08 0.00 0.00 -0.03 0.00 0.30 0.00 -0.21 7 1 0.00 0.00 0.00 0.00 0.54 0.00 0.00 0.00 -0.01 8 1 0.00 -0.42 0.00 0.00 -0.57 0.00 -0.14 0.00 0.00 9 1 0.00 0.42 0.00 0.00 -0.57 0.00 0.14 0.00 0.00 10 1 0.00 -0.56 0.00 0.00 0.13 0.00 -0.20 0.00 -0.45 11 1 0.00 0.56 0.00 0.00 0.13 0.00 0.19 0.00 -0.45 10 11 12 A A A Frequencies -- 1017.8203 1041.6784 1048.2380 Red. masses -- 1.4893 4.2825 1.3492 Frc consts -- 0.9090 2.7379 0.8735 IR Inten -- 0.0000 6.9420 0.0466 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.37 0.00 -0.12 0.00 3 6 0.00 -0.11 0.00 0.18 0.00 -0.19 0.00 -0.03 0.00 4 6 0.00 0.11 0.00 -0.18 0.00 -0.19 0.00 -0.03 0.00 5 6 0.00 0.10 0.00 0.06 0.00 -0.02 0.00 0.09 0.00 6 6 0.00 -0.10 0.00 -0.06 0.00 -0.02 0.00 0.09 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.40 0.00 0.65 0.00 8 1 0.00 0.54 0.00 0.04 0.00 -0.44 0.00 0.20 0.00 9 1 0.00 -0.54 0.00 -0.04 0.00 -0.44 0.00 0.20 0.00 10 1 0.00 -0.43 0.00 0.18 0.00 -0.21 0.00 -0.48 0.00 11 1 0.00 0.43 0.00 -0.19 0.00 -0.21 0.00 -0.48 0.00 13 14 15 A A A Frequencies -- 1077.1062 1090.2307 1194.3929 Red. masses -- 1.8495 1.9825 1.0928 Frc consts -- 1.2642 1.3883 0.9185 IR Inten -- 0.2591 5.1493 1.1400 Atom AN X Y Z X Y Z X Y Z 1 7 -0.09 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 2 6 -0.09 0.00 0.00 0.00 0.00 0.02 0.07 0.00 0.00 3 6 0.07 0.00 -0.11 -0.15 0.00 0.03 -0.01 0.00 0.00 4 6 0.07 0.00 0.11 0.15 0.00 0.03 -0.01 0.00 0.00 5 6 0.07 0.00 0.08 0.14 0.00 -0.01 -0.02 0.00 0.03 6 6 0.07 0.00 -0.08 -0.14 0.00 -0.01 -0.02 0.00 -0.03 7 1 -0.56 0.00 0.00 0.00 0.00 0.03 0.69 0.00 0.00 8 1 -0.11 0.00 -0.39 -0.22 0.00 -0.08 -0.06 0.00 -0.07 9 1 -0.11 0.00 0.39 0.22 0.00 -0.08 -0.06 0.00 0.07 10 1 -0.07 0.00 0.37 0.40 0.00 -0.49 -0.24 0.00 0.44 11 1 -0.07 0.00 -0.36 -0.40 0.00 -0.49 -0.24 0.00 -0.44 16 17 18 A A A Frequencies -- 1248.8649 1307.3576 1394.3113 Red. masses -- 1.2778 9.4704 1.1961 Frc consts -- 1.1742 9.5369 1.3701 IR Inten -- 2.3524 0.0424 0.0031 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.02 0.42 0.00 0.00 0.06 0.00 0.00 2 6 0.00 0.00 0.00 0.28 0.00 0.00 -0.07 0.00 0.00 3 6 0.09 0.00 0.05 -0.24 0.00 -0.32 0.02 0.00 0.04 4 6 -0.09 0.00 0.05 -0.23 0.00 0.32 0.02 0.00 -0.04 5 6 0.00 0.00 -0.04 -0.14 0.00 0.25 -0.02 0.00 0.03 6 6 0.00 0.00 -0.04 -0.14 0.00 -0.25 -0.02 0.00 -0.03 7 1 0.00 0.00 -0.01 -0.43 0.00 0.00 0.34 0.00 0.00 8 1 0.35 0.00 0.44 -0.04 0.00 -0.07 -0.33 0.00 -0.49 9 1 -0.35 0.00 0.44 -0.04 0.00 0.07 -0.33 0.00 0.49 10 1 0.18 0.00 -0.38 0.08 0.00 -0.16 0.14 0.00 -0.26 11 1 -0.18 0.00 -0.38 0.08 0.00 0.16 0.14 0.00 0.26 19 20 21 A A A Frequencies -- 1469.3350 1498.6581 1613.3364 Red. masses -- 1.9825 1.7762 5.0682 Frc consts -- 2.5217 2.3504 7.7723 IR Inten -- 31.9538 8.8482 16.8885 Atom AN X Y Z X Y Z X Y Z 1 7 0.13 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 -0.09 2 6 0.08 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.17 3 6 -0.06 0.00 0.09 0.10 0.00 0.09 0.06 0.00 0.25 4 6 -0.06 0.00 -0.08 -0.10 0.00 0.09 -0.06 0.00 0.25 5 6 0.01 0.00 -0.14 -0.09 0.00 0.06 0.09 0.00 -0.30 6 6 0.01 0.00 0.14 0.09 0.00 0.06 -0.09 0.00 -0.30 7 1 -0.56 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.20 8 1 -0.29 0.00 -0.24 -0.27 0.00 -0.48 -0.27 0.00 -0.19 9 1 -0.29 0.00 0.24 0.27 0.00 -0.48 0.27 0.00 -0.19 10 1 -0.25 0.00 0.31 0.13 0.00 -0.37 -0.27 0.00 0.34 11 1 -0.25 0.00 -0.31 -0.13 0.00 -0.37 0.27 0.00 0.34 22 23 24 A A A Frequencies -- 1615.5913 3197.6337 3200.0788 Red. masses -- 5.5952 1.0872 1.0877 Frc consts -- 8.6046 6.5494 6.5627 IR Inten -- 5.3731 0.1632 13.8758 Atom AN X Y Z X Y Z X Y Z 1 7 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.41 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 3 6 0.18 0.00 0.10 -0.03 0.00 0.02 -0.04 0.00 0.03 4 6 0.18 0.00 -0.10 0.03 0.00 0.02 -0.04 0.00 -0.03 5 6 -0.22 0.00 0.08 0.03 0.00 0.02 0.02 0.00 0.01 6 6 -0.22 0.00 -0.08 -0.03 0.00 0.02 0.02 0.00 -0.01 7 1 -0.57 0.00 0.00 0.00 0.00 0.54 0.00 0.00 0.00 8 1 -0.07 0.00 -0.27 0.34 0.00 -0.22 0.53 0.00 -0.35 9 1 -0.06 0.00 0.27 -0.34 0.00 -0.22 0.53 0.00 0.34 10 1 -0.10 0.00 -0.22 -0.39 0.00 -0.21 -0.28 0.00 -0.14 11 1 -0.09 0.00 0.22 0.39 0.00 -0.21 -0.28 0.00 0.15 25 26 27 A A A Frequencies -- 3210.1429 3226.5626 3239.7491 Red. masses -- 1.0941 1.0965 1.1026 Frc consts -- 6.6430 6.7260 6.8188 IR Inten -- 15.8833 51.0012 7.2022 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 0.00 0.00 0.00 2 6 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.05 3 6 -0.04 0.00 0.03 0.02 0.00 -0.02 -0.02 0.00 0.02 4 6 0.04 0.00 0.03 0.02 0.00 0.02 0.02 0.00 0.02 5 6 0.00 0.00 -0.01 0.05 0.00 0.03 -0.05 0.00 -0.02 6 6 0.00 0.00 -0.01 0.05 0.00 -0.03 0.04 0.00 -0.02 7 1 0.00 0.00 -0.68 0.01 0.00 0.00 0.00 0.00 0.50 8 1 0.43 0.00 -0.28 -0.26 0.00 0.17 0.22 0.00 -0.15 9 1 -0.43 0.00 -0.28 -0.26 0.00 -0.17 -0.22 0.00 -0.15 10 1 0.05 0.00 0.03 -0.56 0.00 -0.30 0.48 0.00 0.26 11 1 -0.05 0.00 0.03 -0.56 0.00 0.30 -0.48 0.00 0.26 ------------------- - 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 Molecular mass: 79.04220 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 306.55876 315.68947 622.24824 X 0.00119 1.00000 0.00002 Y -0.00004 -0.00002 1.00000 Z 1.00000 -0.00119 0.00004 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28254 0.27436 0.13919 Rotational constants (GHZ): 5.88710 5.71682 2.90036 Zero-point vibrational energy 234354.7 (Joules/Mol) 56.01211 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 558.68 615.70 885.30 962.68 1058.72 (Kelvin) 1120.48 1323.38 1389.95 1422.70 1464.41 1498.74 1508.18 1549.71 1568.60 1718.46 1796.84 1880.99 2006.10 2114.04 2156.23 2321.23 2324.47 4600.68 4604.19 4618.67 4642.30 4661.27 Zero-point correction= 0.089261 (Hartree/Particle) Thermal correction to Energy= 0.093505 Thermal correction to Enthalpy= 0.094449 Thermal correction to Gibbs Free Energy= 0.061844 Sum of electronic and zero-point Energies= -248.150154 Sum of electronic and thermal Energies= -248.145911 Sum of electronic and thermal Enthalpies= -248.144966 Sum of electronic and thermal Free Energies= -248.177571 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 58.675 15.986 68.623 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.017 Rotational 0.889 2.981 25.602 Vibrational 56.898 10.024 4.004 Vibration 1 0.756 1.495 1.007 Vibration 2 0.789 1.409 0.865 Vibration 3 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.357852D-28 -28.446296 -65.500017 Total V=0 0.408148D+13 12.610818 29.037480 Vib (Bot) 0.147484D-40 -40.831255 -94.017439 Vib (Bot) 1 0.462913D+00 -0.334500 -0.770216 Vib (Bot) 2 0.407821D+00 -0.389530 -0.896926 Vib (Bot) 3 0.238843D+00 -0.621887 -1.431947 Vib (V=0) 0.168213D+01 0.225859 0.520059 Vib (V=0) 1 0.118139D+01 0.072392 0.166689 Vib (V=0) 2 0.114523D+01 0.058892 0.135603 Vib (V=0) 3 0.105412D+01 0.022889 0.052704 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276213D+08 7.441244 17.134097 Rotational 0.878446D+05 4.943715 11.383325 pyrZM IR Spectrum 33333 11 11 1 1 1 1 11111 22221 66 44 3 3 2 1 00000999 7 7 6 6 43 42109 11 96 9 0 4 9 97441862 7 3 6 1 28 07008 63 99 4 7 9 4 07828960 9 6 9 5 88 XXXXX XX XX X X XX X XX X X X X X XXXX X XX X X X XXX X X X X XX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000061 0.000000002 -0.000000080 2 6 0.000000014 0.000000002 -0.000000016 3 6 0.000000022 -0.000000002 -0.000000046 4 6 -0.000000129 -0.000000001 -0.000000088 5 6 0.000000010 0.000000000 0.000000055 6 6 -0.000000014 0.000000000 0.000000189 7 1 0.000000029 -0.000000002 0.000000001 8 1 -0.000000008 0.000000001 -0.000000029 9 1 -0.000000012 0.000000001 0.000000023 10 1 0.000000019 -0.000000001 -0.000000031 11 1 0.000000007 -0.000000001 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000189 RMS 0.000000050 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.640919D+00 2 -0.106851D-04 0.993705D-01 3 -0.321372D-03 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0.000000D+00 -0.296662D-01 -0.674324D-01 0.655863D-05 19 -0.776689D-03 0.000000D+00 0.185242D-05 -0.587191D-01 0.000000D+00 20 0.000000D+00 -0.408086D-02 0.000000D+00 0.000000D+00 -0.428031D-01 21 0.182890D-05 0.000000D+00 0.768871D-03 -0.343743D-03 0.135796D-04 22 -0.308822D-01 0.000000D+00 0.919513D-02 0.115417D-02 0.000000D+00 23 0.153278D-05 -0.398834D-02 0.000000D+00 0.000000D+00 0.699147D-02 24 -0.224344D-01 0.000000D+00 0.112208D-01 -0.158537D-02 0.000000D+00 25 -0.308505D-01 0.000000D+00 -0.909480D-02 0.116115D-02 0.000000D+00 26 0.000000D+00 -0.398832D-02 0.000000D+00 0.000000D+00 0.699146D-02 27 0.225347D-01 -0.112253D-05 0.111890D-01 0.157043D-02 0.000000D+00 28 0.188844D-02 0.000000D+00 0.408475D-03 -0.157281D-01 0.113711D-05 29 0.000000D+00 0.819433D-02 0.000000D+00 0.000000D+00 0.385062D-02 30 -0.348364D-03 0.000000D+00 -0.611293D-02 0.180285D-01 0.000000D+00 31 0.188826D-02 0.000000D+00 -0.427547D-03 -0.157308D-01 0.000000D+00 32 0.000000D+00 0.819435D-02 0.000000D+00 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.,0.00050427,0.00000001,-0.00001093,0.02677339,0.02253468,-0.00000112, 0.01118905,0.00157043,0.00000051,-0.00511160,0.00487244,0.00000037,0.0 0015548,-0.13785995,0.00000752,-0.14960996,0.00117220,-0.00000004,-0.0 0030289,-0.02724226,0.00000130,-0.01003382,-0.00129569,0.00000004,-0.0 0069638,0.00052481,0.,0.00040929,0.13520483,-0.00000833,0.15353567,0.0 0188844,0.00000011,0.00040848,-0.01572811,0.00000114,-0.01682663,0.002 03553,-0.00000028,0.00618101,0.00066771,-0.00000006,0.00098147,-0.2836 4529,0.00001024,-0.12153539,-0.00244756,0.00000005,0.00357921,0.000732 55,-0.00000013,0.00065013,0.00065573,-0.00000005,-0.00063586,-0.000061 09,-0.00000003,-0.00011660,0.29672932,0.00000014,0.00819433,0.00000063 ,-0.00000042,0.00385062,0.00000004,0.00000140,0.00176150,0.00000024,-0 .00000012,-0.00038656,0.00000001,0.00001022,-0.03986196,0.00000613,0.0 0000004,0.00826834,0.00000034,-0.00000007,-0.00417967,-0.00000024,-0.0 0000012,-0.00307086,-0.00000014,-0.00000002,-0.00192841,-0.00000009,-0 .00001103,0.02708591,-0.00034836,0.00000065,-0.00611293,0.01802846,-0. 00000065,0.01046044,-0.03150667,0.00000098,-0.00628401,0.00232593,-0.0 0000001,-0.00113284,-0.12104574,0.00000612,-0.12345542,0.00383048,0.00 000034,-0.00102742,-0.00048693,-0.00000022,0.00097569,0.00097720,-0.00 000017,0.00033536,-0.00027377,-0.00000009,0.00012902,0.12790535,-0.000 00693,0.12572635,0.00188826,0.00000014,-0.00042755,-0.01573077,-0.0000 0037,0.01688907,0.00065984,0.00000002,-0.00098570,0.00209583,0.0000002 7,-0.00620113,-0.00246525,0.00000037,-0.00357580,-0.28306649,-0.000000 63,0.12191620,0.00073216,-0.00000007,-0.00064955,-0.00006016,-0.000000 04,0.00011705,0.00065492,-0.00000010,0.00063510,-0.00082723,0.,0.00059 405,0.29611890,0.00000011,0.00819435,0.00000065,0.00000119,0.00385060, -0.00000063,0.00000008,-0.00038656,0.00000005,-0.00000141,0.00176153,0 .00000048,0.00000038,0.00826833,0.00000048,-0.00000061,-0.03986212,0.0 0000134,-0.00000012,-0.00417965,-0.00000022,-0.00000005,-0.00192841,-0 .00000009,-0.00000003,-0.00307086,-0.00000016,0.00000005,0.00026675,-0 .00000002,0.00000040,0.02708604,0.00032929,0.00000063,-0.00611278,-0.0 1796604,0.00000006,0.01046311,-0.00233015,0.00000008,-0.00112493,0.031 48667,-0.00000026,-0.00634422,-0.00382707,0.00000049,-0.00100974,0.121 42646,0.00000135,-0.12403482,0.00048751,-0.00000024,0.00097609,0.00027 422,-0.00000010,0.00012809,-0.00097797,-0.00000013,0.00033613,-0.00059 116,0.,0.00038575,-0.12831175,-0.00000189,0.12633731\\-0.00000006,0.,0 .00000008,-0.00000001,0.,0.00000002,-0.00000002,0.,0.00000005,0.000000 13,0.,0.00000009,0.,0.,-0.00000005,0.00000001,0.,-0.00000019,-0.000000 03,0.,0.,0.,0.,0.00000003,0.00000001,0.,-0.00000002,-0.00000002,0.,0.0 0000003,0.,0.,-0.00000002\\\@ YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Leave Link 9999 at Tue Jul 29 00:34:44 2008, MaxMem= 1009254400 cpu: 0.5 Job cpu time: 0 days 0 hours 11 minutes 43.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Tue Jul 29 00:34:44 2008. (Enter /share/apps//g03/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/LANL2DZ Freq ----------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/9=2000,15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,70=2,71=2,74=-5,75=5/1,2,3; 4/5=1,7=1,69=2/1; 5/5=2,32=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/22=-1,28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/38=1120,46=1/6(3); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; 3/5=6,6=3,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5,75=5/1,2,3; 4/5=5,7=1,16=3,69=2/1; 5/5=2,32=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=101,13=10,31=1/2; 6/7=2,8=2,9=2,10=2,22=-1,28=1/1; 7/7=1,10=1,30=1/16; 1/38=1120,46=1/6(-8); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; Leave Link 1 at Tue Jul 29 00:34:46 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l101.exe) ----- pyrZM ----- Redundant internal coordinates taken from checkpoint file: pyrZM.chk Charge = 0 Multiplicity = 1 N,0,-0.00272859,0.0000162762,0.0013061354 C,0,0.0006405163,-0.0001099214,2.8283930362 C,0,1.1606486766,-0.0000379647,0.701802865 C,0,-1.1644328996,0.0000078761,0.7045739188 C,0,1.2115182368,-0.0001017849,2.1096458479 C,0,-1.2119467214,-0.0000539985,2.1125339035 H,0,0.0019357726,-0.000158415,3.9154774626 H,0,2.0726410368,-0.0000295867,0.1096919592 H,0,-2.0778337004,0.0000522374,0.1146380047 H,0,2.1701490191,-0.0001435158,2.6205931728 H,0,-2.169357209,-0.0000579548,2.6257641821 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 14 12 12 12 12 12 1 1 1 1 AtmWgt= 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 2 0 0 0 0 0 1 1 1 1 AtZEff= -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 Atom 11 IAtWgt= 1 AtmWgt= 1.0078250 NucSpn= 1 AtZEff= -1.0000000 NQMom= 0.0000000 NMagM= 2.7928460 Leave Link 101 at Tue Jul 29 00:34:55 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.358 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.358 calculate D2E/DX2 analytically ! ! R3 R(2,5) 1.4081 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.4081 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.4088 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0873 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4088 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0873 calculate D2E/DX2 analytically ! ! R10 R(5,10) 1.0863 calculate D2E/DX2 analytically ! ! R11 R(6,11) 1.0863 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 117.7572 calculate D2E/DX2 analytically ! ! A2 A(5,2,6) 118.7519 calculate D2E/DX2 analytically ! ! A3 A(5,2,7) 120.6241 calculate D2E/DX2 analytically ! ! A4 A(6,2,7) 120.624 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 123.1225 calculate D2E/DX2 analytically ! ! A6 A(1,3,8) 115.9532 calculate D2E/DX2 analytically ! ! A7 A(5,3,8) 120.9243 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 123.1225 calculate D2E/DX2 analytically ! ! A9 A(1,4,9) 115.9532 calculate D2E/DX2 analytically ! ! A10 A(6,4,9) 120.9243 calculate D2E/DX2 analytically ! ! A11 A(2,5,3) 118.623 calculate D2E/DX2 analytically ! ! A12 A(2,5,10) 121.2502 calculate D2E/DX2 analytically ! ! A13 A(3,5,10) 120.1268 calculate D2E/DX2 analytically ! ! A14 A(2,6,4) 118.623 calculate D2E/DX2 analytically ! ! A15 A(2,6,11) 121.2502 calculate D2E/DX2 analytically ! ! A16 A(4,6,11) 120.1268 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,8) 180.