Entering Gaussian System, Link 0=/share/apps/g03/g03 Input=pyr.gjf Output=pyr.log Initial command: /share/apps//g03/l1.exe /home/vasiliy.znamenskiy/Ag10/Gau-8442.inp -scrdir=/home/vasiliy.znamenskiy/Ag10/ Entering Link 1 = /share/apps//g03/l1.exe PID= 8443. 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 28-Jul-2008 ****************************************** %mem=7700MB %nproc=4 Will use up to 4 processors via shared memory. %nosave %chk=pyr.chk ---------------------------------------------------------------------- #P b3lyp/lanl2dz Opt Pop=Regular nosymm Density=Current geom=PrintInpu tOrien Freq=Raman ---------------------------------------------------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=2110,15=1,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/22=-1,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=2110,15=1/2; 6/19=2,22=-1,28=1/1; 99//99; 2/9=2110,15=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=2110,15=1/2; 6/19=2,22=-1,28=1/1; 99/9=1/99; Leave Link 1 at Mon Jul 28 20:31:51 2008, MaxMem= 1009254400 cpu: 4.7 (Enter /share/apps//g03/l101.exe) --- pyr --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0 -0.01058 -0.00064 -2.28646 C 0 -1.17677 -0.0059 -2.99007 C 0 1.16742 0.00509 -2.97902 C 0 -1.20903 -0.00587 -4.40557 H 0 -2.09264 -0.01032 -2.40451 C 0 1.21421 0.00563 -4.39705 H 0 2.07779 0.00904 -2.38361 C 0 0.00585 0.00015 -5.11503 H 0 -2.16179 -0.01019 -4.92454 H 0 2.17151 0.01019 -4.90795 H 0 0.01008 0.00016 -6.20135 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 1 12 1 12 1 1 AtmWgt= 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 2 0 0 0 1 0 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 Atom 11 IAtWgt= 1 AtmWgt= 1.0078250 NucSpn= 1 AtZEff= 0.0000000 NQMom= 0.0000000 NMagM= 2.7928460 Leave Link 101 at Mon Jul 28 20:32:04 2008, MaxMem= 1009254400 cpu: 3.2 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.362 estimate D2E/DX2 ! ! R2 R(1,3) 1.3665 estimate D2E/DX2 ! ! R3 R(2,4) 1.4159 estimate D2E/DX2 ! ! R4 R(2,5) 1.0871 estimate D2E/DX2 ! ! R5 R(3,6) 1.4188 estimate D2E/DX2 ! ! R6 R(3,7) 1.0878 estimate D2E/DX2 ! ! R7 R(4,8) 1.4069 estimate D2E/DX2 ! ! R8 R(4,9) 1.0849 estimate D2E/DX2 ! ! R9 R(6,8) 1.4056 estimate D2E/DX2 ! ! R10 R(6,10) 1.0851 estimate D2E/DX2 ! ! R11 R(8,11) 1.0863 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.4444 estimate D2E/DX2 ! ! A2 A(1,2,4) 122.4098 estimate D2E/DX2 ! ! A3 A(1,2,5) 116.3034 estimate D2E/DX2 ! ! A4 A(4,2,5) 121.2868 estimate D2E/DX2 ! ! A5 A(1,3,6) 122.3417 estimate D2E/DX2 ! ! A6 A(1,3,7) 116.3628 estimate D2E/DX2 ! ! A7 A(6,3,7) 121.2956 estimate D2E/DX2 ! ! A8 A(2,4,8) 118.9776 estimate D2E/DX2 ! ! A9 A(2,4,9) 119.8826 estimate D2E/DX2 ! ! A10 A(8,4,9) 121.1399 estimate D2E/DX2 ! ! A11 A(3,6,8) 118.8273 estimate D2E/DX2 ! ! A12 A(3,6,10) 119.9787 estimate D2E/DX2 ! ! A13 A(8,6,10) 121.194 estimate D2E/DX2 ! ! A14 A(4,8,6) 118.9992 estimate D2E/DX2 ! ! A15 A(4,8,11) 120.5064 estimate D2E/DX2 ! ! A16 A(6,8,11) 120.4944 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0111 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -179.997 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -0.0048 estimate D2E/DX2 ! ! D4 D(2,1,3,7) -179.9913 estimate D2E/DX2 ! ! D5 D(1,2,4,8) -0.0161 estimate D2E/DX2 ! ! D6 D(1,2,4,9) 179.9991 estimate D2E/DX2 ! ! D7 D(5,2,4,8) 179.9924 estimate D2E/DX2 ! ! D8 D(5,2,4,9) 0.0076 estimate D2E/DX2 ! ! D9 D(1,3,6,8) 0.0036 estimate D2E/DX2 ! ! D10 D(1,3,6,10) -179.9949 estimate D2E/DX2 ! ! D11 D(7,3,6,8) 179.9895 estimate D2E/DX2 ! ! D12 D(7,3,6,10) -0.0091 estimate D2E/DX2 ! ! D13 D(2,4,8,6) 0.0143 estimate D2E/DX2 ! ! D14 D(2,4,8,11) 