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,9) 180.0 calculate D2E/DX2 analytically ! ! D5 D(6,2,5,3) 0.0 calculate D2E/DX2 analytically ! ! D6 D(6,2,5,10) 180.0 calculate D2E/DX2 analytically ! ! D7 D(7,2,5,3) -180.0 calculate D2E/DX2 analytically ! ! D8 D(7,2,5,10) 0.0 calculate D2E/DX2 analytically ! ! D9 D(5,2,6,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(5,2,6,11) -180.0 calculate D2E/DX2 analytically ! ! D11 D(7,2,6,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(7,2,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,2) 0.0 calculate D2E/DX2 analytically ! ! D14 D(1,3,5,10) -180.0 calculate D2E/DX2 analytically ! ! D15 D(8,3,5,2) 180.0 calculate D2E/DX2 analytically ! ! D16 D(8,3,5,10) 0.0 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,2) 0.0 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,11) 180.0 calculate D2E/DX2 analytically ! ! D19 D(9,4,6,2) 180.0 calculate D2E/DX2 analytically ! ! D20 D(9,4,6,11) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 Leave Link 103 at Tue Jul 29 00:35:06 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l106.exe) 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. Leave Link 106 at Tue Jul 29 00:35:17 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.002729 0.000016 0.001306 2 6 0 0.000641 -0.000110 2.828393 3 6 0 1.160649 -0.000038 0.701803 4 6 0 -1.164433 0.000008 0.704574 5 6 0 1.211518 -0.000102 2.109646 6 6 0 -1.211947 -0.000054 2.112534 7 1 0 0.001936 -0.000158 3.915477 8 1 0 2.072641 -0.000030 0.109692 9 1 0 -2.077834 0.000052 0.114638 10 1 0 2.170149 -0.000144 2.620593 11 1 0 -2.169357 -0.000058 2.625764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 2.827089 0.000000 3 C 1.357992 2.422396 0.000000 4 C 1.357992 2.422396 2.325083 0.000000 5 C 2.433001 1.408127 1.408762 2.760321 0.000000 6 C 2.433000 1.408127 2.760321 1.408761 2.423467 7 H 3.914174 1.087085 3.416185 3.416185 2.173504 8 H 2.078198 3.418263 1.087348 3.291281 2.177464 9 H 2.078198 3.418263 3.291281 1.087348 3.847063 10 H 3.403243 2.179438 2.168144 3.845851 1.086297 11 H 3.403243 2.179438 3.845851 2.168143 3.420043 6 7 8 9 10 6 C 0.000000 7 H 2.173503 0.000000 8 H 3.847063 4.332646 0.000000 9 H 2.177464 4.332646 4.150478 0.000000 10 H 3.420043 2.525445 2.512794 4.932055 0.000000 11 H 1.086297 2.525445 4.932055 2.512794 4.339509 11 11 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5N Framework group C1[X(C5H5N)] Deg. of freedom 27 Full point group C1 Rotational constants (GHZ): 5.8870971 5.7168242 2.9003557 Leave Link 202 at Tue Jul 29 00:35:28 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8814094081 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 00:35:39 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0. NRdTot= 902 NPtTot= 241216 NUsed= 247575 NTot= 247607 NSgBfM= 64 64 64 64. Leave Link 302 at Tue Jul 29 00:35:50 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 00:36:01 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l401.exe) Initial guess read from the checkpoint file: pyrZM.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Jul 29 00:36:12 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 247574 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 4131197. IEnd= 279712 IEndB= 279712 NGot=1009254400 MDV=1006831235 LenX=1006831235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239415389292 DIIS: error= 8.11D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239415389292 IErMin= 1 ErrMin= 8.11D-09 ErrMax= 8.11D-09 EMaxC= 1.00D-01 BMatC= 2.64D-15 BMatP= 2.64D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.53D-09 MaxDP=5.15D-08 OVMax= 7.19D-08 SCF Done: E(RB+HF-LYP) = -248.239415389 A.U. after 1 cycles Convg = 0.2532D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466912477941D+02 PE=-9.836317187716D+02 EE= 2.848196461800D+02 Leave Link 502 at Tue Jul 29 00:36:25 2008, MaxMem= 1009254400 cpu: 7.3 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Tue Jul 29 00:36:36 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 11. Will process 12 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Tue Jul 29 00:36:47 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jul 29 00:36:57 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 11. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254310. G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=1. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=1. Leave Link 1110 at Tue Jul 29 00:37:47 2008, MaxMem= 1009254400 cpu: 156.5 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 1009254299 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 2968263. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 36 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 16 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.89D-15 Conv= 1.00D-12. Inverted reduced A of dimension 185 with in-core refinement. Isotropic polarizability for W= 0.000000 50.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jul 29 00:38:33 2008, MaxMem= 1009254400 cpu: 132.9 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33829 -10.23615 -10.23614 -10.22467 -10.21580 Alpha occ. eigenvalues -- -10.21578 -0.95219 -0.81307 -0.77168 -0.63803 Alpha occ. eigenvalues -- -0.63629 -0.53602 -0.48699 -0.48101 -0.44158 Alpha occ. eigenvalues -- -0.41216 -0.40106 -0.37452 -0.29404 -0.27347 Alpha occ. eigenvalues -- -0.25065 Alpha virt. eigenvalues -- -0.03704 -0.02600 0.11969 0.13655 0.14364 Alpha virt. eigenvalues -- 0.14801 0.17342 0.17601 0.21018 0.23344 Alpha virt. eigenvalues -- 0.26756 0.26804 0.28952 0.31172 0.34555 Alpha virt. eigenvalues -- 0.35213 0.36088 0.37817 0.40565 0.41501 Alpha virt. eigenvalues -- 0.43796 0.43812 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3S -0.00012 0.00000 0.05209 -0.00080 0.00000 49 4PX 0.00385 0.00000 0.00011 0.00557 0.00000 50 4PY 0.00000 0.05471 0.00000 0.00000 0.02864 51 4PZ 0.00025 0.00000 0.14774 0.00100 0.00000 52 5PX -0.01500 0.00000 0.00041 -0.03316 0.00000 53 5PY 0.00000 0.03250 0.00000 0.00000 0.02423 54 5PZ 0.00065 0.00000 -0.00270 0.00001 0.00000 55 7 H 1S 0.00000 0.00000 0.00001 -0.00011 0.00000 56 2S -0.00001 0.00000 0.00089 -0.00044 0.00000 57 8 H 1S 0.00001 0.00000 0.00000 0.00111 0.00000 58 2S 0.00136 0.00000 0.00015 0.00328 0.00000 59 9 H 1S 0.09274 0.00000 0.03967 0.02808 0.00000 60 2S 0.04709 0.00000 0.02737 0.02158 0.00000 61 10 H 1S 0.00000 0.00000 0.00000 -0.00016 0.00000 62 2S 0.00016 0.00000 -0.00002 0.00041 0.00000 63 11 H 1S -0.00038 0.00000 -0.00113 -0.00295 0.00000 64 2S 0.00000 0.00000 -0.00956 0.00103 0.00000 36 37 38 39 40 36 5PZ 0.08840 37 5 C 1S 0.00029 2.07849 38 2S -0.00328 -0.03748 0.37527 39 3S -0.01218 -0.03201 0.22823 0.30589 40 4PX -0.00001 0.00000 0.00000 0.00000 0.57910 41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4PZ -0.00098 0.00000 0.00000 0.00000 0.00000 43 5PX -0.00331 0.00000 0.00000 0.00000 0.03386 44 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 5PZ 0.00098 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00062 0.00000 0.00000 0.00006 0.00002 47 2S 0.00045 0.00000 -0.00009 -0.00094 -0.00121 48 3S -0.03713 0.00006 -0.00094 0.00849 -0.00753 49 4PX -0.00048 0.00002 -0.00121 -0.00754 -0.00504 50 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 4PZ 0.00285 0.00000 0.00000 0.00000 0.00000 52 5PX 0.00077 0.00031 -0.00294 -0.01094 -0.00015 53 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 5PZ 0.00440 0.00000 0.00001 0.00004 0.00003 55 7 H 1S 0.00039 0.00000 -0.00021 -0.00191 -0.00040 56 2S 0.00157 0.00013 -0.00171 -0.00430 -0.00541 57 8 H 1S 0.00004 0.00000 -0.00024 -0.00497 -0.00033 58 2S -0.00039 0.00021 -0.00299 -0.02093 -0.00174 59 9 H 1S 0.00257 0.00000 0.00000 0.00000 0.00000 60 2S -0.00764 0.00000 -0.00001 -0.00039 0.00002 61 10 H 1S 0.00007 -0.00229 0.03914 0.02787 0.10229 62 2S 0.00059 0.00009 0.00215 -0.03091 0.06666 63 11 H 1S 0.00239 0.00000 0.00000 0.00007 0.00001 64 2S 0.01369 0.00000 0.00010 0.00055 0.00089 41 42 43 44 45 41 4PY 0.49215 42 4PZ 0.00000 0.57125 43 5PX 0.00000 0.00000 0.05931 44 5PY 0.09980 0.00000 0.00000 0.07203 45 5PZ 0.00000 -0.00048 0.00000 0.00000 0.05082 46 6 C 1S 0.00000 0.00000 0.00030 0.00000 0.00000 47 2S 0.00000 0.00000 -0.00291 0.00000 -0.00001 48 3S 0.00000 0.00000 -0.01085 0.00000 -0.00004 49 4PX 0.00000 0.00000 -0.00007 0.00000 -0.00003 50 4PY -0.00031 0.00000 0.00000 -0.00271 0.00000 51 4PZ 0.00000 0.00027 -0.00002 0.00000 0.00486 52 5PX 0.00000 0.00002 -0.01023 0.00000 0.00000 53 5PY -0.00271 0.00000 0.00000 -0.00581 0.00000 54 5PZ 0.00000 0.00483 0.00000 0.00000 0.00215 55 7 H 1S 0.00000 -0.00127 0.00242 0.00000 -0.00264 56 2S 0.00000 -0.01162 0.00186 0.00000 0.00010 57 8 H 1S 0.00000 -0.00158 -0.00385 0.00000 0.00122 58 2S 0.00000 -0.01689 -0.00582 0.00000 -0.00324 59 9 H 1S 0.00000 0.00000 -0.00018 0.00000 -0.00012 60 2S 0.00000 -0.00004 -0.00015 0.00000 -0.00123 61 10 H 1S 0.00000 0.02962 0.02725 0.00000 0.00558 62 2S 0.00000 0.01701 0.01176 0.00000 0.00217 63 11 H 1S 0.00000 0.00000 0.00053 0.00000 0.00018 64 2S 0.00000 0.00008 0.00148 0.00000 0.00102 46 47 48 49 50 46 6 C 1S 2.07849 47 2S -0.03748 0.37527 48 3S -0.03201 0.22823 0.30589 49 4PX 0.00000 0.00000 0.00000 0.57905 50 4PY 0.00000 0.00000 0.00000 0.00000 0.49215 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PX 0.00000 0.00000 0.00000 0.03374 0.00000 53 5PY 0.00000 0.00000 0.00000 0.00000 0.09980 54 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.00000 -0.00021 -0.00191 -0.00040 0.00000 56 2S 0.00013 -0.00171 -0.00430 -0.00544 0.00000 57 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 -0.00001 -0.00039 0.00002 0.00000 59 9 H 1S 0.00000 -0.00024 -0.00497 -0.00034 0.00000 60 2S 0.00021 -0.00299 -0.02093 -0.00177 0.00000 61 10 H 1S 0.00000 0.00000 0.00007 0.00001 0.00000 62 2S 0.00000 0.00010 0.00055 0.00089 0.00000 63 11 H 1S -0.00229 0.03914 0.02787 0.10202 0.00000 64 2S 0.00009 0.00215 -0.03091 0.06649 0.00000 51 52 53 54 55 51 4PZ 0.57130 52 5PX 0.00000 0.05932 53 5PY 0.00000 0.00000 0.07203 54 5PZ -0.00036 0.00000 0.00000 0.05081 55 7 H 1S -0.00126 0.00242 0.00000 -0.00264 0.21101 56 2S -0.01158 0.00187 0.00000 0.00009 0.08597 57 8 H 1S 0.00000 -0.00018 0.00000 -0.00012 0.00000 58 2S -0.00004 -0.00015 0.00000 -0.00124 0.00000 59 9 H 1S -0.00158 -0.00387 0.00000 0.00124 0.00000 60 2S -0.01686 -0.00586 0.00000 -0.00320 0.00000 61 10 H 1S 0.00000 0.00054 0.00000 0.00017 -0.00001 62 2S 0.00008 0.00150 0.00000 0.00100 -0.00030 63 11 H 1S 0.02988 0.02719 0.00000 0.00564 -0.00001 64 2S 0.01717 0.01173 0.00000 0.00220 -0.00030 56 57 58 59 60 56 2S 0.10559 57 8 H 1S 0.00000 0.21276 58 2S -0.00008 0.08929 0.11666 59 9 H 1S 0.00000 0.00000 0.00000 0.21276 60 2S -0.00008 0.00000 0.00004 0.08929 0.11666 61 10 H 1S -0.00029 -0.00001 -0.00001 0.00000 0.00000 62 2S -0.00112 0.00020 0.00339 0.00000 0.00001 63 11 H 1S -0.00029 0.00000 0.00000 -0.00001 -0.00001 64 2S -0.00112 0.00000 0.00001 0.00020 0.00339 61 62 63 64 61 10 H 1S 0.21019 62 2S 0.08536 0.10826 63 11 H 1S 0.00000 0.00000 0.21019 64 2S 0.00000 -0.00007 0.08536 0.10826 Gross orbital populations: 1 1 1 N 1S 1.99870 2 2S 0.88283 3 3S 0.72886 4 4PX 0.93621 5 4PY 0.80317 6 4PZ 1.19477 7 5PX -0.12506 8 5PY 0.29758 9 5PZ 0.30835 10 2 C 1S 1.99815 11 2S 0.75484 12 3S 0.48088 13 4PX 0.92445 14 4PY 0.72206 15 4PZ 0.95374 16 5PX -0.04846 17 5PY 0.23905 18 5PZ 0.14415 19 3 C 1S 1.99810 20 2S 0.75965 21 3S 0.48380 22 4PX 0.91584 23 4PY 0.73701 24 4PZ 0.92802 25 5PX 0.11341 26 5PY 0.22776 27 5PZ 0.13842 28 4 C 1S 1.99810 29 2S 0.75965 30 3S 0.48380 31 4PX 0.91607 32 4PY 0.73701 33 4PZ 0.92779 34 5PX 0.11351 35 5PY 0.22776 36 5PZ 0.13832 37 5 C 1S 1.99815 38 2S 0.74987 39 3S 0.49182 40 4PX 0.94331 41 4PY 0.74896 42 4PZ 0.92604 43 5PX 0.09417 44 5PY 0.25534 45 5PZ -0.02756 46 6 C 1S 1.99815 47 2S 0.74987 48 3S 0.49181 49 4PX 0.94324 50 4PY 0.74896 51 4PZ 0.92610 52 5PX 0.09369 53 5PY 0.25534 54 5PZ -0.02708 55 7 H 1S 0.52206 56 2S 0.24458 57 8 H 1S 0.52349 58 2S 0.24066 59 9 H 1S 0.52349 60 2S 0.24066 61 10 H 1S 0.52078 62 2S 0.25251 63 11 H 1S 0.52078 64 2S 0.25251 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164396 -0.036459 0.522501 0.522502 -0.044056 -0.044056 2 C -0.036459 5.029596 -0.097960 -0.097960 0.533221 0.533221 3 C 0.522501 -0.097960 5.408103 -0.228911 0.400524 -0.040076 4 C 0.522502 -0.097960 -0.228911 5.408103 -0.040076 0.400524 5 C -0.044056 0.533221 0.400524 -0.040076 5.168152 -0.052748 6 C -0.044056 0.533221 -0.040076 0.400524 -0.052748 5.168151 7 H -0.000299 0.324422 0.003745 0.003745 -0.024954 -0.024954 8 H -0.033018 0.004764 0.335328 0.008797 -0.061145 -0.002110 9 H -0.033018 0.004764 0.008797 0.335328 -0.002110 -0.061145 10 H 0.003454 -0.014379 -0.011762 0.001725 0.298391 0.004897 11 H 0.003454 -0.014379 0.001725 -0.011762 0.004897 0.298391 7 8 9 10 11 1 N -0.000299 -0.033018 -0.033018 0.003454 0.003454 2 C 0.324422 0.004764 0.004764 -0.014379 -0.014379 3 C 0.003745 0.335328 0.008797 -0.011762 0.001725 4 C 0.003745 0.008797 0.335328 0.001725 -0.011762 5 C -0.024954 -0.061145 -0.002110 0.298391 0.004897 6 C -0.024954 -0.002110 -0.061145 0.004897 0.298391 7 H 0.488545 -0.000082 -0.000082 -0.001722 -0.001722 8 H -0.000082 0.507992 0.000041 0.003575 0.000006 9 H -0.000082 0.000041 0.507992 0.000006 0.003575 10 H -0.001722 0.003575 0.000006 0.489183 -0.000077 11 H -0.001722 0.000006 0.003575 -0.000077 0.489183 Mulliken atomic charges: 1 1 N -0.025404 2 C -0.168851 3 C -0.302015 4 C -0.302016 5 C -0.180095 6 C -0.180095 7 H 0.233358 8 H 0.235852 9 H 0.235852 10 H 0.226707 11 H 0.226707 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025404 2 C 0.064507 3 C -0.066164 4 C -0.066164 5 C 0.046612 6 C 0.046612 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.337489 2 C 0.058789 3 C 0.138174 4 C 0.138176 5 C -0.105475 6 C -0.105475 7 H 0.046448 8 H 0.033728 9 H 0.033728 10 H 0.049698 11 H 0.049698 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.337489 2 C 0.105237 3 C 0.171902 4 C 0.171904 5 C -0.055777 6 C -0.055777 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 743.9682 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0032 Y= -0.0001 Z= 2.6784 Tot= 2.6784 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4118 YY= -38.1991 ZZ= -29.1384 XY= -0.0002 XZ= -0.0082 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5046 YY= -6.2826 ZZ= 2.7780 XY= -0.0002 XZ= -0.0082 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0803 YYY= 0.0056 ZZZ= -122.4425 XYY= 0.0375 XXY= 0.0014 XXZ= -42.6362 XZZ= 0.0353 YZZ= 0.0000 YYZ= -56.0293 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4329 YYYY= -42.0079 ZZZZ= -597.6334 XXXY= 0.0013 XXXZ= 0.1345 YYYX= 0.0027 YYYZ= 0.0141 ZZZX= 0.1281 ZZZY= 0.0059 XXYY= -59.4180 XXZZ= -141.5386 YYZZ= -139.8917 XXYZ= 0.0030 YYXZ= 0.0571 ZZXY= 0.0000 N-N= 2.038814094081D+02 E-N=-9.836317187318D+02 KE= 2.466912477941D+02 Orbital energies and kinetic energies (alpha): 1 2 17 O -0.40106 1.06700 18 O -0.37452 1.41873 19 O -0.29404 1.27755 20 O -0.27347 1.14228 21 O -0.25065 1.85935 22 V -0.03704 1.53687 23 V -0.02600 1.36441 24 V 0.11969 1.70728 25 V 0.13655 1.19374 26 V 0.14364 1.19687 Total kinetic energy from orbitals= 2.466912477941D+02 Exact polarizability: 67.189 -0.001 23.023 -0.006 -0.002 62.094 Approx polarizability: 110.512 -0.002 29.068 -0.005 -0.003 106.621 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 00:38:44 2008, MaxMem= 1009254400 cpu: 1.2 (Enter /share/apps//g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 6064. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 Leave Link 701 at Tue Jul 29 00:38:55 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 00:39:06 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Jul 29 00:40:15 2008, MaxMem= 1009254400 cpu: 233.0 (Enter /share/apps//g03/l716.exe) Dipole = 1.25633483D-03-4.70307187D-05 1.05375894D+00 Polarizability= 6.71891984D+01-8.72932090D-04 2.30234568D+01 -6.07150267D-03-1.74302266D-03 6.20935134D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000085 0.000000002 -0.000000055 2 6 0.000000042 0.000000002 -0.000000006 3 6 0.000000012 -0.000000002 -0.000000045 4 6 -0.000000131 -0.000000001 -0.000000118 5 6 0.000000017 0.000000000 0.000000016 6 6 -0.000000025 0.000000000 0.000000194 7 1 0.000000025 -0.000000002 0.000000007 8 1 -0.000000021 0.000000001 -0.000000020 9 1 -0.000000013 0.000000001 0.000000026 10 1 0.000000015 -0.000000001 -0.000000029 11 1 -0.000000005 -0.000000001 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000194 RMS 0.000000052 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.640919D+00 2 -0.106852D-04 0.993705D-01 3 -0.321402D-03 -0.121093D-04 0.371057D+00 4 -0.800502D-01 0.136321D-05 0.100183D-03 0.667210D+00 5 0.136115D-05 -0.109438D-01 0.000000D+00 -0.102641D-04 0.148904D+00 6 0.100437D-03 0.000000D+00 0.407749D-02 0.109445D-03 -0.272255D-04 7 -0.278166D+00 0.813470D-05 -0.909200D-01 0.402431D-01 -0.214130D-05 8 0.764141D-05 -0.712168D-01 0.590529D-05 -0.390298D-05 0.101878D-01 9 -0.797445D-01 0.567721D-05 -0.163329D+00 0.741369D-01 0.000000D+00 10 -0.277757D+00 0.000000D+00 0.911918D-01 0.399830D-01 0.000000D+00 11 0.000000D+00 -0.712167D-01 0.232628D-05 0.272791D-05 0.101876D-01 12 0.800168D-01 0.254276D-05 -0.163735D+00 -0.742982D-01 0.314660D-05 13 0.267390D-01 0.166523D-05 -0.381489D-01 -0.289532D+00 -0.120877D-05 14 0.405530D-05 0.248378D-01 0.316807D-05 0.134021D-05 -0.686082D-01 15 -0.918621D-01 0.423607D-05 -0.293563D-01 0.676803D-01 0.390009D-05 16 0.270481D-01 -0.173975D-05 0.380152D-01 -0.289991D+00 0.995179D-05 17 -0.413292D-05 0.248379D-01 0.167959D-05 0.740399D-05 -0.686082D-01 18 0.917277D-01 0.000000D+00 -0.296662D-01 -0.674324D-01 0.655882D-05 19 -0.776688D-03 0.000000D+00 0.185206D-05 -0.587191D-01 0.000000D+00 20 0.000000D+00 -0.408086D-02 0.000000D+00 0.000000D+00 -0.428031D-01 21 0.182989D-05 0.000000D+00 0.768871D-03 -0.343744D-03 0.135794D-04 22 -0.308822D-01 0.000000D+00 0.919514D-02 0.115417D-02 0.000000D+00 23 0.153263D-05 -0.398834D-02 0.000000D+00 0.000000D+00 0.699148D-02 24 -0.224344D-01 0.000000D+00 0.112208D-01 -0.158537D-02 0.000000D+00 25 -0.308505D-01 0.000000D+00 -0.909480D-02 0.116115D-02 0.000000D+00 26 0.000000D+00 -0.398832D-02 0.000000D+00 0.000000D+00 0.699146D-02 27 0.225347D-01 -0.112243D-05 0.111890D-01 0.157043D-02 0.000000D+00 28 0.188844D-02 0.000000D+00 0.408475D-03 -0.157281D-01 0.113719D-05 29 0.000000D+00 0.819433D-02 0.000000D+00 0.000000D+00 0.385062D-02 30 -0.348364D-03 0.000000D+00 -0.611293D-02 0.180285D-01 0.000000D+00 31 0.188826D-02 0.000000D+00 -0.427547D-03 -0.157308D-01 0.000000D+00 32 0.000000D+00 0.819435D-02 0.000000D+00 0.119078D-05 0.385060D-02 33 0.329285D-03 0.000000D+00 -0.611278D-02 -0.179660D-01 0.000000D+00 6 7 8 9 10 6 0.758840D+00 7 0.347713D-01 0.729956D+00 8 0.100250D-05 -0.828896D-05 0.162263D+00 9 -0.276408D-01 -0.655175D-01 -0.216639D-04 0.676977D+00 10 -0.349337D-01 -0.899551D-01 0.266595D-05 -0.173249D-01 0.730264D+00 11 0.236898D-05 0.109644D-05 0.570261D-02 -0.179573D-05 -0.141541D-04 12 -0.273794D-01 0.176667D-01 -0.248490D-05 0.535438D-01 0.653931D-01 13 0.124948D+00 -0.133564D+00 0.254027D-05 -0.308815D-01 -0.174079D-01 14 0.276837D-05 0.000000D+00 -0.746829D-01 0.118940D-04 -0.166031D-05 15 -0.185944D+00 0.324703D-01 0.106367D-04 -0.327466D+00 0.401589D-01 16 -0.124699D+00 -0.175631D-01 0.122862D-05 -0.246384D-01 -0.133565D+00 17 0.769262D-05 0.192452D-05 -0.108330D-01 0.249115D-05 0.263482D-05 18 -0.185486D+00 -0.402499D-01 0.279710D-05 -0.557624D-01 -0.329331D-01 19 -0.343707D-03 -0.476650D-02 0.000000D+00 0.228852D-02 -0.477820D-02 20 0.135742D-04 0.000000D+00 0.858717D-02 0.000000D+00 0.000000D+00 21 -0.347175D+00 0.265068D-02 0.000000D+00 0.119011D-02 -0.263649D-02 22 -0.135484D-02 -0.247255D+00 -0.194583D-05 0.134579D+00 -0.164179D-02 23 0.000000D+00 -0.210164D-05 -0.420261D-01 0.216652D-05 0.000000D+00 24 -0.510469D-02 0.138093D+00 0.209811D-05 -0.150259D+00 -0.486823D-02 25 0.133996D-02 -0.162570D-02 0.000000D+00 0.190672D-02 -0.247905D+00 26 0.000000D+00 0.000000D+00 0.106436D-01 0.000000D+00 0.102199D-04 27 -0.511159D-02 0.487244D-02 0.000000D+00 0.155481D-03 -0.137860D+00 28 -0.168266D-01 0.203553D-02 0.000000D+00 0.618101D-02 0.667708D-03 29 0.000000D+00 0.140088D-05 0.176151D-02 0.000000D+00 0.000000D+00 30 0.104604D-01 -0.315067D-01 0.000000D+00 -0.628401D-02 0.232593D-02 31 0.168891D-01 0.659837D-03 0.000000D+00 -0.985698D-03 0.209583D-02 32 0.000000D+00 0.000000D+00 -0.386556D-03 0.000000D+00 -0.141185D-05 33 0.104631D-01 -0.233015D-02 0.000000D+00 -0.112493D-02 0.314867D-01 11 12 13 14 15 11 0.162263D+00 12 -0.242411D-04 0.676662D+00 13 0.000000D+00 0.245460D-01 0.744400D+00 14 -0.108329D-01 0.152643D-05 -0.135904D-04 0.141645D+00 15 0.121838D-05 -0.559167D-01 0.376462D-01 -0.246802D-04 0.677944D+00 16 0.000000D+00 0.304188D-01 -0.536398D-01 0.000000D+00 0.159691D-01 17 -0.746830D-01 0.106797D-04 0.190095D-05 0.720644D-02 -0.291436D-05 18 0.119288D-04 -0.327460D+00 -0.156854D-01 -0.228626D-05 0.654673D-01 19 0.000000D+00 -0.227429D-02 0.432796D-02 -0.127294D-05 0.291190D-01 20 0.858716D-02 0.000000D+00 0.000000D+00 0.563746D-02 0.000000D+00 21 0.000000D+00 0.120191D-02 -0.593044D-02 0.000000D+00 -0.987713D-02 22 0.000000D+00 -0.190245D-02 0.474109D-02 0.000000D+00 -0.639695D-02 23 0.106437D-01 0.000000D+00 -0.116967D-05 0.698864D-02 0.000000D+00 24 0.000000D+00 0.171663D-03 0.272070D-01 0.000000D+00 -0.100836D-01 25 0.100646D-04 -0.134347D+00 0.462384D-04 0.000000D+00 0.326350D-03 26 -0.420262D-01 0.745298D-05 0.000000D+00 -0.597999D-03 0.000000D+00 27 0.752380D-05 -0.149610D+00 0.117220D-02 0.000000D+00 -0.302885D-03 28 0.000000D+00 0.981468D-03 -0.283645D+00 0.102401D-04 -0.121535D+00 29 -0.386559D-03 0.000000D+00 0.102174D-04 -0.398620D-01 0.613259D-05 30 0.000000D+00 -0.113284D-02 -0.121046D+00 0.612404D-05 -0.123455D+00 31 0.000000D+00 -0.620112D-02 -0.246525D-02 0.000000D+00 -0.357580D-02 32 0.176153D-02 0.000000D+00 0.000000D+00 0.826833D-02 0.000000D+00 33 0.000000D+00 -0.634422D-02 -0.382707D-02 0.000000D+00 -0.100974D-02 16 17 18 19 20 16 0.744219D+00 17 -0.102455D-04 0.141645D+00 18 -0.378042D-01 -0.232016D-04 0.678125D+00 19 0.427256D-02 0.132679D-05 -0.291528D-01 0.587259D-01 20 0.000000D+00 0.563749D-02 0.126800D-05 0.000000D+00 0.273732D-01 21 0.589677D-02 0.000000D+00 -0.982186D-02 0.362778D-03 -0.149794D-04 22 0.426218D-04 0.000000D+00 -0.327212D-03 0.126112D-03 0.000000D+00 23 0.000000D+00 -0.597995D-03 0.000000D+00 0.000000D+00 -0.289606D-03 24 -0.117298D-02 0.000000D+00 -0.299273D-03 0.129373D-02 0.000000D+00 25 0.469136D-02 0.000000D+00 0.636175D-02 0.123210D-03 0.000000D+00 26 0.126099D-05 0.698863D-02 0.000000D+00 0.000000D+00 -0.289606D-03 27 -0.272423D-01 0.129773D-05 -0.100338D-01 -0.129569D-02 0.000000D+00 28 -0.244755D-02 0.000000D+00 0.357921D-02 0.732550D-03 0.000000D+00 29 0.000000D+00 0.826834D-02 0.000000D+00 0.000000D+00 -0.417967D-02 30 0.383048D-02 0.000000D+00 -0.102742D-02 -0.486932D-03 0.000000D+00 31 -0.283066D+00 0.000000D+00 0.121916D+00 0.732156D-03 0.000000D+00 32 0.000000D+00 -0.398621D-01 0.134344D-05 0.000000D+00 -0.417965D-02 33 0.121426D+00 0.135403D-05 -0.124035D+00 0.487514D-03 0.000000D+00 21 22 23 24 25 21 0.363157D+00 22 -0.777807D-04 0.273888D+00 23 0.000000D+00 0.115831D-05 0.267733D-01 24 -0.699271D-03 -0.135492D+00 -0.300491D-05 0.154181D+00 25 0.758145D-04 -0.768098D-03 0.000000D+00 -0.522002D-03 0.274534D+00 26 0.000000D+00 0.000000D+00 0.504271D-03 0.000000D+00 -0.109301D-04 27 -0.696376D-03 0.524807D-03 0.000000D+00 0.409285D-03 0.135205D+00 28 0.650131D-03 0.655733D-03 0.000000D+00 -0.635864D-03 -0.610929D-04 29 0.000000D+00 0.000000D+00 -0.307086D-02 0.000000D+00 0.000000D+00 30 0.975691D-03 0.977203D-03 0.000000D+00 0.335355D-03 -0.273766D-03 31 -0.649551D-03 -0.601589D-04 0.000000D+00 0.117046D-03 0.654918D-03 32 0.000000D+00 0.000000D+00 -0.192841D-02 0.000000D+00 0.000000D+00 33 0.976088D-03 0.274216D-03 0.000000D+00 0.128093D-03 -0.977965D-03 26 27 28 29 30 26 0.267734D-01 27 -0.832690D-05 0.153536D+00 28 0.000000D+00 -0.116598D-03 0.296729D+00 29 -0.192841D-02 0.000000D+00 -0.110349D-04 0.270859D-01 30 0.000000D+00 0.129023D-03 0.127905D+00 -0.693067D-05 0.125726D+00 31 0.000000D+00 0.635104D-03 -0.827233D-03 0.000000D+00 0.594054D-03 32 -0.307086D-02 0.000000D+00 0.000000D+00 0.266751D-03 0.000000D+00 33 0.000000D+00 0.336134D-03 -0.591162D-03 0.000000D+00 0.385754D-03 31 32 33 31 0.296119D+00 32 0.000000D+00 0.270860D-01 33 -0.128312D+00 -0.189038D-05 0.126337D+00 Leave Link 716 at Tue Jul 29 00:40:28 2008, MaxMem= 1009254400 cpu: 4.9 (Enter /share/apps//g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will not be used. Leave Link 106 at Tue Jul 29 00:40:40 2008, MaxMem= 1009254400 cpu: 1.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8814094081 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 00:40:51 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0. NRdTot= 902 NPtTot= 241216 NUsed= 247575 NTot= 247607 NSgBfM= 64 64 64 64. Leave Link 302 at Tue Jul 29 00:41:02 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 203.8812558582 hartrees. Leave Link 303 at Tue Jul 29 00:41:13 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Jul 29 00:41:24 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 247574 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 4131197. IEnd= 279712 IEndB= 279712 NGot=1009254400 MDV=1006831235 LenX=1006831235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239413015163 DIIS: error= 1.25D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239413015163 IErMin= 1 ErrMin= 1.25D-03 ErrMax= 1.25D-03 EMaxC= 1.00D-01 BMatC= 4.24D-05 BMatP= 4.24D-05 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.25D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 GapD= 0.214 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.93D-04 MaxDP=3.67D-03 OVMax= 1.16D-02 Cycle 2 Pass 1 IDiag 1: E= -248.239422698478 Delta-E= -0.000009683315 Rises=F Damp=F DIIS: error= 1.68D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239422698478 IErMin= 1 ErrMin= 1.25D-03 ErrMax= 1.68D-03 EMaxC= 1.00D-01 BMatC= 7.42D-05 BMatP= 4.24D-05 IDIUse=3 WtCom= 1.96D-01 WtEn= 8.04D-01 Coeff-Com: 0.585D+00 0.415D+00 Coeff-En: 0.474D+00 0.526D+00 Coeff: 0.496D+00 0.504D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.78D-04 MaxDP=3.11D-03 DE=-9.68D-06 OVMax= 7.44D-03 Cycle 3 Pass 1 IDiag 1: E= -248.239510268805 Delta-E= -0.000087570326 Rises=F Damp=F DIIS: error= 6.91D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239510268805 IErMin= 3 ErrMin= 6.91D-04 ErrMax= 6.91D-04 EMaxC= 1.00D-01 BMatC= 1.93D-05 BMatP= 4.24D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.91D-03 Coeff-Com: 0.154D+00 0.323D+00 0.523D+00 Coeff-En: 0.000D+00 0.197D+00 0.803D+00 Coeff: 0.153D+00 0.322D+00 0.525D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.23D-05 MaxDP=9.77D-04 DE=-8.76D-05 OVMax= 1.99D-03 Cycle 4 Pass 1 IDiag 1: E= -248.239532979631 Delta-E= -0.000022710826 Rises=F Damp=F DIIS: error= 6.21D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239532979631 IErMin= 4 ErrMin= 6.21D-06 ErrMax= 6.21D-06 EMaxC= 1.00D-01 BMatC= 3.76D-09 BMatP= 1.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-02 0.105D-01 0.248D-01 0.963D+00 Coeff: 0.162D-02 0.105D-01 0.248D-01 0.963D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=3.14D-05 DE=-2.27D-05 OVMax= 2.63D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239532983907 Delta-E= -0.000000004276 Rises=F Damp=F DIIS: error= 5.29D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239532983907 IErMin= 5 ErrMin= 5.29D-06 ErrMax= 5.29D-06 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 3.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-04 0.273D-02 0.634D-02 0.372D+00 0.619D+00 Coeff: -0.102D-04 0.273D-02 0.634D-02 0.372D+00 0.619D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.26D-07 MaxDP=1.35D-05 DE=-4.28D-09 OVMax= 2.38D-05 Cycle 6 Pass 1 IDiag 1: E= -248.239532984551 Delta-E= -0.000000000644 Rises=F Damp=F DIIS: error= 4.73D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239532984551 IErMin= 6 ErrMin= 4.73D-06 ErrMax= 4.73D-06 EMaxC= 1.00D-01 BMatC= 5.64D-10 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-03-0.375D-03-0.131D-02 0.415D-01 0.419D+00 0.541D+00 Coeff: -0.326D-03-0.375D-03-0.131D-02 0.415D-01 0.419D+00 0.541D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.75D-07 MaxDP=8.46D-06 DE=-6.44D-10 OVMax= 1.30D-05 Cycle 7 Pass 1 IDiag 1: E= -248.239532985124 Delta-E= -0.000000000573 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239532985124 IErMin= 7 ErrMin= 1.03D-06 ErrMax= 1.03D-06 EMaxC= 1.00D-01 BMatC= 4.64D-11 BMatP= 5.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-03-0.402D-03-0.118D-02 0.688D-02 0.238D+00 0.347D+00 Coeff-Com: 0.410D+00 Coeff: -0.209D-03-0.402D-03-0.118D-02 0.688D-02 0.238D+00 0.347D+00 Coeff: 0.410D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=1.92D-06 DE=-5.73D-10 OVMax= 2.33D-06 Cycle 8 Pass 1 IDiag 1: E= -248.239532985174 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239532985174 IErMin= 8 ErrMin= 1.17D-07 ErrMax= 1.17D-07 EMaxC= 1.00D-01 BMatC= 4.83D-13 BMatP= 4.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.340D-04-0.101D-03-0.190D-03-0.794D-03 0.368D-01 0.562D-01 Coeff-Com: 0.995D-01 0.809D+00 Coeff: -0.340D-04-0.101D-03-0.190D-03-0.794D-03 0.368D-01 0.562D-01 Coeff: 0.995D-01 0.809D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.00D-08 MaxDP=2.63D-07 DE=-4.94D-11 OVMax= 4.96D-07 Cycle 9 Pass 1 IDiag 1: E= -248.239532985174 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.97D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -248.239532985174 IErMin= 9 ErrMin= 3.97D-08 ErrMax= 3.97D-08 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 4.83D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-04 0.474D-05 0.860D-04-0.133D-02-0.162D-01-0.230D-01 Coeff-Com: -0.138D-01 0.361D+00 0.693D+00 Coeff: 0.137D-04 0.474D-05 0.860D-04-0.133D-02-0.162D-01-0.230D-01 Coeff: -0.138D-01 0.361D+00 0.693D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.14D-09 MaxDP=9.59D-08 DE=-2.84D-13 OVMax= 1.89D-07 SCF Done: E(RB+HF-LYP) = -248.239532985 A.U. after 9 cycles Convg = 0.8143D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466912281559D+02 PE=-9.836312696261D+02 EE= 2.848192526268D+02 Leave Link 502 at Tue Jul 29 00:41:50 2008, MaxMem= 1009254400 cpu: 57.8 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Tue Jul 29 00:42:02 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 11. Will process 12 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Tue Jul 29 00:42:15 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 11. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jul 29 00:42:28 2008, MaxMem= 1009254400 cpu: 2.6 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 11. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254310. G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=1. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=1. Leave Link 1110 at Tue Jul 29 00:43:18 2008, MaxMem= 1009254400 cpu: 156.5 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 2968032. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.69D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671912D+02 2 -0.874053D-03 0.230242D+02 3 0.201561D-01 -0.174253D-02 0.620948D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jul 29 00:43:46 2008, MaxMem= 1009254400 cpu: 69.5 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33830 -10.23744 -10.23486 -10.22468 -10.21719 Alpha occ. eigenvalues -- -10.21441 -0.95220 -0.81309 -0.77169 -0.63806 Alpha occ. eigenvalues -- -0.63630 -0.53606 -0.48704 -0.48101 -0.44157 Alpha occ. eigenvalues -- -0.41215 -0.40109 -0.37447 -0.29406 -0.27346 Alpha occ. eigenvalues -- -0.25065 Alpha virt. eigenvalues -- -0.03703 -0.02603 0.11970 0.13632 0.14267 Alpha virt. eigenvalues -- 0.14796 0.17320 0.17727 0.21003 0.23347 Alpha virt. eigenvalues -- 0.26729 0.26837 0.28941 0.31187 0.34556 Alpha virt. eigenvalues -- 0.35211 0.36068 0.37829 0.40566 0.41494 Alpha virt. eigenvalues -- 0.43811 0.43813 0.45220 0.48562 0.50340 Alpha virt. eigenvalues -- 0.56575 0.61635 0.63998 0.66330 0.67006 Alpha virt. eigenvalues -- 0.70496 0.71334 0.90010 1.05003 1.06326 Alpha virt. eigenvalues -- 1.07373 1.09288 1.14249 1.18994 1.20949 Alpha virt. eigenvalues -- 1.36770 1.44148 1.66467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164371 -0.036455 0.523394 0.521563 -0.044687 -0.043418 2 C -0.036455 5.029709 -0.099119 -0.096801 0.532892 0.533391 3 C 0.523394 -0.099119 5.414591 -0.228945 0.398589 -0.040278 4 C 0.521563 -0.096801 -0.228945 5.402068 -0.039878 0.402266 5 C -0.044687 0.532892 0.398589 -0.039878 5.179771 -0.052746 6 C -0.043418 0.533391 -0.040278 0.402266 -0.052746 5.157110 7 H -0.000299 0.324415 0.003694 0.003797 -0.026017 -0.023898 8 H -0.033169 0.004745 0.333604 0.009044 -0.062443 -0.002183 9 H -0.032849 0.004781 0.008554 0.336886 -0.002038 -0.059873 10 H 0.003504 -0.013637 -0.011826 0.001714 0.295507 0.004920 11 H 0.003405 -0.015076 0.001737 -0.011689 0.004872 0.301068 7 8 9 10 11 1 N -0.000299 -0.033169 -0.032849 0.003504 0.003405 2 C 0.324415 0.004745 0.004781 -0.013637 -0.015076 3 C 0.003694 0.333604 0.008554 -0.011826 0.001737 4 C 0.003797 0.009044 0.336886 0.001714 -0.011689 5 C -0.026017 -0.062443 -0.002038 0.295507 0.004872 6 C -0.023898 -0.002183 -0.059873 0.004920 0.301068 7 H 0.488558 -0.000085 -0.000080 -0.001701 -0.001741 8 H -0.000085 0.518082 0.000041 0.003840 0.000006 9 H -0.000080 0.000041 0.498086 0.000006 0.003321 10 H -0.001701 0.003840 0.000006 0.498447 -0.000077 11 H -0.001741 0.000006 0.003321 -0.000077 0.480105 Mulliken atomic charges: 1 1 N -0.025360 2 C -0.168845 3 C -0.303994 4 C -0.300026 5 C -0.183823 6 C -0.176360 7 H 0.233356 8 H 0.228517 9 H 0.243165 10 H 0.219301 11 H 0.234069 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025360 2 C 0.064510 3 C -0.075477 4 C -0.056861 5 C 0.035479 6 C 0.057709 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.337462 2 C 0.058751 3 C 0.135606 4 C 0.140765 5 C -0.108294 6 C -0.102608 7 H 0.046447 8 H 0.026385 9 H 0.041051 10 H 0.042438 11 H 0.056921 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.337462 2 C 0.105198 3 C 0.161991 4 C 0.181816 5 C -0.065856 6 C -0.045687 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 743.9698 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3195 Y= -0.0001 Z= 2.6784 Tot= 2.6973 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4130 YY= -38.1995 ZZ= -29.1390 XY= -0.0002 XZ= -0.4756 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5042 YY= -6.2823 ZZ= 2.7782 XY= -0.0002 XZ= -0.4756 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5991 YYY= 0.0056 ZZZ= -122.4446 XYY= -0.1811 XXY= 0.0015 XXZ= -42.6380 XZZ= -1.2071 YZZ= 0.0000 YYZ= -56.0299 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4456 YYYY= -42.0092 ZZZZ= -597.6418 XXXY= 0.0014 XXXZ= -2.3481 YYYX= 0.0027 YYYZ= 0.0141 ZZZX= -3.2634 ZZZY= 0.0060 XXYY= -59.4194 XXZZ= -141.5446 YYZZ= -139.8937 XXYZ= 0.0030 YYXZ= -0.2651 ZZXY= 0.0001 N-N= 2.038812558582D+02 E-N=-9.836312741031D+02 KE= 2.466912281559D+02 Exact polarizability: 67.191 -0.001 23.024 0.020 -0.002 62.095 Approx polarizability: 110.518 -0.002 29.069 0.124 -0.003 106.624 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 00:43:57 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole =-1.25714779D-01-4.53709085D-05 1.05374601D+00 Polarizability= 6.71912491D+01-8.74052502D-04 2.30242294D+01 2.01560932D-02-1.74252684D-03 6.20947905D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000724636 -0.000000003 0.000000584 2 6 -0.000179501 0.000000010 0.000002236 3 6 -0.000507716 -0.000000008 0.000439682 4 6 -0.000511150 0.000000031 -0.000451342 5 6 0.000042890 0.000000023 -0.000425752 6 6 0.000040556 -0.000000016 0.000433485 7 1 -0.000182386 -0.000000004 0.000001633 8 1 0.000170863 0.000000001 -0.000186595 9 1 0.000143945 -0.000000015 0.000175440 10 1 0.000144228 -0.000000018 0.000180532 11 1 0.000113636 -0.000000001 -0.000169903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724636 RMS 0.000251662 Leave Link 716 at Tue Jul 29 00:44:08 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Leave Link 106 at Tue Jul 29 00:44:20 2008, MaxMem= 1009254400 cpu: 1.