179.9905 estimate D2E/DX2 ! ! D15 D(9,4,8,6) 179.999 estimate D2E/DX2 ! ! D16 D(9,4,8,11) -0.0249 estimate D2E/DX2 ! ! D17 D(3,6,8,4) -0.0084 estimate D2E/DX2 ! ! D18 D(3,6,8,11) -179.9846 estimate D2E/DX2 ! ! D19 D(10,6,8,4) 179.9901 estimate D2E/DX2 ! ! D20 D(10,6,8,11) 0.0139 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 Mon Jul 28 20:32:16 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 -0.010579 -0.000639 -2.286463 2 6 0 -1.176767 -0.005902 -2.990074 3 6 0 1.167417 0.005092 -2.979020 4 6 0 -1.209030 -0.005867 -4.405574 5 1 0 -2.092643 -0.010320 -2.404509 6 6 0 1.214213 0.005630 -4.397045 7 1 0 2.077792 0.009039 -2.383605 8 6 0 0.005851 0.000148 -5.115025 9 1 0 -2.161793 -0.010189 -4.924544 10 1 0 2.171506 0.010192 -4.907950 11 1 0 0.010082 0.000161 -6.201352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.362017 0.000000 3 C 1.366507 2.344236 0.000000 4 C 2.434531 1.415868 2.771764 0.000000 5 H 2.085430 1.087076 3.310331 2.187476 0.000000 6 C 2.440228 2.774254 1.418797 2.423285 3.860797 7 H 2.090651 3.310617 1.087804 3.858987 4.170532 8 C 2.828610 2.431880 2.431415 1.406873 3.427927 9 H 3.404010 2.170822 3.856026 1.084945 2.520984 10 H 3.410837 3.858684 2.174624 3.417699 4.944755 11 H 3.914944 3.423588 3.423868 2.170504 4.340228 6 7 8 9 10 6 C 0.000000 7 H 2.190827 0.000000 8 C 1.405583 3.428363 0.000000 9 H 3.417005 4.942754 2.176022 0.000000 10 H 1.085106 2.526084 2.175556 4.333379 0.000000 11 H 2.169213 4.341739 1.086335 2.519402 2.518877 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): 5.8473949 5.6898553 2.8837748 Leave Link 202 at Mon Jul 28 20:32:32 2008, MaxMem= 1009254400 cpu: 3.8 (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 203.3227360047 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= 0 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 Mon Jul 28 20:32:46 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= 4816. 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= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Mon Jul 28 20:32:57 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 28 20:33:08 2008, MaxMem= 1009254400 cpu: 0.3 (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=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -248.299233486917 Leave Link 401 at Mon Jul 28 20:33:22 2008, MaxMem= 1009254400 cpu: 1.0 (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. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.118275863829 DIIS: error= 3.90D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.118275863829 IErMin= 1 ErrMin= 3.90D-02 ErrMax= 3.90D-02 EMaxC= 1.00D-01 BMatC= 8.80D-02 BMatP= 8.80D-02 IDIUse=3 WtCom= 6.10D-01 WtEn= 3.90D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.246 Goal= None Shift= 0.000 GapD= 0.246 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.37D-02 MaxDP=1.24D-01 OVMax= 1.61D-01 Cycle 2 Pass 0 IDiag 1: E= -248.176008633107 Delta-E= -0.057732769278 Rises=F Damp=T DIIS: error= 4.43D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.176008633107 IErMin= 2 ErrMin= 4.43D-03 ErrMax= 4.43D-03 EMaxC= 1.00D-01 BMatC= 3.16D-03 BMatP= 8.80D-02 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.43D-02 Coeff-Com: 0.196D-01 0.980D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.187D-01 0.981D+00 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=2.60D-03 MaxDP=2.56D-02 DE=-5.77D-02 OVMax= 9.06D-02 Cycle 3 Pass 0 IDiag 1: E= -248.236345105322 Delta-E= -0.060336472215 Rises=F Damp=F DIIS: error= 6.32D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.236345105322 IErMin= 2 ErrMin= 4.43D-03 ErrMax= 6.32D-03 EMaxC= 1.00D-01 BMatC= 2.76D-03 BMatP= 3.16D-03 