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8814094081 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 00:44:31 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0. NRdTot= 902 NPtTot= 241216 NUsed= 247575 NTot= 247607 NSgBfM= 64 64 64 64. Leave Link 302 at Tue Jul 29 00:44:42 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 203.8815629581 hartrees. Leave Link 303 at Tue Jul 29 00:44:53 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Jul 29 00:45:04 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 247574 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 4131197. IEnd= 279712 IEndB= 279712 NGot=1009254400 MDV=1006831235 LenX=1006831235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239417763420 DIIS: error= 1.25D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239417763420 IErMin= 1 ErrMin= 1.25D-03 ErrMax= 1.25D-03 EMaxC= 1.00D-01 BMatC= 4.24D-05 BMatP= 4.24D-05 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.25D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 GapD= 0.214 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.93D-04 MaxDP=3.67D-03 OVMax= 1.16D-02 Cycle 2 Pass 1 IDiag 1: E= -248.239427453308 Delta-E= -0.000009689888 Rises=F Damp=F DIIS: error= 1.68D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239427453308 IErMin= 1 ErrMin= 1.25D-03 ErrMax= 1.68D-03 EMaxC= 1.00D-01 BMatC= 7.42D-05 BMatP= 4.24D-05 IDIUse=3 WtCom= 1.96D-01 WtEn= 8.04D-01 Coeff-Com: 0.585D+00 0.415D+00 Coeff-En: 0.474D+00 0.526D+00 Coeff: 0.496D+00 0.504D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.78D-04 MaxDP=3.12D-03 DE=-9.69D-06 OVMax= 7.44D-03 Cycle 3 Pass 1 IDiag 1: E= -248.239515013488 Delta-E= -0.000087560180 Rises=F Damp=F DIIS: error= 6.91D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239515013488 IErMin= 3 ErrMin= 6.91D-04 ErrMax= 6.91D-04 EMaxC= 1.00D-01 BMatC= 1.93D-05 BMatP= 4.24D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.91D-03 Coeff-Com: 0.154D+00 0.323D+00 0.523D+00 Coeff-En: 0.000D+00 0.197D+00 0.803D+00 Coeff: 0.153D+00 0.322D+00 0.525D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.23D-05 MaxDP=9.79D-04 DE=-8.76D-05 OVMax= 1.99D-03 Cycle 4 Pass 1 IDiag 1: E= -248.239537726331 Delta-E= -0.000022712843 Rises=F Damp=F DIIS: error= 6.21D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239537726331 IErMin= 4 ErrMin= 6.21D-06 ErrMax= 6.21D-06 EMaxC= 1.00D-01 BMatC= 3.70D-09 BMatP= 1.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-02 0.104D-01 0.247D-01 0.963D+00 Coeff: 0.158D-02 0.104D-01 0.247D-01 0.963D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.21D-06 MaxDP=3.12D-05 DE=-2.27D-05 OVMax= 2.34D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239537730778 Delta-E= -0.000000004447 Rises=F Damp=F DIIS: error= 4.03D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239537730778 IErMin= 5 ErrMin= 4.03D-06 ErrMax= 4.03D-06 EMaxC= 1.00D-01 BMatC= 8.93D-10 BMatP= 3.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.690D-04 0.237D-02 0.541D-02 0.339D+00 0.653D+00 Coeff: -0.690D-04 0.237D-02 0.541D-02 0.339D+00 0.653D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.37D-07 MaxDP=1.25D-05 DE=-4.45D-09 OVMax= 2.00D-05 Cycle 6 Pass 1 IDiag 1: E= -248.239537731283 Delta-E= -0.000000000505 Rises=F Damp=F DIIS: error= 4.00D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239537731283 IErMin= 6 ErrMin= 4.00D-06 ErrMax= 4.00D-06 EMaxC= 1.00D-01 BMatC= 4.75D-10 BMatP= 8.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-03-0.418D-03-0.141D-02 0.351D-01 0.428D+00 0.539D+00 Coeff: -0.323D-03-0.418D-03-0.141D-02 0.351D-01 0.428D+00 0.539D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.32D-07 MaxDP=7.12D-06 DE=-5.05D-10 OVMax= 1.19D-05 Cycle 7 Pass 1 IDiag 1: E= -248.239537731770 Delta-E= -0.000000000488 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239537731770 IErMin= 7 ErrMin= 1.11D-06 ErrMax= 1.11D-06 EMaxC= 1.00D-01 BMatC= 4.17D-11 BMatP= 4.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-03-0.401D-03-0.117D-02 0.682D-02 0.250D+00 0.351D+00 Coeff-Com: 0.393D+00 Coeff: -0.208D-03-0.401D-03-0.117D-02 0.682D-02 0.250D+00 0.351D+00 Coeff: 0.393D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=2.01D-06 DE=-4.88D-10 OVMax= 2.44D-06 Cycle 8 Pass 1 IDiag 1: E= -248.239537731815 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239537731815 IErMin= 8 ErrMin= 1.17D-07 ErrMax= 1.17D-07 EMaxC= 1.00D-01 BMatC= 5.08D-13 BMatP= 4.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-04-0.990D-04-0.182D-03-0.831D-03 0.374D-01 0.551D-01 Coeff-Com: 0.102D+00 0.806D+00 Coeff: -0.328D-04-0.990D-04-0.182D-03-0.831D-03 0.374D-01 0.551D-01 Coeff: 0.102D+00 0.806D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.00D-08 MaxDP=2.54D-07 DE=-4.44D-11 OVMax= 5.02D-07 Cycle 9 Pass 1 IDiag 1: E= -248.239537731815 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.04D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -248.239537731815 IErMin= 9 ErrMin= 4.04D-08 ErrMax= 4.04D-08 EMaxC= 1.00D-01 BMatC= 1.09D-13 BMatP= 5.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-04 0.410D-05 0.847D-04-0.133D-02-0.168D-01-0.230D-01 Coeff-Com: -0.821D-02 0.369D+00 0.681D+00 Coeff: 0.135D-04 0.410D-05 0.847D-04-0.133D-02-0.168D-01-0.230D-01 Coeff: -0.821D-02 0.369D+00 0.681D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.10D-09 MaxDP=1.01D-07 DE=-6.82D-13 OVMax= 1.87D-07 SCF Done: E(RB+HF-LYP) = -248.239537732 A.U. after 9 cycles Convg = 0.8103D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466912246565D+02 PE=-9.836316111508D+02 EE= 2.848192858044D+02 Leave Link 502 at Tue Jul 29 00:45:29 2008, MaxMem= 1009254400 cpu: 54.3 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Tue Jul 29 00:45:41 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 11. Will process 12 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Tue Jul 29 00:45:55 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 11. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jul 29 00:46:06 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 11. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254310. G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=1. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=1. Leave Link 1110 at Tue Jul 29 00:46:56 2008, MaxMem= 1009254400 cpu: 156.4 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 2968032. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671911D+02 2 -0.871804D-03 0.230242D+02 3 -0.322941D-01 -0.174188D-02 0.620948D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jul 29 00:47:27 2008, MaxMem= 1009254400 cpu: 77.9 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33831 -10.23745 -10.23487 -10.22468 -10.21720 Alpha occ. eigenvalues -- -10.21442 -0.95221 -0.81310 -0.77169 -0.63806 Alpha occ. eigenvalues -- -0.63630 -0.53607 -0.48704 -0.48101 -0.44158 Alpha occ. eigenvalues -- -0.41215 -0.40109 -0.37448 -0.29406 -0.27347 Alpha occ. eigenvalues -- -0.25066 Alpha virt. eigenvalues -- -0.03704 -0.02603 0.11969 0.13632 0.14267 Alpha virt. eigenvalues -- 0.14796 0.17319 0.17726 0.21002 0.23346 Alpha virt. eigenvalues -- 0.26729 0.26836 0.28940 0.31186 0.34556 Alpha virt. eigenvalues -- 0.35211 0.36068 0.37829 0.40565 0.41494 Alpha virt. eigenvalues -- 0.43810 0.43813 0.45219 0.48561 0.50339 Alpha virt. eigenvalues -- 0.56574 0.61635 0.63998 0.66328 0.67005 Alpha virt. eigenvalues -- 0.70495 0.71332 0.90008 1.05003 1.06325 Alpha virt. eigenvalues -- 1.07372 1.09288 1.14249 1.18994 1.20948 Alpha virt. eigenvalues -- 1.36769 1.44148 1.66466 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164391 -0.036455 0.521566 0.523397 -0.043422 -0.044691 2 C -0.036455 5.029693 -0.096801 -0.099119 0.533391 0.532892 3 C 0.521566 -0.096801 5.402070 -0.228947 0.402273 -0.039877 4 C 0.523397 -0.099119 -0.228947 5.414593 -0.040277 0.398596 5 C -0.043422 0.533391 0.402273 -0.040277 5.157096 -0.052743 6 C -0.044691 0.532892 -0.039877 0.398596 -0.052743 5.179755 7 H -0.000299 0.324420 0.003797 0.003694 -0.023899 -0.026017 8 H -0.032850 0.004781 0.336884 0.008553 -0.059870 -0.002038 9 H -0.033170 0.004745 0.009043 0.333601 -0.002182 -0.062440 10 H 0.003405 -0.015075 -0.011690 0.001737 0.301070 0.004872 11 H 0.003504 -0.013635 0.001714 -0.011828 0.004920 0.295509 7 8 9 10 11 1 N -0.000299 -0.032850 -0.033170 0.003405 0.003504 2 C 0.324420 0.004781 0.004745 -0.015075 -0.013635 3 C 0.003797 0.336884 0.009043 -0.011690 0.001714 4 C 0.003694 0.008553 0.333601 0.001737 -0.011828 5 C -0.023899 -0.059870 -0.002182 0.301070 0.004920 6 C -0.026017 -0.002038 -0.062440 0.004872 0.295509 7 H 0.488534 -0.000080 -0.000085 -0.001741 -0.001701 8 H -0.000080 0.498097 0.000041 0.003321 0.000006 9 H -0.000085 0.000041 0.518094 0.000006 0.003840 10 H -0.001741 0.003321 0.000006 0.480095 -0.000077 11 H -0.001701 0.000006 0.003840 -0.000077 0.498437 Mulliken atomic charges: 1 1 N -0.025378 2 C -0.168837 3 C -0.300032 4 C -0.304001 5 C -0.176356 6 C -0.183818 7 H 0.233375 8 H 0.243154 9 H 0.228505 10 H 0.234078 11 H 0.219310 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025378 2 C 0.064538 3 C -0.056878 4 C -0.075496 5 C 0.057721 6 C 0.035492 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.337485 2 C 0.058757 3 C 0.140758 4 C 0.135602 5 C -0.102600 6 C -0.108287 7 H 0.046466 8 H 0.041040 9 H 0.026374 10 H 0.056929 11 H 0.042447 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.337485 2 C 0.105222 3 C 0.181798 4 C 0.161976 5 C -0.045671 6 C -0.065840 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 743.9708 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3259 Y= -0.0001 Z= 2.6783 Tot= 2.6981 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4143 YY= -38.1995 ZZ= -29.1390 XY= -0.0002 XZ= 0.4592 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5033 YY= -6.2819 ZZ= 2.7786 XY= -0.0002 XZ= 0.4592 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7596 YYY= 0.0056 ZZZ= -122.4450 XYY= 0.2561 XXY= 0.0014 XXZ= -42.6398 XZZ= 1.2776 YZZ= 0.0000 YYZ= -56.0300 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4588 YYYY= -42.0092 ZZZZ= -597.6421 XXXY= 0.0012 XXXZ= 2.6170 YYYX= 0.0027 YYYZ= 0.0141 ZZZX= 3.5196 ZZZY= 0.0059 XXYY= -59.4203 XXZZ= -141.5501 YYZZ= -139.8937 XXYZ= 0.0029 YYXZ= 0.3792 ZZXY= -0.0001 N-N= 2.038815629581D+02 E-N=-9.836316154271D+02 KE= 2.466912246565D+02 Exact polarizability: 67.191 -0.001 23.024 -0.032 -0.002 62.095 Approx polarizability: 110.517 -0.002 29.069 -0.133 -0.003 106.624 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 00:47:38 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole = 1.28226480D-01-4.86699347D-05 1.05372311D+00 Polarizability= 6.71910615D+01-8.71803688D-04 2.30242072D+01 -3.22941211D-02-1.74187729D-03 6.20948227D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000724512 0.000000006 0.000000657 2 6 0.000179518 -0.000000006 0.000002715 3 6 0.000509756 0.000000006 -0.000451512 4 6 0.000508865 -0.000000034 0.000439379 5 6 -0.000039064 -0.000000022 0.000432623 6 6 -0.000044329 0.000000015 -0.000426265 7 1 0.000182456 0.000000000 0.000000707 8 1 -0.000143261 0.000000001 0.000175962 9 1 -0.000171685 0.000000018 -0.000185961 10 1 -0.000114359 0.000000015 -0.000169439 11 1 -0.000143385 0.000000000 0.000181133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724512 RMS 0.000251614 Leave Link 716 at Tue Jul 29 00:47:49 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Leave Link 106 at Tue Jul 29 00:48:00 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8814094081 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 00:48:11 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0. NRdTot= 902 NPtTot= 241216 NUsed= 247575 NTot= 247607 NSgBfM= 64 64 64 64. Leave Link 302 at Tue Jul 29 00:48:22 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 203.8814022729 hartrees. Leave Link 303 at Tue Jul 29 00:48:33 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Jul 29 00:48:43 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 247574 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 4131197. IEnd= 279712 IEndB= 279712 NGot=1009254400 MDV=1006831235 LenX=1006831235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239415478167 DIIS: error= 6.71D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239415478167 IErMin= 1 ErrMin= 6.71D-04 ErrMax= 6.71D-04 EMaxC= 1.00D-01 BMatC= 1.83D-05 BMatP= 1.83D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.71D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.89D-04 MaxDP=3.62D-03 OVMax= 2.74D-03 Cycle 2 Pass 1 IDiag 1: E= -248.239452427737 Delta-E= -0.000036949570 Rises=F Damp=F DIIS: error= 2.79D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239452427737 IErMin= 2 ErrMin= 2.79D-04 ErrMax= 2.79D-04 EMaxC= 1.00D-01 BMatC= 2.11D-06 BMatP= 1.83D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.79D-03 Coeff-Com: 0.240D+00 0.760D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.239D+00 0.761D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.09D-05 MaxDP=5.31D-04 DE=-3.69D-05 OVMax= 7.53D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239456575895 Delta-E= -0.000004148158 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239456575895 IErMin= 3 ErrMin= 1.18D-05 ErrMax= 1.18D-05 EMaxC= 1.00D-01 BMatC= 6.15D-09 BMatP= 2.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-02 0.389D-01 0.963D+00 Coeff: -0.219D-02 0.389D-01 0.963D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.56D-06 MaxDP=4.22D-05 DE=-4.15D-06 OVMax= 7.12D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239456586626 Delta-E= -0.000000010731 Rises=F Damp=F DIIS: error= 4.40D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239456586626 IErMin= 4 ErrMin= 4.40D-06 ErrMax= 4.40D-06 EMaxC= 1.00D-01 BMatC= 5.51D-10 BMatP= 6.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-02 0.104D-01 0.284D+00 0.707D+00 Coeff: -0.127D-02 0.104D-01 0.284D+00 0.707D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.48D-07 MaxDP=1.77D-05 DE=-1.07D-08 OVMax= 2.04D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239456586557 Delta-E= 0.000000000069 Rises=F Damp=F DIIS: error= 5.27D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -248.239456586626 IErMin= 4 ErrMin= 4.40D-06 ErrMax= 5.27D-06 EMaxC= 1.00D-01 BMatC= 6.68D-10 BMatP= 5.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.370D-03-0.720D-03-0.769D-02 0.528D+00 0.480D+00 Coeff: -0.370D-03-0.720D-03-0.769D-02 0.528D+00 0.480D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.69D-07 MaxDP=9.62D-06 DE= 6.88D-11 OVMax= 1.22D-05 Cycle 6 Pass 1 IDiag 1: E= -248.239456587213 Delta-E= -0.000000000656 Rises=F Damp=F DIIS: error= 5.08D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239456587213 IErMin= 6 ErrMin= 5.08D-07 ErrMax= 5.08D-07 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 5.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-03-0.653D-03-0.125D-01 0.194D+00 0.208D+00 0.611D+00 Coeff: -0.104D-03-0.653D-03-0.125D-01 0.194D+00 0.208D+00 0.611D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.49D-08 MaxDP=1.20D-06 DE=-6.56D-10 OVMax= 2.21D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239456587225 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239456587225 IErMin= 7 ErrMin= 2.89D-07 ErrMax= 2.89D-07 EMaxC= 1.00D-01 BMatC= 2.21D-12 BMatP= 1.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-05-0.197D-03-0.368D-02 0.145D-01 0.281D-01 0.333D+00 Coeff-Com: 0.628D+00 Coeff: 0.111D-05-0.197D-03-0.368D-02 0.145D-01 0.281D-01 0.333D+00 Coeff: 0.628D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.32D-08 MaxDP=4.85D-07 DE=-1.18D-11 OVMax= 1.02D-06 Cycle 8 Pass 1 IDiag 1: E= -248.239456587229 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 7.34D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239456587229 IErMin= 8 ErrMin= 7.34D-08 ErrMax= 7.34D-08 EMaxC= 1.00D-01 BMatC= 2.23D-13 BMatP= 2.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.874D-05-0.449D-04-0.409D-03-0.128D-01-0.657D-02 0.116D+00 Coeff-Com: 0.334D+00 0.570D+00 Coeff: 0.874D-05-0.449D-04-0.409D-03-0.128D-01-0.657D-02 0.116D+00 Coeff: 0.334D+00 0.570D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=1.56D-07 DE=-3.64D-12 OVMax= 2.39D-07 Cycle 9 Pass 1 IDiag 1: E= -248.239456587228 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.18D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -248.239456587229 IErMin= 9 ErrMin= 7.18D-09 ErrMax= 7.18D-09 EMaxC= 1.00D-01 BMatC= 2.67D-15 BMatP= 2.23D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-05 0.419D-05 0.358D-03-0.548D-02-0.545D-02-0.888D-02 Coeff-Com: 0.878D-02 0.991D-01 0.912D+00 Coeff: 0.107D-05 0.419D-05 0.358D-03-0.548D-02-0.545D-02-0.888D-02 Coeff: 0.878D-02 0.991D-01 0.912D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.19D-09 MaxDP=2.81D-08 DE= 3.41D-13 OVMax= 5.12D-08 SCF Done: E(RB+HF-LYP) = -248.239456587 A.U. after 9 cycles Convg = 0.2191D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911937620D+02 PE=-9.836315317606D+02 EE= 2.848194791384D+02 Leave Link 502 at Tue Jul 29 00:49:07 2008, MaxMem= 1009254400 cpu: 51.2 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Tue Jul 29 00:49:18 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 11. Will process 12 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Tue Jul 29 00:49:29 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 11. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jul 29 00:49:40 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 11. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254310. G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=1. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=1. Leave Link 1110 at Tue Jul 29 00:50:30 2008, MaxMem= 1009254400 cpu: 156.5 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 2968032. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 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. Inv2: IOpt= 1 Iter= 1 AM= 4.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671900D+02 2 -0.861865D-03 0.230242D+02 3 -0.607164D-02 0.756686D-02 0.620943D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jul 29 00:51:00 2008, MaxMem= 1009254400 cpu: 73.1 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33829 -10.23616 -10.23614 -10.22467 -10.21581 Alpha occ. eigenvalues -- -10.21579 -0.95220 -0.81308 -0.77168 -0.63804 Alpha occ. eigenvalues -- -0.63629 -0.53602 -0.48699 -0.48101 -0.44158 Alpha occ. eigenvalues -- -0.41217 -0.40107 -0.37452 -0.29405 -0.27347 Alpha occ. eigenvalues -- -0.25065 Alpha virt. eigenvalues -- -0.03704 -0.02601 0.11967 0.13655 0.14363 Alpha virt. eigenvalues -- 0.14799 0.17341 0.17600 0.21016 0.23342 Alpha virt. eigenvalues -- 0.26754 0.26802 0.28950 0.31169 0.34560 Alpha virt. eigenvalues -- 0.35216 0.36082 0.37810 0.40565 0.41509 Alpha virt. eigenvalues -- 0.43804 0.43815 0.45219 0.48560 0.50339 Alpha virt. eigenvalues -- 0.56576 0.61636 0.63994 0.66320 0.67014 Alpha virt. eigenvalues -- 0.70498 0.71331 0.90010 1.05016 1.06392 Alpha virt. eigenvalues -- 1.07302 1.09284 1.14274 1.18974 1.20944 Alpha virt. eigenvalues -- 1.36770 1.44142 1.66466 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164460 -0.036465 0.522470 0.522470 -0.044066 -0.044066 2 C -0.036465 5.029821 -0.097991 -0.097991 0.533173 0.533173 3 C 0.522470 -0.097991 5.408234 -0.228909 0.400485 -0.040088 4 C 0.522470 -0.097991 -0.228909 5.408235 -0.040088 0.400485 5 C -0.044066 0.533173 0.400485 -0.040088 5.168346 -0.052794 6 C -0.044066 0.533173 -0.040088 0.400485 -0.052794 5.168346 7 H -0.000298 0.324415 0.003744 0.003744 -0.024953 -0.024953 8 H -0.033014 0.004763 0.335328 0.008797 -0.061148 -0.002110 9 H -0.033014 0.004763 0.008797 0.335328 -0.002110 -0.061148 10 H 0.003455 -0.014388 -0.011754 0.001725 0.298385 0.004895 11 H 0.003455 -0.014388 0.001725 -0.011754 0.004895 0.298385 7 8 9 10 11 1 N -0.000298 -0.033014 -0.033014 0.003455 0.003455 2 C 0.324415 0.004763 0.004763 -0.014388 -0.014388 3 C 0.003744 0.335328 0.008797 -0.011754 0.001725 4 C 0.003744 0.008797 0.335328 0.001725 -0.011754 5 C -0.024953 -0.061148 -0.002110 0.298385 0.004895 6 C -0.024953 -0.002110 -0.061148 0.004895 0.298385 7 H 0.488518 -0.000082 -0.000082 -0.001720 -0.001720 8 H -0.000082 0.507968 0.000041 0.003576 0.000006 9 H -0.000082 0.000041 0.507969 0.000006 0.003576 10 H -0.001720 0.003576 0.000006 0.489161 -0.000077 11 H -0.001720 0.000006 0.003576 -0.000077 0.489161 Mulliken atomic charges: 1 1 N -0.025387 2 C -0.168885 3 C -0.302042 4 C -0.302042 5 C -0.180125 6 C -0.180125 7 H 0.233387 8 H 0.235875 9 H 0.235874 10 H 0.226735 11 H 0.226735 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025387 2 C 0.064502 3 C -0.066167 4 C -0.066167 5 C 0.046610 6 C 0.046610 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.337477 2 C 0.058762 3 C 0.138147 4 C 0.138149 5 C -0.105487 6 C -0.105487 7 H 0.046469 8 H 0.033746 9 H 0.033746 10 H 0.049717 11 H 0.049716 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.337477 2 C 0.105231 3 C 0.171893 4 C 0.171895 5 C -0.055770 6 C -0.055771 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 743.9686 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0032 Y= -0.1107 Z= 2.6784 Tot= 2.6807 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4119 YY= -38.1996 ZZ= -29.1385 XY= -0.0001 XZ= -0.0082 YZ= -0.1588 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5048 YY= -6.2829 ZZ= 2.7782 XY= -0.0001 XZ= -0.0082 YZ= -0.1588 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0803 YYY= -0.1762 ZZZ= -122.4427 XYY= 0.0375 XXY= -0.1972 XXZ= -42.6363 XZZ= 0.0353 YZZ= -0.4243 YYZ= -56.0301 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4332 YYYY= -42.0096 ZZZZ= -597.6347 XXXY= 0.0019 XXXZ= 0.1345 YYYX= 0.0029 YYYZ= -0.2526 ZZZX= 0.1281 ZZZY= -1.1777 XXYY= -59.4192 XXZZ= -141.5388 YYZZ= -139.8938 XXYZ= -0.2860 YYXZ= 0.0571 ZZXY= 0.0005 N-N= 2.038814022729D+02 E-N=-9.836315312302D+02 KE= 2.466911937620D+02 Exact polarizability: 67.190 -0.001 23.024 -0.006 0.008 62.094 Approx polarizability: 110.513 -0.002 29.070 -0.005 0.031 106.622 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 00:51:11 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole = 1.25755068D-03-4.35552334D-02 1.05375369D+00 Polarizability= 6.71899587D+01-8.61864988D-04 2.30242157D+01 -6.07164174D-03 7.56685733D-03 6.20942727D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000054 0.000494325 -0.000002171 2 6 0.000000022 0.000228405 -0.000002861 3 6 0.000001520 0.000137127 0.000002056 4 6 -0.000001593 0.000137127 0.000002016 5 6 -0.000002579 0.000224199 0.000000609 6 6 0.000002589 0.000224198 0.000000743 7 1 0.000000027 -0.000287017 0.000001029 8 1 0.000000753 -0.000263345 -0.000000861 9 1 -0.000000796 -0.000263345 -0.000000817 10 1 0.000001060 -0.000315838 0.000000096 11 1 -0.000001057 -0.000315837 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494325 RMS 0.000160991 Leave Link 716 at Tue Jul 29 00:51:22 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Leave Link 106 at Tue Jul 29 00:51:33 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8814094081 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 00:51:44 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0. NRdTot= 902 NPtTot= 241216 NUsed= 247575 NTot= 247607 NSgBfM= 64 64 64 64. Leave Link 302 at Tue Jul 29 00:51:55 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 203.8814165433 hartrees. Leave Link 303 at Tue Jul 29 00:52:06 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Jul 29 00:52:17 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 247574 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 4131197. IEnd= 279712 IEndB= 279712 NGot=1009254400 MDV=1006831235 LenX=1006831235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239415300416 DIIS: error= 6.71D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239415300416 IErMin= 1 ErrMin= 6.71D-04 ErrMax= 6.71D-04 EMaxC= 1.00D-01 BMatC= 1.83D-05 BMatP= 1.83D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.71D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.89D-04 MaxDP=3.62D-03 OVMax= 2.74D-03 Cycle 2 Pass 1 IDiag 1: E= -248.239452250007 Delta-E= -0.000036949590 Rises=F Damp=F DIIS: error= 2.79D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239452250007 IErMin= 2 ErrMin= 2.79D-04 ErrMax= 2.79D-04 EMaxC= 1.00D-01 BMatC= 2.11D-06 BMatP= 1.83D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.79D-03 Coeff-Com: 0.240D+00 0.760D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.239D+00 0.761D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.09D-05 MaxDP=5.31D-04 DE=-3.69D-05 OVMax= 7.53D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239456398156 Delta-E= -0.000004148150 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239456398156 IErMin= 3 ErrMin= 1.18D-05 ErrMax= 1.18D-05 EMaxC= 1.00D-01 BMatC= 6.17D-09 BMatP= 2.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-02 0.389D-01 0.963D+00 Coeff: -0.217D-02 0.389D-01 0.963D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.57D-06 MaxDP=4.22D-05 DE=-4.15D-06 OVMax= 7.12D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239456408811 Delta-E= -0.000000010654 Rises=F Damp=F DIIS: error= 4.92D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239456408811 IErMin= 4 ErrMin= 4.92D-06 ErrMax= 4.92D-06 EMaxC= 1.00D-01 BMatC= 6.49D-10 BMatP= 6.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-02 0.114D-01 0.311D+00 0.679D+00 Coeff: -0.133D-02 0.114D-01 0.311D+00 0.679D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.94D-07 MaxDP=1.85D-05 DE=-1.07D-08 OVMax= 2.20D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239456408801 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 5.47D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -248.239456408811 IErMin= 4 ErrMin= 4.92D-06 ErrMax= 5.47D-06 EMaxC= 1.00D-01 BMatC= 7.01D-10 BMatP= 6.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-03-0.719D-03-0.760D-02 0.513D+00 0.496D+00 Coeff: -0.372D-03-0.719D-03-0.760D-02 0.513D+00 0.496D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.82D-07 MaxDP=9.67D-06 DE= 9.89D-12 OVMax= 1.25D-05 Cycle 6 Pass 1 IDiag 1: E= -248.239456409500 Delta-E= -0.000000000700 Rises=F Damp=F DIIS: error= 4.86D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239456409500 IErMin= 6 ErrMin= 4.86D-07 ErrMax= 4.86D-07 EMaxC= 1.00D-01 BMatC= 9.55D-12 BMatP= 6.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-03-0.649D-03-0.125D-01 0.184D+00 0.208D+00 0.621D+00 Coeff: -0.101D-03-0.649D-03-0.125D-01 0.184D+00 0.208D+00 0.621D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.29D-08 MaxDP=1.15D-06 DE=-7.00D-10 OVMax= 2.12D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239456409511 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 2.77D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239456409511 IErMin= 7 ErrMin= 2.77D-07 ErrMax= 2.77D-07 EMaxC= 1.00D-01 BMatC= 2.10D-12 BMatP= 9.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-05-0.195D-03-0.362D-02 0.133D-01 0.265D-01 0.333D+00 Coeff-Com: 0.631D+00 Coeff: 0.136D-05-0.195D-03-0.362D-02 0.133D-01 0.265D-01 0.333D+00 Coeff: 0.631D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.24D-08 MaxDP=4.95D-07 DE=-1.11D-11 OVMax= 9.92D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239456409514 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 7.43D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239456409514 IErMin= 8 ErrMin= 7.43D-08 ErrMax= 7.43D-08 EMaxC= 1.00D-01 BMatC= 2.26D-13 BMatP= 2.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.873D-05-0.449D-04-0.410D-03-0.123D-01-0.732D-02 0.117D+00 Coeff-Com: 0.339D+00 0.565D+00 Coeff: 0.873D-05-0.449D-04-0.410D-03-0.123D-01-0.732D-02 0.117D+00 Coeff: 0.339D+00 0.565D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=1.68D-07 DE=-2.22D-12 OVMax= 2.42D-07 Cycle 9 Pass 1 IDiag 1: E= -248.239456409514 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.19D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -248.239456409514 IErMin= 9 ErrMin= 7.19D-09 ErrMax= 7.19D-09 EMaxC= 1.00D-01 BMatC= 2.85D-15 BMatP= 2.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-05 0.380D-05 0.352D-03-0.536D-02-0.559D-02-0.794D-02 Coeff-Com: 0.123D-01 0.104D+00 0.902D+00 Coeff: 0.115D-05 0.380D-05 0.352D-03-0.536D-02-0.559D-02-0.794D-02 Coeff: 0.123D-01 0.104D+00 0.902D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.25D-09 MaxDP=2.79D-08 DE=-7.39D-13 OVMax= 5.10D-08 SCF Done: E(RB+HF-LYP) = -248.239456410 A.U. after 9 cycles Convg = 0.2248D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911938939D+02 PE=-9.836315447408D+02 EE= 2.848194778941D+02 Leave Link 502 at Tue Jul 29 00:52:41 2008, MaxMem= 1009254400 cpu: 51.2 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Tue Jul 29 00:52:52 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 11. Will process 12 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Tue Jul 29 00:53:03 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 11. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jul 29 00:53:14 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 11. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254310. G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=1. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=1. Leave Link 1110 at Tue Jul 29 00:54:04 2008, MaxMem= 1009254400 cpu: 156.5 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 2968032. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 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. Inv2: IOpt= 1 Iter= 1 AM= 4.21D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671900D+02 2 -0.884059D-03 0.230242D+02 3 -0.607103D-02 -0.110530D-01 0.620943D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jul 29 00:54:30 2008, MaxMem= 1009254400 cpu: 62.7 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33830 -10.23616 -10.23614 -10.22467 -10.21581 Alpha occ. eigenvalues -- -10.21579 -0.95220 -0.81308 -0.77168 -0.63804 Alpha occ. eigenvalues -- -0.63629 -0.53602 -0.48699 -0.48101 -0.44158 Alpha occ. eigenvalues -- -0.41217 -0.40107 -0.37452 -0.29405 -0.27347 Alpha occ. eigenvalues -- -0.25065 Alpha virt. eigenvalues -- -0.03704 -0.02601 0.11967 0.13655 0.14363 Alpha virt. eigenvalues -- 0.14799 0.17341 0.17600 0.21016 0.23342 Alpha virt. eigenvalues -- 0.26754 0.26802 0.28950 0.31169 0.34560 Alpha virt. eigenvalues -- 0.35216 0.36082 0.37810 0.40565 0.41509 Alpha virt. eigenvalues -- 0.43804 0.43815 0.45219 0.48560 0.50339 Alpha virt. eigenvalues -- 0.56576 0.61636 0.63994 0.66320 0.67014 Alpha virt. eigenvalues -- 0.70498 0.71331 0.90010 1.05015 1.06392 Alpha virt. eigenvalues -- 1.07302 1.09284 1.14274 1.18974 1.20943 Alpha virt. eigenvalues -- 1.36770 1.44142 1.66466 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164459 -0.036465 0.522470 0.522470 -0.044065 -0.044065 2 C -0.036465 5.029822 -0.097991 -0.097991 0.533173 0.533173 3 C 0.522470 -0.097991 5.408235 -0.228909 0.400484 -0.040088 4 C 0.522470 -0.097991 -0.228909 5.408235 -0.040088 0.400484 5 C -0.044065 0.533173 0.400484 -0.040088 5.168347 -0.052794 6 C -0.044065 0.533173 -0.040088 0.400484 -0.052794 5.168346 7 H -0.000298 0.324415 0.003744 0.003744 -0.024953 -0.024953 8 H -0.033014 0.004763 0.335328 0.008797 -0.061149 -0.002110 9 H -0.033014 0.004763 0.008797 0.335328 -0.002110 -0.061149 10 H 0.003455 -0.014388 -0.011754 0.001725 0.298385 0.004895 11 H 0.003455 -0.014388 0.001725 -0.011754 0.004895 0.298385 7 8 9 10 11 1 N -0.000298 -0.033014 -0.033014 0.003455 0.003455 2 C 0.324415 0.004763 0.004763 -0.014388 -0.014388 3 C 0.003744 0.335328 0.008797 -0.011754 0.001725 4 C 0.003744 0.008797 0.335328 0.001725 -0.011754 5 C -0.024953 -0.061149 -0.002110 0.298385 0.004895 6 C -0.024953 -0.002110 -0.061149 0.004895 0.298385 7 H 0.488519 -0.000082 -0.000082 -0.001720 -0.001720 8 H -0.000082 0.507968 0.000041 0.003576 0.000006 9 H -0.000082 0.000041 0.507968 0.000006 0.003576 10 H -0.001720 0.003576 0.000006 0.489161 -0.000077 11 H -0.001720 0.000006 0.003576 -0.000077 0.489161 Mulliken atomic