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.32D-02 Coeff-Com: -0.223D-01 0.487D+00 0.536D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.209D-01 0.456D+00 0.565D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.10D-03 MaxDP=2.30D-02 DE=-6.03D-02 OVMax= 2.19D-02 Cycle 4 Pass 0 IDiag 1: E= -248.238501155881 Delta-E= -0.002156050560 Rises=F Damp=F DIIS: error= 3.65D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.238501155881 IErMin= 4 ErrMin= 3.65D-03 ErrMax= 3.65D-03 EMaxC= 1.00D-01 BMatC= 6.22D-04 BMatP= 2.76D-03 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.65D-02 Coeff-Com: -0.126D-01 0.907D-01 0.339D+00 0.582D+00 Coeff-En: 0.000D+00 0.000D+00 0.197D+00 0.803D+00 Coeff: -0.121D-01 0.874D-01 0.334D+00 0.590D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.39D-04 MaxDP=8.81D-03 DE=-2.16D-03 OVMax= 9.79D-03 Cycle 5 Pass 0 IDiag 1: E= -248.239054140021 Delta-E= -0.000552984139 Rises=F Damp=F DIIS: error= 1.17D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239054140021 IErMin= 5 ErrMin= 1.17D-03 ErrMax= 1.17D-03 EMaxC= 1.00D-01 BMatC= 4.03D-05 BMatP= 6.22D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 Coeff-Com: -0.718D-02 0.425D-01 0.199D+00 0.375D+00 0.391D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.709D-02 0.420D-01 0.197D+00 0.370D+00 0.398D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=1.36D-04 MaxDP=1.86D-03 DE=-5.53D-04 OVMax= 3.65D-03 Cycle 6 Pass 0 IDiag 1: E= -248.239100872466 Delta-E= -0.000046732446 Rises=F Damp=F DIIS: error= 2.20D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239100872466 IErMin= 6 ErrMin= 2.20D-04 ErrMax= 2.20D-04 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 4.03D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03 Coeff-Com: -0.287D-03-0.121D-02 0.122D-01 0.215D-01 0.157D+00 0.811D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.286D-03-0.121D-02 0.122D-01 0.215D-01 0.156D+00 0.812D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=2.41D-05 MaxDP=3.04D-04 DE=-4.67D-05 OVMax= 5.39D-04 Cycle 7 Pass 0 IDiag 1: E= -248.239102379354 Delta-E= -0.000001506887 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239102379354 IErMin= 7 ErrMin= 1.96D-05 ErrMax= 1.96D-05 EMaxC= 1.00D-01 BMatC= 2.57D-08 BMatP= 1.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.815D-04-0.782D-03 0.506D-02 0.798D-02 0.704D-01 0.390D+00 Coeff-Com: 0.527D+00 Coeff: -0.815D-04-0.782D-03 0.506D-02 0.798D-02 0.704D-01 0.390D+00 Coeff: 0.527D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=3.31D-06 MaxDP=8.21D-05 DE=-1.51D-06 OVMax= 1.05D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -248.239111633516 Delta-E= -0.000009254163 Rises=F Damp=F DIIS: error= 2.99D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239111633516 IErMin= 1 ErrMin= 2.99D-05 ErrMax= 2.99D-05 EMaxC= 1.00D-01 BMatC= 3.24D-08 BMatP= 3.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=3.31D-06 MaxDP=8.21D-05 DE=-9.25D-06 OVMax= 1.18D-04 Cycle 9 Pass 1 IDiag 1: E= -248.239111694308 Delta-E= -0.000000060792 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239111694308 IErMin= 2 ErrMin= 1.41D-05 ErrMax= 1.41D-05 EMaxC= 1.00D-01 BMatC= 9.56D-09 BMatP= 3.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D+00 0.728D+00 Coeff: 0.272D+00 0.728D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=3.25D-06 MaxDP=5.65D-05 DE=-6.08D-08 OVMax= 8.98D-05 Cycle 10 Pass 1 IDiag 1: E= -248.239111693900 Delta-E= 0.000000000408 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239111694308 IErMin= 2 ErrMin= 1.41D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 9.