charges: 1 1 N -0.025386 2 C -0.168885 3 C -0.302041 4 C -0.302041 5 C -0.180125 6 C -0.180125 7 H 0.233386 8 H 0.235875 9 H 0.235875 10 H 0.226734 11 H 0.226734 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025386 2 C 0.064500 3 C -0.066167 4 C -0.066166 5 C 0.046609 6 C 0.046610 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.337477 2 C 0.058762 3 C 0.138147 4 C 0.138149 5 C -0.105487 6 C -0.105488 7 H 0.046468 8 H 0.033746 9 H 0.033747 10 H 0.049716 11 H 0.049716 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.337477 2 C 0.105230 3 C 0.171894 4 C 0.171896 5 C -0.055771 6 C -0.055771 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 743.9687 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0032 Y= 0.1105 Z= 2.6784 Tot= 2.6806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4119 YY= -38.1996 ZZ= -29.1385 XY= -0.0003 XZ= -0.0082 YZ= 0.1580 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5048 YY= -6.2829 ZZ= 2.7781 XY= -0.0003 XZ= -0.0082 YZ= 0.1580 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0803 YYY= 0.1875 ZZZ= -122.4429 XYY= 0.0375 XXY= 0.2001 XXZ= -42.6363 XZZ= 0.0352 YZZ= 0.4242 YYZ= -56.0302 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4332 YYYY= -42.0097 ZZZZ= -597.6355 XXXY= 0.0007 XXXZ= 0.1345 YYYX= 0.0025 YYYZ= 0.2808 ZZZX= 0.1281 ZZZY= 1.1896 XXYY= -59.4192 XXZZ= -141.5389 YYZZ= -139.8940 XXYZ= 0.2920 YYXZ= 0.0571 ZZXY= -0.0004 N-N= 2.038814165433D+02 E-N=-9.836315442243D+02 KE= 2.466911938939D+02 Exact polarizability: 67.190 -0.001 23.024 -0.006 -0.011 62.094 Approx polarizability: 110.513 -0.002 29.070 -0.005 -0.037 106.622 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 00:54:41 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole = 1.25439453D-03 4.34611930D-02 1.05374711D+00 Polarizability= 6.71899610D+01-8.84058536D-04 2.30242182D+01 -6.07103056D-03-1.10530413D-02 6.20942746D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000071 -0.000494321 -0.000002153 2 6 0.000000014 -0.000228401 -0.000002915 3 6 0.000001500 -0.000137130 0.000002027 4 6 -0.000001629 -0.000137129 0.000001947 5 6 -0.000002604 -0.000224199 0.000000598 6 6 0.000002597 -0.000224199 0.000000774 7 1 0.000000030 0.000287012 0.000001073 8 1 0.000000756 0.000263347 -0.000000852 9 1 -0.000000769 0.000263348 -0.000000795 10 1 0.000001089 0.000315836 0.000000122 11 1 -0.000001055 0.000315836 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494321 RMS 0.000160990 Leave Link 716 at Tue Jul 29 00:54:52 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Leave Link 106 at Tue Jul 29 00:55:03 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8814094081 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 00:55:14 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0. NRdTot= 902 NPtTot= 241216 NUsed= 247575 NTot= 247607 NSgBfM= 64 64 64 64. Leave Link 302 at Tue Jul 29 00:55:25 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 204.0961625541 hartrees. Leave Link 303 at Tue Jul 29 00:55:36 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Jul 29 00:55:47 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 247574 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 4131197. IEnd= 279712 IEndB= 279712 NGot=1009254400 MDV=1006831235 LenX=1006831235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.237424073476 DIIS: error= 1.27D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.237424073476 IErMin= 1 ErrMin= 1.27D-03 ErrMax= 1.27D-03 EMaxC= 1.00D-01 BMatC= 4.04D-05 BMatP= 4.04D-05 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.209 Goal= None Shift= 0.000 GapD= 0.209 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=6.10D-04 MaxDP=4.25D-03 OVMax= 1.10D-02 Cycle 2 Pass 1 IDiag 1: E= -248.237405329231 Delta-E= 0.000018744245 Rises=F Damp=F DIIS: error= 2.11D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -248.237424073476 IErMin= 1 ErrMin= 1.27D-03 ErrMax= 2.11D-03 EMaxC= 1.00D-01 BMatC= 9.56D-05 BMatP= 4.04D-05 IDIUse=3 WtCom= 1.79D-01 WtEn= 8.21D-01 Coeff-Com: 0.630D+00 0.370D+00 Coeff-En: 0.545D+00 0.455D+00 Coeff: 0.560D+00 0.440D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=2.82D-04 MaxDP=3.69D-03 DE= 1.87D-05 OVMax= 6.89D-03 Cycle 3 Pass 1 IDiag 1: E= -248.237517743021 Delta-E= -0.000112413790 Rises=F Damp=F DIIS: error= 7.72D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.237517743021 IErMin= 3 ErrMin= 7.72D-04 ErrMax= 7.72D-04 EMaxC= 1.00D-01 BMatC= 1.69D-05 BMatP= 4.04D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.72D-03 Coeff-Com: 0.163D+00 0.282D+00 0.555D+00 Coeff-En: 0.000D+00 0.134D+00 0.866D+00 Coeff: 0.162D+00 0.280D+00 0.558D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=6.43D-05 MaxDP=1.35D-03 DE=-1.12D-04 OVMax= 1.62D-03 Cycle 4 Pass 1 IDiag 1: E= -248.237534517494 Delta-E= -0.000016774474 Rises=F Damp=F DIIS: error= 8.43D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.237534517494 IErMin= 4 ErrMin= 8.43D-05 ErrMax= 8.43D-05 EMaxC= 1.00D-01 BMatC= 4.45D-07 BMatP= 1.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.690D-01 0.135D+00 0.283D+00 0.513D+00 Coeff: 0.690D-01 0.135D+00 0.283D+00 0.513D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=2.34D-04 DE=-1.68D-05 OVMax= 2.72D-04 Cycle 5 Pass 1 IDiag 1: E= -248.237534917095 Delta-E= -0.000000399601 Rises=F Damp=F DIIS: error= 2.70D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.237534917095 IErMin= 5 ErrMin= 2.70D-05 ErrMax= 2.70D-05 EMaxC= 1.00D-01 BMatC= 5.07D-08 BMatP= 4.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-02 0.797D-02 0.154D-01 0.255D+00 0.720D+00 Coeff: 0.180D-02 0.797D-02 0.154D-01 0.255D+00 0.720D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=3.66D-06 MaxDP=6.62D-05 DE=-4.00D-07 OVMax= 6.18D-05 Cycle 6 Pass 1 IDiag 1: E= -248.237534964581 Delta-E= -0.000000047485 Rises=F Damp=F DIIS: error= 4.00D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.237534964581 IErMin= 6 ErrMin= 4.00D-06 ErrMax= 4.00D-06 EMaxC= 1.00D-01 BMatC= 9.62D-10 BMatP= 5.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-03 0.102D-02 0.340D-03 0.989D-01 0.298D+00 0.602D+00 Coeff: -0.480D-03 0.102D-02 0.340D-03 0.989D-01 0.298D+00 0.602D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=7.31D-07 MaxDP=8.36D-06 DE=-4.75D-08 OVMax= 1.10D-05 Cycle 7 Pass 1 IDiag 1: E= -248.237534965776 Delta-E= -0.000000001195 Rises=F Damp=F DIIS: error= 7.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.237534965776 IErMin= 7 ErrMin= 7.09D-07 ErrMax= 7.09D-07 EMaxC= 1.00D-01 BMatC= 3.16D-11 BMatP= 9.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-03-0.222D-03-0.119D-02 0.953D-02 0.276D-01 0.172D+00 Coeff-Com: 0.793D+00 Coeff: -0.233D-03-0.222D-03-0.119D-02 0.953D-02 0.276D-01 0.172D+00 Coeff: 0.793D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=1.66D-06 DE=-1.20D-09 OVMax= 2.69D-06 Cycle 8 Pass 1 IDiag 1: E= -248.237534965807 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 2.38D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.237534965807 IErMin= 8 ErrMin= 2.38D-07 ErrMax= 2.38D-07 EMaxC= 1.00D-01 BMatC= 4.61D-12 BMatP= 3.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-03-0.141D-03-0.610D-03 0.274D-02 0.733D-02 0.779D-01 Coeff-Com: 0.429D+00 0.484D+00 Coeff: -0.107D-03-0.141D-03-0.610D-03 0.274D-02 0.733D-02 0.779D-01 Coeff: 0.429D+00 0.484D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=3.76D-08 MaxDP=9.19D-07 DE=-3.13D-11 OVMax= 1.02D-06 Cycle 9 Pass 1 IDiag 1: E= -248.237534965813 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 5.53D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -248.237534965813 IErMin= 9 ErrMin= 5.53D-08 ErrMax= 5.53D-08 EMaxC= 1.00D-01 BMatC= 1.38D-13 BMatP= 4.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.422D-05-0.129D-04 0.356D-04-0.355D-03-0.134D-02-0.247D-02 Coeff-Com: -0.393D-02 0.121D+00 0.888D+00 Coeff: 0.422D-05-0.129D-04 0.356D-04-0.355D-03-0.134D-02-0.247D-02 Coeff: -0.393D-02 0.121D+00 0.888D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=8.67D-09 MaxDP=8.33D-08 DE=-5.97D-12 OVMax= 1.17D-07 SCF Done: E(RB+HF-LYP) = -248.237534966 A.U. after 9 cycles Convg = 0.8673D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466926626892D+02 PE=-9.838318060349D+02 EE= 2.848054458258D+02 Leave Link 502 at Tue Jul 29 00:56:14 2008, MaxMem= 1009254400 cpu: 59.8 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Tue Jul 29 00:56:24 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 11. Will process 12 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Tue Jul 29 00:56:35 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 11. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jul 29 00:56:46 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 11. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254310. G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=1. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=1. Leave Link 1110 at Tue Jul 29 00:57:36 2008, MaxMem= 1009254400 cpu: 156.4 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 2968032. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.672167D+02 2 -0.873293D-03 0.230335D+02 3 -0.608942D-02 -0.174118D-02 0.621338D+02 Isotropic polarizability for W= 0.000000 50.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jul 29 00:58:05 2008, MaxMem= 1009254400 cpu: 69.0 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34237 -10.24076 -10.24075 -10.23167 -10.22193 Alpha occ. eigenvalues -- -10.22191 -0.95684 -0.81928 -0.77694 -0.64330 Alpha occ. eigenvalues -- -0.64223 -0.54192 -0.49244 -0.48685 -0.44697 Alpha occ. eigenvalues -- -0.41875 -0.40603 -0.37989 -0.29976 -0.27879 Alpha occ. eigenvalues -- -0.25382 Alpha virt. eigenvalues -- -0.04262 -0.03132 0.11428 0.12723 0.13735 Alpha virt. eigenvalues -- 0.13993 0.16889 0.17227 0.20613 0.22821 Alpha virt. eigenvalues -- 0.26073 0.26194 0.28377 0.30854 0.34016 Alpha virt. eigenvalues -- 0.34613 0.35571 0.37048 0.40022 0.41002 Alpha virt. eigenvalues -- 0.43075 0.43282 0.44737 0.48074 0.49730 Alpha virt. eigenvalues -- 0.55995 0.60937 0.63342 0.66065 0.66497 Alpha virt. eigenvalues -- 0.70008 0.71138 0.89768 1.04191 1.05965 Alpha virt. eigenvalues -- 1.06833 1.08593 1.13526 1.18433 1.20355 Alpha virt. eigenvalues -- 1.36283 1.43468 1.66065 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.155968 -0.036553 0.521033 0.521035 -0.042424 -0.042425 2 C -0.036553 5.036778 -0.098137 -0.098140 0.533284 0.533284 3 C 0.521033 -0.098137 5.407668 -0.228238 0.397709 -0.040398 4 C 0.521035 -0.098140 -0.228238 5.407682 -0.040399 0.397705 5 C -0.042424 0.533284 0.397709 -0.040399 5.174664 -0.053773 6 C -0.042425 0.533284 -0.040398 0.397705 -0.053773 5.174692 7 H -0.000304 0.322280 0.003684 0.003684 -0.024869 -0.024872 8 H -0.032687 0.004677 0.336193 0.009058 -0.062429 -0.002148 9 H -0.032688 0.004677 0.009059 0.336190 -0.002148 -0.062433 10 H 0.003413 -0.014987 -0.010976 0.001771 0.297446 0.004894 11 H 0.003413 -0.014986 0.001771 -0.010977 0.004894 0.297439 7 8 9 10 11 1 N -0.000304 -0.032687 -0.032688 0.003413 0.003413 2 C 0.322280 0.004677 0.004677 -0.014987 -0.014986 3 C 0.003684 0.336193 0.009059 -0.010976 0.001771 4 C 0.003684 0.009058 0.336190 0.001771 -0.010977 5 C -0.024869 -0.062429 -0.002148 0.297446 0.004894 6 C -0.024872 -0.002148 -0.062433 0.004894 0.297439 7 H 0.498769 -0.000084 -0.000084 -0.001659 -0.001659 8 H -0.000084 0.503055 0.000048 0.003611 0.000006 9 H -0.000084 0.000048 0.503079 0.000006 0.003612 10 H -0.001659 0.003611 0.000006 0.493485 -0.000078 11 H -0.001659 0.000006 0.003612 -0.000078 0.493507 Mulliken atomic charges: 1 1 N -0.017783 2 C -0.172177 3 C -0.299368 4 C -0.299373 5 C -0.181957 6 C -0.181966 7 H 0.225112 8 H 0.240700 9 H 0.240683 10 H 0.223074 11 H 0.223056 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.017783 2 C 0.052935 3 C -0.058668 4 C -0.058690 5 C 0.041117 6 C 0.041090 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.327969 2 C 0.056446 3 C 0.140512 4 C 0.140508 5 C -0.108382 6 C -0.108390 7 H 0.038590 8 H 0.038390 9 H 0.038373 10 H 0.045970 11 H 0.045953 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.327969 2 C 0.095036 3 C 0.178901 4 C 0.178880 5 C -0.062412 6 C -0.062437 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 744.6563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0032 Y= -0.0001 Z= 2.3800 Tot= 2.3800 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.3920 YY= -38.2048 ZZ= -30.0781 XY= -0.0002 XZ= -0.0079 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8330 YY= -5.9798 ZZ= 2.1469 XY= -0.0002 XZ= -0.0079 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0802 YYY= 0.0057 ZZZ= -126.0234 XYY= 0.0375 XXY= 0.0015 XXZ= -43.1835 XZZ= 0.0363 YZZ= 0.0001 YYZ= -56.2412 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.3605 YYYY= -42.0330 ZZZZ= -611.1088 XXXY= 0.0013 XXXZ= 0.1362 YYYX= 0.0027 YYYZ= 0.0142 ZZZX= 0.1315 ZZZY= 0.0063 XXYY= -59.4096 XXZZ= -143.1076 YYZZ= -140.5349 XXYZ= 0.0030 YYXZ= 0.0573 ZZXY= 0.0001 N-N= 2.040961625541D+02 E-N=-9.838318074826D+02 KE= 2.466926626892D+02 Exact polarizability: 67.217 -0.001 23.034 -0.006 -0.002 62.134 Approx polarizability: 110.625 -0.002 29.082 -0.005 -0.003 106.692 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 00:58:16 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole = 1.26706379D-03-4.37269401D-05 9.36382504D-01 Polarizability= 6.72167314D+01-8.73292774D-04 2.30335260D+01 -6.08941553D-03-1.74118431D-03 6.21337630D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000017 -0.000000007 0.000672553 2 6 -0.000000224 0.000000030 -0.000377883 3 6 0.000087851 0.000000021 -0.000411571 4 6 -0.000087701 0.000000024 -0.000410349 5 6 -0.000182976 -0.000000001 0.000333796 6 6 0.000183662 -0.000000008 0.000332458 7 1 0.000000509 -0.000000025 0.000224578 8 1 -0.000130136 -0.000000004 -0.000091106 9 1 0.000129556 -0.000000009 -0.000091770 10 1 0.000156891 -0.000000014 -0.000090789 11 1 -0.000157414 -0.000000007 -0.000089920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672553 RMS 0.000206271 Leave Link 716 at Tue Jul 29 00:58:27 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Leave Link 106 at Tue Jul 29 00:58:38 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8814094081 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 00:58:49 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0. NRdTot= 902 NPtTot= 241216 NUsed= 247575 NTot= 247607 NSgBfM= 64 64 64 64. Leave Link 302 at Tue Jul 29 00:59:01 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 203.6666562622 hartrees. Leave Link 303 at Tue Jul 29 00:59:12 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Jul 29 00:59:23 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 247574 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 4131197. IEnd= 279712 IEndB= 279712 NGot=1009254400 MDV=1006831235 LenX=1006831235 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.241406705108 DIIS: error= 1.27D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.241406705108 IErMin= 1 ErrMin= 1.27D-03 ErrMax= 1.27D-03 EMaxC= 1.00D-01 BMatC= 4.04D-05 BMatP= 4.04D-05 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.219 Goal= None Shift= 0.000 GapD= 0.219 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=6.04D-04 MaxDP=4.24D-03 OVMax= 1.10D-02 Cycle 2 Pass 1 IDiag 1: E= -248.241387775711 Delta-E= 0.000018929397 Rises=F Damp=F DIIS: error= 2.11D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -248.241406705108 IErMin= 1 ErrMin= 1.27D-03 ErrMax= 2.11D-03 EMaxC= 1.00D-01 BMatC= 9.57D-05 BMatP= 4.04D-05 IDIUse=3 WtCom= 1.79D-01 WtEn= 8.21D-01 Coeff-Com: 0.630D+00 0.370D+00 Coeff-En: 0.545D+00 0.455D+00 Coeff: 0.560D+00 0.440D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=2.78D-04 MaxDP=3.68D-03 DE= 1.89D-05 OVMax= 6.91D-03 Cycle 3 Pass 1 IDiag 1: E= -248.241500387864 Delta-E= -0.000112612152 Rises=F Damp=F DIIS: error= 7.69D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.241500387864 IErMin= 3 ErrMin= 7.69D-04 ErrMax= 7.69D-04 EMaxC= 1.00D-01 BMatC= 1.68D-05 BMatP= 4.04D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.69D-03 Coeff-Com: 0.163D+00 0.281D+00 0.556D+00 Coeff-En: 0.000D+00 0.134D+00 0.866D+00 Coeff: 0.161D+00 0.280D+00 0.559D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=6.36D-05 MaxDP=1.34D-03 DE=-1.13D-04 OVMax= 1.60D-03 Cycle 4 Pass 1 IDiag 1: E= -248.241517118339 Delta-E= -0.000016730475 Rises=F Damp=F DIIS: error= 8.29D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.241517118339 IErMin= 4 ErrMin= 8.29D-05 ErrMax= 8.29D-05 EMaxC= 1.00D-01 BMatC= 4.31D-07 BMatP= 1.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.687D-01 0.134D+00 0.282D+00 0.515D+00 Coeff: 0.687D-01 0.134D+00 0.282D+00 0.515D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=2.33D-04 DE=-1.67D-05 OVMax= 2.72D-04 Cycle 5 Pass 1 IDiag 1: E= -248.241517502943 Delta-E= -0.000000384604 Rises=F Damp=F DIIS: error= 2.73D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.241517502943 IErMin= 5 ErrMin= 2.73D-05 ErrMax= 2.73D-05 EMaxC= 1.00D-01 BMatC= 5.11D-08 BMatP= 4.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-02 0.734D-02 0.140D-01 0.258D+00 0.719D+00 Coeff: 0.148D-02 0.734D-02 0.140D-01 0.258D+00 0.719D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=3.59D-06 MaxDP=6.62D-05 DE=-3.85D-07 OVMax= 6.40D-05 Cycle 6 Pass 1 IDiag 1: E= -248.241517550963 Delta-E= -0.000000048020 Rises=F Damp=F DIIS: error= 3.62D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.241517550963 IErMin= 6 ErrMin= 3.62D-06 ErrMax= 3.62D-06 EMaxC= 1.00D-01 BMatC= 7.86D-10 BMatP= 5.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-03 0.964D-03 0.198D-03 0.980D-01 0.288D+00 0.613D+00 Coeff: -0.481D-03 0.964D-03 0.198D-03 0.980D-01 0.288D+00 0.613D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=6.73D-07 MaxDP=7.89D-06 DE=-4.80D-08 OVMax= 1.03D-05 Cycle 7 Pass 1 IDiag 1: E= -248.241517551931 Delta-E= -0.000000000967 Rises=F Damp=F DIIS: error= 7.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.241517551931 IErMin= 7 ErrMin= 7.02D-07 ErrMax= 7.02D-07 EMaxC= 1.00D-01 BMatC= 3.38D-11 BMatP= 7.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-03-0.220D-03-0.120D-02 0.978D-02 0.276D-01 0.191D+00 Coeff-Com: 0.773D+00 Coeff: -0.234D-03-0.220D-03-0.120D-02 0.978D-02 0.276D-01 0.191D+00 Coeff: 0.773D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=1.68D-06 DE=-9.67D-10 OVMax= 2.73D-06 Cycle 8 Pass 1 IDiag 1: E= -248.241517551966 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 2.31D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.241517551966 IErMin= 8 ErrMin= 2.31D-07 ErrMax= 2.31D-07 EMaxC= 1.00D-01 BMatC= 4.45D-12 BMatP= 3.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-03-0.137D-03-0.606D-03 0.280D-02 0.731D-02 0.873D-01 Coeff-Com: 0.416D+00 0.487D+00 Coeff: -0.106D-03-0.137D-03-0.606D-03 0.280D-02 0.731D-02 0.873D-01 Coeff: 0.416D+00 0.487D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=3.72D-08 MaxDP=9.09D-07 DE=-3.55D-11 OVMax= 1.02D-06 Cycle 9 Pass 1 IDiag 1: E= -248.241517551970 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 5.39D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -248.241517551970 IErMin= 9 ErrMin= 5.39D-08 ErrMax= 5.39D-08 EMaxC= 1.00D-01 BMatC= 1.36D-13 BMatP= 4.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.421D-05-0.124D-04 0.347D-04-0.366D-03-0.132D-02-0.237D-02 Coeff-Com: -0.369D-02 0.124D+00 0.884D+00 Coeff: 0.421D-05-0.124D-04 0.347D-04-0.366D-03-0.132D-02-0.237D-02 Coeff: -0.369D-02 0.124D+00 0.884D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=8.59D-09 MaxDP=8.24D-08 DE=-4.43D-12 OVMax= 1.13D-07 SCF Done: E(RB+HF-LYP) = -248.241517552 A.U. after 9 cycles Convg = 0.8591D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466897692574D+02 PE=-9.834311361625D+02 EE= 2.848331930910D+02 Leave Link 502 at Tue Jul 29 00:59:48 2008, MaxMem= 1009254400 cpu: 52.6 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Tue Jul 29 00:59:58 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 11. Will process 12 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Tue Jul 29 01:00:09 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 11. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jul 29 01:00:20 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 11. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254310. G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=1. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=1. Leave Link 1110 at Tue Jul 29 01:01:11 2008, MaxMem= 1009254400 cpu: 157.0 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 2968032. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.62D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671643D+02 2 -0.872621D-03 0.230149D+02 3 -0.605759D-02 -0.173986D-02 0.620557D+02 Isotropic polarizability for W= 0.000000 50.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jul 29 01:01:51 2008, MaxMem= 1009254400 cpu: 84.7 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33423 -10.23156 -10.23155 -10.21769 -10.20970 Alpha occ. eigenvalues -- -10.20968 -0.94757 -0.80689 -0.76645 -0.63278 Alpha occ. eigenvalues -- -0.63039 -0.53019 -0.48155 -0.47517 -0.43625 Alpha occ. eigenvalues -- -0.40554 -0.39615 -0.36911 -0.28831 -0.26818 Alpha occ. eigenvalues -- -0.24748 Alpha virt. eigenvalues -- -0.03149 -0.02069 0.12511 0.14564 0.14969 Alpha virt. eigenvalues -- 0.15572 0.17789 0.17988 0.21447 0.23855 Alpha virt. eigenvalues -- 0.27308 0.27550 0.29512 0.31526 0.35082 Alpha virt. eigenvalues -- 0.35820 0.36604 0.38569 0.41121 0.42012 Alpha virt. eigenvalues -- 0.44341 0.44521 0.45692 0.49051 0.50946 Alpha virt. eigenvalues -- 0.57156 0.62337 0.64644 0.66593 0.67511 Alpha virt. eigenvalues -- 0.70988 0.71530 0.90251 1.05838 1.06812 Alpha virt. eigenvalues -- 1.07765 1.09981 1.15009 1.19512 1.21550 Alpha virt. eigenvalues -- 1.37264 1.44817 1.66869 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.173053 -0.036368 0.523847 0.523845 -0.045664 -0.045662 2 C -0.036368 5.022946 -0.097795 -0.097792 0.533042 0.533042 3 C 0.523847 -0.097795 5.408933 -0.229536 0.403121 -0.039790 4 C 0.523845 -0.097792 -0.229536 5.408918 -0.039789 0.403125 5 C -0.045664 0.533042 0.403121 -0.039789 5.161917 -0.051697 6 C -0.045662 0.533042 -0.039790 0.403125 -0.051697 5.161891 7 H -0.000293 0.326355 0.003801 0.003801 -0.025015 -0.025012 8 H -0.033373 0.004854 0.334405 0.008529 -0.059834 -0.002072 9 H -0.033373 0.004854 0.008529 0.334410 -0.002072 -0.059831 10 H 0.003494 -0.013789 -0.012524 0.001681 0.299286 0.004900 11 H 0.003494 -0.013791 0.001681 -0.012524 0.004900 0.299292 7 8 9 10 11 1 N -0.000293 -0.033373 -0.033373 0.003494 0.003494 2 C 0.326355 0.004854 0.004854 -0.013789 -0.013791 3 C 0.003801 0.334405 0.008529 -0.012524 0.001681 4 C 0.003801 0.008529 0.334410 0.001681 -0.012524 5 C -0.025015 -0.059834 -0.002072 0.299286 0.004900 6 C -0.025012 -0.002072 -0.059831 0.004900 0.299292 7 H 0.478524 -0.000081 -0.000081 -0.001781 -0.001781 8 H -0.000081 0.512992 0.000035 0.003541 0.000006 9 H -0.000081 0.000035 0.512968 0.000006 0.003540 10 H -0.001781 0.003541 0.000006 0.484919 -0.000076 11 H -0.001781 0.000006 0.003540 -0.000076 0.484897 Mulliken atomic charges: 1 1 N -0.033001 2 C -0.165556 3 C -0.304672 4 C -0.304668 5 C -0.178196 6 C -0.178187 7 H 0.241562 8 H 0.230998 9 H 0.231016 10 H 0.230344 11 H 0.230361 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.033001 2 C 0.076006 3 C -0.073674 4 C -0.073652 5 C 0.052147 6 C 0.052174 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.347027 2 C 0.061081 3 C 0.135847 4 C 0.135855 5 C -0.102527 6 C -0.102521 7 H 0.054281 8 H 0.029066 9 H 0.029084 10 H 0.053422 11 H 0.053439 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.347027 2 C 0.115362 3 C 0.164913 4 C 0.164939 5 C -0.049105 6 C -0.049082 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 743.2836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0032 Y= -0.0001 Z= 2.9765 Tot= 2.9765 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4325 YY= -38.1941 ZZ= -28.2020 XY= -0.0002 XZ= -0.0084 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1770 YY= -6.5846 ZZ= 3.4075 XY= -0.0002 XZ= -0.0084 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0804 YYY= 0.0056 ZZZ= -118.8780 XYY= 0.0375 XXY= 0.0014 XXZ= -42.0898 XZZ= 0.0342 YZZ= -0.0001 YYZ= -55.8187 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.5122 YYYY= -41.9851 ZZZZ= -584.2436 XXXY= 0.0013 XXXZ= 0.1327 YYYX= 0.0027 YYYZ= 0.0140 ZZZX= 0.1247 ZZZY= 0.0055 XXYY= -59.4284 XXZZ= -139.9763 YYZZ= -139.2536 XXYZ= 0.0029 YYXZ= 0.0569 ZZXY= 0.0000 N-N= 2.036666562622D+02 E-N=-9.834311346791D+02 KE= 2.466897692574D+02 Exact polarizability: 67.164 -0.001 23.015 -0.006 -0.002 62.056 Approx polarizability: 110.404 -0.002 29.057 -0.004 -0.003 106.557 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 01:02:02 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole = 1.24484298D-03-5.03143819D-05 1.17106218D+00 Polarizability= 6.71642507D+01-8.72621248D-04 2.30149077D+01 -6.05758997D-03-1.73985970D-03 6.20557406D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000095 0.000000011 -0.000716340 2 6 0.000000297 -0.000000025 0.000386185 3 6 -0.000086124 -0.000000025 0.000412004 4 6 0.000085777 -0.000000028 0.000410675 5 6 0.000190685 0.000000002 -0.000331646 6 6 -0.000191398 0.000000009 -0.000329996 7 1 -0.000000421 0.000000019 -0.000187656 8 1 0.000139467 0.000000007 0.000078722 9 1 -0.000138906 0.000000012 0.000079558 10 1 -0.000149599 0.000000012 0.000099593 11 1 0.000150127 0.000000006 0.000098901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716340 RMS 0.000210227 Leave Link 716 at Tue Jul 29 01:02:13 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Max difference between analytic and numerical Dipole moment IMax= 3 EMax= 1.20D-05 Max difference between off-diagonal Polarizability IMax= 1 JMax= 3 EMax= 1.78D-04 Max difference between analytic and numerical Polarizability IMax= 1 EMax= 7.65D-04 Max difference between off-diagonal HyperPolarizability IMax= 1 JMax= 1 KMax= 3 EMax= 8.05D-03 Final packed hyperpolarizability: K= 1 block: 1 1 0.496202D-01 K= 2 block: 1 2 1 -0.602098D-03 2 0.586670D-02 -0.659684D-03 K= 3 block: 1 2 3 1 0.138804D+02 2 -0.170418D-03 0.492648D+01 3 -0.845618D-02 -0.394041D-03 0.206438D+02 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 3 KMax= 1 EMax= 1.53D-03 Leave Link 106 at Tue Jul 29 01:02:24 2008, MaxMem= 1009254400 cpu: 1.3 (Enter /share/apps//g03/l716.exe) Dipole = 1.25633483D-03-4.70307187D-05 1.05375894D+00 Polarizability= 6.71891984D+01-8.72932090D-04 2.30234568D+01 -6.07150267D-03-1.74302266D-03 6.20935134D+01 HyperPolar = 4.96201957D-02-6.02097998D-04 5.86669966D-03 -6.59684275D-04 1.38804138D+01-1.70417590D-04 4.92647851D+00-8.45617662D-03-3.94041388D-04 2.06438286D+01 Full mass-weighted force constant matrix: Low frequencies --- -5.7642 -5.2543 -4.2761 -0.0010 -0.0007 -0.0002 Low frequencies --- 388.3001 427.9315 615.3133 Diagonal vibrational polarizability: 0.6929827 6.1806010 0.9831855 Diagonal vibrational hyperpolarizability: -0.0184125 0.0005255 7.0290387 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 -- 388.3001 427.9315 615.3133 Red. masses -- 2.4863 3.6521 7.2647 Frc consts -- 0.2209 0.3940 1.6205 IR Inten -- 0.0000 3.9758 2.8727 Raman Activ -- 0.0285 0.6527 5.7047 Depolar (P) -- 0.7500 0.7500 0.7452 Depolar (U) -- 0.8571 0.8571 0.8540 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.27 0.00 0.00 0.00 0.41 2 6 0.00 0.00 0.00 0.00 0.27 0.00 0.00 0.00 -0.40 3 6 0.00 0.18 0.00 0.00 -0.12 0.00 0.21 0.00 0.02 4 6 0.00 -0.18 0.00 0.00 -0.12 0.00 -0.21 0.00 0.02 5 6 0.00 -0.19 0.00 0.00 -0.16 0.00 0.24 0.00 -0.04 6 6 0.00 0.19 0.00 0.00 -0.16 0.00 -0.24 0.00 -0.04 7 1 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 -0.40 8 1 0.00 0.51 0.00 0.00 -0.24 0.00 0.02 0.00 -0.27 9 1 0.00 -0.51 0.00 0.00 -0.24 0.00 -0.02 0.00 -0.27 10 1 0.00 -0.41 0.00 0.00 -0.32 0.00 0.08 0.00 0.26 11 1 0.00 0.41 0.00 0.00 -0.32 0.00 -0.08 0.00 0.26 4 5 6 A A A Frequencies -- 669.1001 735.8459 778.7749 Red. masses -- 6.4223 1.3737 2.1548 Frc consts -- 1.6940 0.4382 0.7700 IR Inten -- 0.7113 88.7589 26.4577 Raman Activ -- 7.9630 0.0999 0.3946 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 0.14 0.00 0.00 0.00 0.07 0.00 0.00 -0.16 0.00 2 6 -0.16 0.00 0.00 0.00 -0.02 0.00 0.00 0.16 0.00 3 6 0.23 0.00 -0.23 0.00 -0.05 0.00 0.00 0.15 0.00 4 6 0.23 0.00 0.23 0.00 -0.05 0.00 0.00 0.15 0.00 5 6 -0.24 0.00 -0.24 0.00 0.10 0.00 0.00 -0.07 0.00 6 6 -0.24 0.00 0.24 0.00 0.10 0.00 0.00 -0.07 0.00 7 1 0.26 0.00 0.00 0.00 -0.55 0.00 0.00 -0.26 0.00 8 1 0.28 0.00 -0.15 0.00 -0.50 0.00 0.00 -0.01 0.00 9 1 0.28 0.00 0.15 0.00 -0.50 0.00 0.00 -0.01 0.00 10 1 -0.34 0.00 -0.05 0.00 -0.29 0.00 0.00 -0.64 0.00 11 1 -0.34 0.00 0.06 0.00 -0.29 0.00 0.00 -0.64 0.00 7 8 9 A A A Frequencies -- 919.7950 966.0672 988.8240 Red. masses -- 1.2472 1.3485 6.6273 Frc consts -- 0.6217 0.7415 3.8179 IR Inten -- 0.0000 0.3421 3.9476 Raman Activ -- 0.0171 0.0356 33.4509 Depolar (P) -- 0.7500 0.7500 0.1131 Depolar (U) -- 0.8571 0.8571 0.2032 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.43 2 6 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 0.01 3 6 0.00 0.07 0.00 0.00 0.10 0.00 -0.13 0.00 -0.01 4 6 0.00 -0.07 0.00 0.00 0.10 0.00 0.13 0.00 -0.01 5 6 0.00 0.08 0.00 0.00 -0.03 0.00 -0.30 0.00 -0.21 6 6 0.00 -0.08 0.00 0.00 -0.03 0.00 0.30 0.00 -0.21 7 1 0.00 0.00 0.00 0.00 0.54 0.00 0.00 0.00 -0.01 8 1 0.00 -0.42 0.00 0.00 -0.57 0.00 -0.14 0.00 0.00 9 1 0.00 0.42 0.00 0.00 -0.57 0.00 0.14 0.00 0.00 10 1 0.00 -0.56 0.00 0.00 0.13 0.00 -0.20 0.00 -0.45 11 1 0.00 0.56 0.00 0.00 0.13 0.00 0.19 0.00 -0.45 10 11 12 A A A Frequencies -- 1017.8203 1041.6784 1048.2379 Red. masses -- 1.4893 4.2825 1.3492 Frc consts -- 0.9090 2.7379 0.8735 IR Inten -- 0.0000 6.9420 0.0466 Raman Activ -- 0.8613 24.6377 0.0361 Depolar (P) -- 0.7500 0.1344 0.7500 Depolar (U) -- 0.8571 0.2369 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.37 0.00 -0.12 0.00 3 6 0.00 -0.11 0.00 0.18 0.00 -0.19 0.00 -0.03 0.00 4 6 0.00 0.11 0.00 -0.18 0.00 -0.19 0.00 -0.03 0.00 5 6 0.00 0.10 0.00 0.06 0.00 -0.02 0.00 0.09 0.00 6 6 0.00 -0.10 0.00 -0.06 0.00 -0.02 0.00 0.09 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.40 0.00 0.65 0.00 8 1 0.00 0.54 0.00 0.04 0.00 -0.44 0.00 0.20 0.00 9 1 0.00 -0.54 0.00 -0.04 0.00 -0.44 0.00 0.20 0.00 10 1 0.00 -0.43 0.00 0.18 0.00 -0.21 0.00 -0.48 0.00 11 1 0.00 0.43 0.00 -0.19 0.00 -0.21 0.00 -0.48 0.00 13 14 15 A A A Frequencies -- 1077.1062 1090.2307 1194.3928 Red. masses -- 1.8495 1.9825 1.0928 Frc consts -- 1.2642 1.3883 0.9185 IR Inten -- 0.2591 5.1493 1.1400 Raman Activ -- 0.3134 0.5867 3.0579 Depolar (P) -- 0.7500 0.5667 0.7500 Depolar (U) -- 0.8571 0.7234 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.09 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 2 6 -0.09 0.00 0.00 0.00 0.00 0.02 0.07 0.00 0.00 3 6 0.07 0.00 -0.11 -0.15 0.00 0.03 -0.01 0.00 0.00 4 6 0.07 0.00 0.11 0.15 0.00 0.03 -0.01 0.00 0.00 5 6 0.07 0.00 0.08 0.14 0.00 -0.01 -0.02 0.00 0.03 6 6 0.07 0.00 -0.08 -0.14 0.00 -0.01 -0.02 0.00 -0.03 7 1 -0.56 0.00 0.00 0.00 0.00 0.03 0.69 0.00 0.00 8 1 -0.11 0.00 -0.39 -0.22 0.00 -0.08 -0.06 0.00 -0.07 9 1 -0.11 0.00 0.39 0.22 0.00 -0.08 -0.06 0.00 0.07 10 1 -0.07 0.00 0.37 0.40 0.00 -0.49 -0.24 0.00 0.44 11 1 -0.07 0.00 -0.36 -0.40 0.00 -0.49 -0.24 0.00 -0.44 16 17 18 A A A Frequencies -- 1248.8650 1307.3576 1394.3114 Red. masses -- 1.2778 9.4704 1.1961 Frc consts -- 1.1742 9.5369 1.3701 IR Inten -- 2.3524 0.0424 0.0031 Raman Activ -- 8.9533 2.2348 0.5232 Depolar (P) -- 0.6922 0.7500 0.7500 Depolar (U) -- 0.8181 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.02 0.42 0.00 0.00 0.06 0.00 0.00 2 6 0.00 0.00 0.00 0.28 0.00 0.00 -0.07 0.00 0.00 3 6 0.09 0.00 0.05 -0.24 0.00 -0.32 0.02 0.00 0.04 4 6 -0.09 0.00 0.05 -0.23 0.00 0.32 0.02 0.00 -0.04 5 6 0.00 0.00 -0.04 -0.14 0.00 0.25 -0.02 0.00 0.03 6 6 0.00 0.00 -0.04 -0.14 0.00 -0.25 -0.02 0.00 -0.03 7 1 0.00 0.00 -0.01 -0.43 0.00 0.00 0.34 0.00 0.00 8 1 0.35 0.00 0.44 -0.04 0.00 -0.07 -0.33 0.00 -0.49 9 1 -0.35 0.00 0.44 -0.04 0.00 0.07 -0.33 0.00 0.49 10 1 0.18 0.00 -0.38 0.08 0.00 -0.16 0.14 0.00 -0.26 11 1 -0.18 0.00 -0.38 0.08 0.00 0.16 0.14 0.00 0.26 19 20 21 A A A Frequencies -- 1469.3350 1498.6582 1613.3364 Red. masses -- 1.9825 1.7762 5.0682 Frc consts -- 2.5217 2.3504 7.7723 IR Inten -- 31.9538 8.8482 16.8885 Raman Activ -- 0.0577 2.9272 12.4338 Depolar (P) -- 0.7500 0.6624 0.6670 Depolar (U) -- 0.8571 0.7969 0.8002 Atom AN X Y Z X Y Z X Y Z 1 7 0.13 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 -0.09 2 6 0.08 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.17 3 6 -0.06 0.00 0.09 0.10 0.00 0.09 0.06 0.00 0.25 4 6 -0.06 0.00 -0.08 -0.10 0.00 0.09 -0.06 0.00 0.25 5 6 0.01 0.00 -0.14 -0.09 0.00 0.06 0.09 0.00 -0.30 6 6 0.01 0.00 0.14 0.09 0.00 0.06 -0.09 0.00 -0.30 7 1 -0.56 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.20 8 1 -0.29 0.00 -0.24 -0.27 0.00 -0.48 -0.27 0.00 -0.19 9 1 -0.29 0.00 0.24 0.27 0.00 -0.48 0.27 0.00 -0.19 10 1 -0.25 0.00 0.31 0.13 0.00 -0.37 -0.27 0.00 0.34 11 1 -0.25 0.00 -0.31 -0.13 0.00 -0.37 0.27 0.00 0.34 22 23 24 A A A Frequencies -- 1615.5913 3197.6337 3200.0788 Red. masses -- 5.5952 1.0872 1.0877 Frc consts -- 8.6046 6.5494 6.5627 IR Inten -- 5.3731 0.1632 13.8758 Raman Activ -- 10.5245 33.4970 102.1242 Depolar (P) -- 0.7500 0.4040 0.7500 Depolar (U) -- 0.8571 0.5755 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.41 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 3 6 0.18 0.00 0.10 -0.03 0.00 0.02 -0.04 0.00 0.03 4 6 0.18 0.00 -0.10 0.03 0.00 0.02 -0.04 0.00 -0.03 5 6 -0.22 0.00 0.08 0.03 0.00 0.02 0.02 0.00 0.01 6 6 -0.22 0.00 -0.08 -0.03 0.00 0.02 0.02 0.00 -0.01 7 1 -0.57 0.00 0.00 0.00 0.00 0.54 0.00 0.00 0.00 8 1 -0.07 0.00 -0.27 0.34 0.00 -0.22 0.53 0.00 -0.35 9 1 -0.06 0.00 0.27 -0.34 0.00 -0.22 0.53 0.00 0.34 10 1 -0.10 0.00 -0.22 -0.39 0.00 -0.21 -0.28 0.00 -0.14 11 1 -0.09 0.00 0.22 0.39 0.00 -0.21 -0.28 0.00 0.15 25 26 27 A A A Frequencies -- 3210.1429 3226.5626 3239.7491 Red. masses -- 1.0941 1.0965 1.1026 Frc consts -- 6.6430 6.7260 6.8188 IR Inten -- 15.8833 51.0012 7.2022 Raman Activ -- 66.0571 7.2301 294.9206 Depolar (P) -- 0.4891 0.7500 0.0985 Depolar (U) -- 0.6569 0.8571 0.1794 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 0.00 0.00 0.00 2 6 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.05 3 6 -0.04 0.00 0.03 0.02 0.00 -0.02 -0.02 0.00 0.02 4 6 0.04 0.00 0.03 0.02 0.00 0.02 0.02 0.00 0.02 5 6 0.00 0.00 -0.01 0.05 0.00 0.03 -0.05 0.00 -0.02 6 6 0.00 0.00 -0.01 0.05 0.00 -0.03 0.04 0.00 -0.02 7 1 0.00 0.00 -0.68 0.01 0.00 0.00 0.00 0.00 0.50 8 1 0.43 0.00 -0.28 -0.26 0.00 0.17 0.22 0.00 -0.15 9 1 -0.43 0.00 -0.28 -0.26 0.00 -0.17 -0.22 0.00 -0.15 10 1 0.05 0.00 0.03 -0.56 0.00 -0.30 0.48 0.00 0.26 11 1 -0.05 0.00 0.03 -0.56 0.00 0.30 -0.48 0.00 0.26 ------------------- - 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 Molecular mass: 79.04220 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 306.55876 315.68947 622.24824 X 0.00119 1.00000 0.00002 Y -0.00004 -0.00002 1.00000 Z 1.00000 -0.00119 0.00004 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28254 0.27436 0.13919 Rotational constants (GHZ): 5.88710 5.71682 2.90036 Zero-point vibrational energy 234354.7 (Joules/Mol) 56.01211 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 558.68 615.70 885.30 962.68 1058.72 (Kelvin) 1120.48 1323.38 1389.95 1422.70 1464.41 1498.74 1508.18 1549.71 1568.60 1718.46 1796.84 1880.99 2006.10 2114.04 2156.23 2321.23 2324.47 4600.68 4604.19 4618.67 4642.30 4661.27 Zero-point correction= 0.089261 (Hartree/Particle) Thermal correction to Energy= 0.093505 Thermal correction to Enthalpy= 0.094449 Thermal correction to Gibbs Free Energy= 0.061844 Sum of electronic and zero-point Energies= -248.150154 Sum of electronic and thermal Energies= -248.145911 Sum of electronic and thermal Enthalpies= -248.144966 Sum of electronic and thermal Free Energies= -248.177571 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 58.675 15.986 68.623 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.017 Rotational 0.889 2.981 25.602 Vibrational 56.898 10.024 4.004 Vibration 1 0.756 1.495 1.007 Vibration 2 0.789 1.409 0.865 Vibration 3 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.357852D-28 -28.446296 -65.500017 Total V=0 0.408148D+13 12.610818 29.037480 Vib (Bot) 0.147484D-40 -40.831255 -94.017439 Vib (Bot) 1 0.462913D+00 -0.334500 -0.770216 Vib (Bot) 2 0.407821D+00 -0.389530 -0.896926 Vib (Bot) 3 0.238843D+00 -0.621887 -1.431947 Vib (V=0) 0.168213D+01 0.225859 0.520059 Vib (V=0) 1 0.118139D+01 0.072392 0.166689 Vib (V=0) 2 0.114523D+01 0.058892 0.135603 Vib (V=0) 3 0.105412D+01 0.022889 0.052704 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276213D+08 7.441244 17.134097 Rotational 0.878446D+05 4.943715 11.383325 pyrZM IR Spectrum 33333 11 11 1 1 1 1 11111 22221 66 44 3 3 2 1 00000999 7 7 6 6 43 42109 11 96 9 0 4 9 97441862 7 3 6 1 28 07008 63 99 4 7 9 4 07828960 9 6 9 5 88 XXXXX XX XX X X XX X XX X X X X X XXXX X XX X X X XXX X X X X XX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X pyrZM Raman Spectrum 33333 11 11 1 1 1 1 11111 22221 66 44 3 3 2 1 00000999 7 7 6 6 43 42109 11 96 9 0 4 9 97441862 7 3 6 1 28 07008 63 99 4 7 9 4 07828960 9 6 9 5 88 XXXXX XX XX X X X X XX XXX X X X X X X XXX X X X XX X XX X X X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000085 0.000000002 -0.000000055 2 6 0.000000042 0.000000002 -0.000000006 3 6 0.000000012 -0.000000002 -0.000000045 4 6 -0.000000131 -0.000000001 -0.000000118 5 6 0.000000017 0.000000000 0.000000016 6 6 -0.000000025 0.000000000 0.000000194 7 1 0.000000025 -0.000000002 0.000000007 8 1 -0.000000021 0.000000001 -0.000000020 9 1 -0.000000013 0.000000001 0.000000026 10 1 0.000000015 -0.000000001 -0.000000029 11 1 -0.000000005 -0.000000001 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000194 RMS 0.000000052 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.640919D+00 2 -0.106852D-04 0.993705D-01 3 -0.321402D-03 -0.121093D-04 0.371057D+00 4 -0.800502D-01 0.136321D-05 0.100183D-03 0.667210D+00 5 0.136115D-05 -0.109438D-01 0.000000D+00 -0.102641D-04 0.148904D+00 6 0.100437D-03 0.000000D+00 0.407749D-02 0.109445D-03 -0.272255D-04 7 -0.278166D+00 0.813470D-05 -0.909200D-01 0.402431D-01 -0.214130D-05 8 0.764141D-05 -0.712168D-01 0.590529D-05 -0.390298D-05 0.101878D-01 9 -0.797445D-01 0.567721D-05 -0.163329D+00 0.741369D-01 0.000000D+00 10 -0.277757D+00 0.000000D+00 0.911918D-01 0.399830D-01 0.000000D+00 11 0.000000D+00 -0.712167D-01 0.232628D-05 0.272791D-05 0.101876D-01 12 0.800168D-01 0.254276D-05 -0.163735D+00 -0.742982D-01 0.314660D-05 13 0.267390D-01 0.166523D-05 -0.381489D-01 -0.289532D+00 -0.120877D-05 14 0.405530D-05 0.248378D-01 0.316807D-05 0.134021D-05 -0.686082D-01 15 -0.918621D-01 0.423607D-05 -0.293563D-01 0.676803D-01 0.390009D-05 16 0.270481D-01 -0.173975D-05 0.380152D-01 -0.289991D+00 0.995179D-05 17 -0.413292D-05 0.248379D-01 0.167959D-05 0.740399D-05 -0.686082D-01 18 0.917277D-01 0.000000D+00 -0.296662D-01 -0.674324D-01 0.655882D-05 19 -0.776688D-03 0.000000D+00 0.185206D-05 -0.587191D-01 0.000000D+00 20 0.000000D+00 -0.408086D-02 0.000000D+00 0.000000D+00 -0.428031D-01 21 0.182989D-05 0.000000D+00 0.768871D-03 -0.343744D-03 0.135794D-04 22 -0.308822D-01 0.000000D+00 0.919514D-02 0.115417D-02 0.000000D+00 23 0.153263D-05 -0.398834D-02 0.000000D+00 0.000000D+00 0.699148D-02 24 -0.224344D-01 0.000000D+00 0.112208D-01 -0.158537D-02 0.000000D+00 25 -0.308505D-01 0.000000D+00 -0.909480D-02 0.116115D-02 0.000000D+00 26 0.000000D+00 -0.398832D-02 0.000000D+00 0.000000D+00 0.699146D-02 27 0.225347D-01 -0.112243D-05 0.111890D-01 0.157043D-02 0.000000D+00 28 0.188844D-02 0.000000D+00 0.408475D-03 -0.157281D-01 0.113719D-05 29 0.000000D+00 0.819433D-02 0.000000D+00 0.000000D+00 0.385062D-02 30 -0.348364D-03 0.000000D+00 -0.611293D-02 0.180285D-01 0.000000D+00 31 0.188826D-02 0.000000D+00 -0.427547D-03 -0.157308D-01 0.000000D+00 32 0.000000D+00 0.819435D-02 0.000000D+00 0.119078D-05 0.385060D-02 33 0.329285D-03 0.000000D+00 -0.611278D-02 -0.179660D-01 0.000000D+00 6 7 8 9 10 6 0.758840D+00 7 0.347713D-01 0.729956D+00 8 0.100250D-05 -0.828896D-05 0.162263D+00 9 -0.276408D-01 -0.655175D-01 -0.216639D-04 0.676977D+00 10 -0.349337D-01 -0.899551D-01 0.266595D-05 -0.173249D-01 0.730264D+00 11 0.236898D-05 0.109644D-05 0.570261D-02 -0.179573D-05 -0.141541D-04 12 -0.273794D-01 0.176667D-01 -0.248490D-05 0.535438D-01 0.653931D-01 13 0.124948D+00 -0.133564D+00 0.254027D-05 -0.308815D-01 -0.174079D-01 14 0.276837D-05 0.000000D+00 -0.746829D-01 0.118940D-04 -0.166031D-05 15 -0.185944D+00 0.324703D-01 0.106367D-04 -0.327466D+00 0.401589D-01 16 -0.124699D+00 -0.175631D-01 0.122862D-05 -0.246384D-01 -0.133565D+00 17 0.769262D-05 0.192452D-05 -0.108330D-01 0.249115D-05 0.263482D-05 18 -0.185486D+00 -0.402499D-01 0.279710D-05 -0.557624D-01 -0.329331D-01 19 -0.343707D-03 -0.476650D-02 0.000000D+00 0.228852D-02 -0.477820D-02 20 0.135742D-04 0.000000D+00 0.858717D-02 0.000000D+00 0.000000D+00 21 -0.347175D+00 0.265068D-02 0.000000D+00 0.119011D-02 -0.263649D-02 22 -0.135484D-02 -0.247255D+00 -0.194583D-05 0.134579D+00 -0.164179D-02 23 0.000000D+00 -0.210164D-05 -0.420261D-01 0.216652D-05 0.000000D+00 24 -0.510469D-02 0.138093D+00 0.209811D-05 -0.150259D+00 -0.486823D-02 25 0.133996D-02 -0.162570D-02 0.000000D+00 0.190672D-02 -0.247905D+00 26 0.000000D+00 0.000000D+00 0.106436D-01 0.000000D+00 0.102199D-04 27 -0.511159D-02 0.487244D-02 0.000000D+00 0.155481D-03 -0.137860D+00 28 -0.168266D-01 0.203553D-02 0.000000D+00 0.618101D-02 0.667708D-03 29 0.000000D+00 0.140088D-05 0.176151D-02 0.000000D+00 0.000000D+00 30 0.104604D-01 -0.315067D-01 0.000000D+00 -0.628401D-02 0.232593D-02 31 0.168891D-01 0.659837D-03 0.000000D+00 -0.985698D-03 0.209583D-02 32 0.000000D+00 0.000000D+00 -0.386556D-03 0.000000D+00 -0.141185D-05 33 0.104631D-01 -0.233015D-02 0.000000D+00 -0.112493D-02 0.314867D-01 11 12 13 14 15 11 0.162263D+00 12 -0.242411D-04 0.676662D+00 13 0.000000D+00 0.245460D-01 0.744400D+00 14 -0.108329D-01 0.152643D-05 -0.135904D-04 0.141645D+00 15 0.121838D-05 -0.559167D-01 0.376462D-01 -0.246802D-04 0.677944D+00 16 0.000000D+00 0.304188D-01 -0.536398D-01 0.000000D+00 0.159691D-01 17 -0.746830D-01 0.106797D-04 0.190095D-05 0.720644D-02 -0.291436D-05 18 0.119288D-04 -0.327460D+00 -0.156854D-01 -0.228626D-05 0.654673D-01 19 0.000000D+00 -0.227429D-02 0.432796D-02 -0.127294D-05 0.291190D-01 20 0.858716D-02 0.000000D+00 0.000000D+00 0.563746D-02 0.000000D+00 21 0.000000D+00 0.120191D-02 -0.593044D-02 0.000000D+00 -0.987713D-02 22 0.000000D+00 -0.190245D-02 0.474109D-02 0.000000D+00 -0.639695D-02 23 0.106437D-01 0.000000D+00 -0.116967D-05 0.698864D-02 0.000000D+00 24 0.000000D+00 0.171663D-03 0.272070D-01 0.000000D+00 -0.100836D-01 25 0.100646D-04 -0.134347D+00 0.462384D-04 0.000000D+00 0.326350D-03 26 -0.420262D-01 0.745298D-05 0.000000D+00 -0.597999D-03 0.000000D+00 27 0.752380D-05 -0.149610D+00 0.117220D-02 0.000000D+00 -0.302885D-03 28 0.000000D+00 0.981468D-03 -0.283645D+00 0.102401D-04 -0.121535D+00 29 -0.386559D-03 0.000000D+00 0.102174D-04 -0.398620D-01 0.613259D-05 30 0.000000D+00 -0.113284D-02 -0.121046D+00 0.612404D-05 -0.123455D+00 31 0.000000D+00 -0.620112D-02 -0.246525D-02 0.000000D+00 -0.357580D-02 32 0.176153D-02 0.000000D+00 0.000000D+00 0.826833D-02 0.000000D+00 33 0.000000D+00 -0.634422D-02 -0.382707D-02 0.000000D+00 -0.100974D-02 16 17 18 19 20 16 0.744219D+00 17 -0.102455D-04 0.141645D+00 18 -0.378042D-01 -0.232016D-04 0.678125D+00 19 0.427256D-02 0.132679D-05 -0.291528D-01 0.587259D-01 20 0.000000D+00 0.563749D-02 0.126800D-05 0.000000D+00 0.273732D-01 21 0.589677D-02 0.000000D+00 -0.982186D-02 0.362778D-03 -0.149794D-04 22 0.426218D-04 0.000000D+00 -0.327212D-03 0.126112D-03 0.000000D+00 23 0.000000D+00 -0.597995D-03 0.000000D+00 0.000000D+00 -0.289606D-03 24 -0.117298D-02 0.000000D+00 -0.299273D-03 0.129373D-02 0.000000D+00 25 0.469136D-02 0.000000D+00 0.636175D-02 0.123210D-03 0.000000D+00 26 0.126099D-05 0.698863D-02 0.000000D+00 0.000000D+00 -0.289606D-03 27 -0.272423D-01 0.129773D-05 -0.100338D-01 -0.129569D-02 0.000000D+00 28 -0.244755D-02 0.000000D+00 0.357921D-02 0.732550D-03 0.000000D+00 29 0.000000D+00 0.826834D-02 0.000000D+00 0.000000D+00 -0.417967D-02 30 0.383048D-02 0.000000D+00 -0.102742D-02 -0.486932D-03 0.000000D+00 31 -0.283066D+00 0.000000D+00 0.121916D+00 0.732156D-03 0.000000D+00 32 0.000000D+00 -0.398621D-01 0.134344D-05 0.000000D+00 -0.417965D-02 33 0.121426D+00 0.135403D-05 -0.124035D+00 0.487514D-03 0.000000D+00 21 22 23 24 25 21 0.363157D+00 22 -0.777807D-04 0.273888D+00 23 0.000000D+00 0.115831D-05 0.267733D-01 24 -0.699271D-03 -0.135492D+00 -0.300491D-05 0.154181D+00 25 0.758145D-04 -0.768098D-03 0.000000D+00 -0.522002D-03 0.274534D+00 26 0.000000D+00 0.000000D+00 0.504271D-03 0.000000D+00 -0.109301D-04 27 -0.696376D-03 0.524807D-03 0.000000D+00 0.409285D-03 0.135205D+00 28 0.650131D-03 0.655733D-03 0.000000D+00 -0.635864D-03 -0.610929D-04 29 0.000000D+00 0.000000D+00 -0.307086D-02 0.000000D+00 0.000000D+00 30 0.975691D-03 0.977203D-03 0.000000D+00 0.335355D-03 -0.273766D-03 31 -0.649551D-03 -0.601589D-04 0.000000D+00 0.117046D-03 0.654918D-03 32 0.000000D+00 0.000000D+00 -0.192841D-02 0.000000D+00 0.000000D+00 33 0.976088D-03 0.274216D-03 0.000000D+00 0.128093D-03 -0.977965D-03 26 27 28 29 30 26 0.267734D-01 27 -0.832690D-05 0.153536D+00 28 0.000000D+00 -0.116598D-03 0.296729D+00 29 -0.192841D-02 0.000000D+00 -0.110349D-04 0.270859D-01 30 0.000000D+00 0.129023D-03 0.127905D+00 -0.693067D-05 0.125726D+00 31 0.000000D+00 0.635104D-03 -0.827233D-03 0.000000D+00 0.594054D-03 32 -0.307086D-02 0.000000D+00 0.000000D+00 0.266751D-03 0.000000D+00 33 0.000000D+00 0.336134D-03 -0.591162D-03 0.000000D+00 0.385754D-03 31 32 33 31 0.296119D+00 32 0.000000D+00 0.270860D-01 33 -0.128312D+00 -0.189038D-05 0.126337D+00 Leave Link 716 at Tue Jul 29 01:02:35 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000176 RMS 0.000000034 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 --- 0.01613 0.01834 0.02424 0.02851 0.03075 Eigenvalues --- 0.03166 0.03768 0.04044 0.10870 0.11472 Eigenvalues --- 0.12302 0.13069 0.13371 0.19839 0.21424 Eigenvalues --- 0.22470 0.28696 0.36047 0.36110 0.36476 Eigenvalues --- 0.36602 0.36693 0.40962 0.41789 0.47627 Eigenvalues --- 0.49890 0.525521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56623 0.00000 0.00000 0.00000 0.00000 2.56623 R2 2.56623 0.00000 0.00000 0.00000 0.00000 2.56623 R3 2.66097 0.00000 0.00000 0.00000 0.00000 2.66097 R4 2.66097 0.00000 0.00000 0.00000 0.00000 2.66097 R5 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R6 2.66217 0.00000 0.00000 0.00000 0.00000 2.66217 R7 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R8 2.66217 0.00000 0.00000 0.00000 0.00000 2.66217 R9 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R10 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R11 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 A1 2.05525 0.00000 0.00000 0.00000 0.00000 2.05525 A2 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A3 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A4 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A5 2.14889 0.00000 0.00000 0.00000 0.00000 2.14889 A6 2.02377 0.00000 0.00000 0.00000 0.00000 2.02377 A7 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A8 2.14889 0.00000 0.00000 0.00000 0.00000 2.14889 A9 2.02377 0.00000 0.00000 0.00000 0.00000 2.02377 A10 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A11 2.07036 0.00000 0.00000 0.00000 0.00000 2.07036 A12 2.11622 0.00000 0.00000 0.00000 0.00000 2.11622 A13 2.09661 0.00000 0.00000 0.00000 0.00000 2.09661 A14 2.07036 0.00000 0.00000 0.00000 0.00000 2.07036 A15 2.11622 0.00000 0.00000 0.00000 0.00000 2.11622 A16 2.09661 0.00000 0.00000 0.00000 0.00000 2.09661 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000000 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-6.109899D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.358 -DE/DX = 0.0 ! ! R2 R(1,4) 1.358 -DE/DX = 0.0 ! ! R3 R(2,5) 1.4081 -DE/DX = 0.0 ! ! R4 R(2,6) 1.4081 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,5) 1.4088 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0873 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4088 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0873 -DE/DX = 0.0 ! ! R10 R(5,10) 1.0863 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0863 -DE/DX = 0.0 ! ! A1 A(3,1,4) 117.7572 -DE/DX = 0.0 ! ! A2 A(5,2,6) 118.7519 -DE/DX = 0.0 ! ! A3 A(5,2,7) 120.6241 -DE/DX = 0.0 ! ! A4 A(6,2,7) 120.624 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.1225 -DE/DX = 0.0 ! ! A6 A(1,3,8) 115.9532 -DE/DX = 0.0 ! ! A7 A(5,3,8) 120.9243 -DE/DX = 0.0 ! ! A8 A(1,4,6) 123.1225 -DE/DX = 0.0 ! ! A9 A(1,4,9) 115.9532 -DE/DX = 0.0 ! ! A10 A(6,4,9) 120.9243 -DE/DX = 0.0 ! ! A11 A(2,5,3) 118.623 -DE/DX = 0.0 ! ! A12 A(2,5,10) 121.2502 -DE/DX = 0.0 ! ! A13 A(3,5,10) 120.1268 -DE/DX = 0.0 ! ! A14 A(2,6,4) 118.623 -DE/DX = 0.0 ! ! A15 A(2,6,11) 121.2502 -DE/DX = 0.0 ! ! A16 A(4,6,11) 120.1268 -DE/DX = 0.0 ! ! D1 D(4,1,3,5) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,3,8) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,9) 180.0 -DE/DX = 0.0 ! ! D5 D(6,2,5,3) 0.0 -DE/DX = 0.0 ! ! D6 D(6,2,5,10) 180.0 -DE/DX = 0.0 ! ! D7 D(7,2,5,3) 180.0 -DE/DX = 0.0 ! ! D8 D(7,2,5,10) 0.0 -DE/DX = 0.0 ! ! D9 D(5,2,6,4) 0.0 -DE/DX = 0.0 ! ! D10 D(5,2,6,11) 180.0 -DE/DX = 0.0 ! ! D11 D(7,2,6,4) 180.0 -DE/DX = 0.0 ! ! D12 D(7,2,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(1,3,5,2) 0.0 -DE/DX = 0.0 ! ! D14 D(1,3,5,10) 180.0 -DE/DX = 0.0 ! ! D15 D(8,3,5,2) 180.0 -DE/DX = 0.0 ! ! D16 D(8,3,5,10) 0.0 -DE/DX = 0.0 ! ! D17 D(1,4,6,2) 0.0 -DE/DX = 0.0 ! ! D18 D(1,4,6,11) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,6,2) 180.0 -DE/DX = 0.0 ! ! 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BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 27 minutes 1.4 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Tue Jul 29 01:02:58 2008.