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-01 0.515D+00 0.512D+00 Coeff: -0.267D-01 0.515D+00 0.512D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=2.88D-05 DE= 4.08D-10 OVMax= 4.92D-05 Cycle 11 Pass 1 IDiag 1: E= -248.239111704802 Delta-E= -0.000000010902 Rises=F Damp=F DIIS: error= 2.73D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239111704802 IErMin= 4 ErrMin= 2.73D-06 ErrMax= 2.73D-06 EMaxC= 1.00D-01 BMatC= 2.72D-10 BMatP= 9.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-01 0.306D+00 0.319D+00 0.397D+00 Coeff: -0.219D-01 0.306D+00 0.319D+00 0.397D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=3.20D-07 MaxDP=5.06D-06 DE=-1.09D-08 OVMax= 8.85D-06 Cycle 12 Pass 1 IDiag 1: E= -248.239111705105 Delta-E= -0.000000000303 Rises=F Damp=F DIIS: error= 3.98D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239111705105 IErMin= 5 ErrMin= 3.98D-07 ErrMax= 3.98D-07 EMaxC= 1.00D-01 BMatC= 4.48D-12 BMatP= 2.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.591D-02 0.691D-01 0.742D-01 0.140D+00 0.723D+00 Coeff: -0.591D-02 0.691D-01 0.742D-01 0.140D+00 0.723D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=7.36D-08 MaxDP=1.06D-06 DE=-3.03D-10 OVMax= 1.88D-06 Cycle 13 Pass 1 IDiag 1: E= -248.239111705108 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.65D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239111705108 IErMin= 6 ErrMin= 2.65D-07 ErrMax= 2.65D-07 EMaxC= 1.00D-01 BMatC= 2.70D-12 BMatP= 4.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-02 0.186D-01 0.207D-01 0.488D-01 0.466D+00 0.448D+00 Coeff: -0.196D-02 0.186D-01 0.207D-01 0.488D-01 0.466D+00 0.448D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=3.21D-08 MaxDP=5.30D-07 DE=-2.79D-12 OVMax= 9.20D-07 Cycle 14 Pass 1 IDiag 1: E= -248.239111705111 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.53D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239111705111 IErMin= 7 ErrMin= 3.53D-08 ErrMax= 3.53D-08 EMaxC= 1.00D-01 BMatC= 9.97D-14 BMatP= 2.70D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.426D-03 0.271D-02 0.307D-02 0.711D-02 0.158D+00 0.209D+00 Coeff-Com: 0.621D+00 Coeff: -0.426D-03 0.271D-02 0.307D-02 0.711D-02 0.158D+00 0.209D+00 Coeff: 0.621D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=7.30D-09 MaxDP=1.10D-07 DE=-3.18D-12 OVMax= 1.55D-07 SCF Done: E(RB+HF-LYP) = -248.239111705 A.U. after 14 cycles Convg = 0.7304D-08 -V/T = 2.0065 S**2 = 0.0000 KE= 2.466273346019D+02 PE=-9.824749232741D+02 EE= 2.842857409624D+02 Leave Link 502 at Mon Jul 28 20:33:40 2008, MaxMem= 1009254400 cpu: 24.8 (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 -- -14.33878 -10.23807 -10.23745 -10.22423 -10.21645 Alpha occ. eigenvalues -- -10.21611 -0.94800 -0.81228 -0.76996 -0.63795 Alpha occ. eigenvalues -- -0.63483 -0.53530 -0.48557 -0.48221 -0.44130 Alpha occ. eigenvalues -- -0.41177 -0.39896 -0.37638 -0.29378 -0.27221 Alpha occ. eigenvalues -- -0.24936 Alpha virt. eigenvalues -- -0.03692 -0.02786 0.11775 0.13651 0.14353 Alpha virt. eigenvalues -- 0.14743 0.17219 0.17579 0.20889 0.23275 Alpha virt. eigenvalues -- 0.26744 0.26840 0.28982 0.30962 0.34638 Alpha virt. eigenvalues -- 0.35204 0.35785 0.37845 0.40542 0.41442 Alpha virt. eigenvalues -- 0.43679 0.43830 0.44759 0.48075 0.50164 Alpha virt. eigenvalues -- 0.56567 0.61642 0.63782 0.66210 0.66610 Alpha virt. eigenvalues -- 0.69777 0.71486 0.89915 1.05168 1.06349 Alpha virt. eigenvalues -- 1.07124 1.09834 1.14370 1.19017 1.20779 Alpha virt. eigenvalues -- 1.36558 1.44031 1.66104 Molecular Orbital Coefficients 17 18 19 20 21 O O O O O EIGENVALUES -- -0.39896 -0.37638 -0.29378 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0.00011 -0.06379 0.13761 16 5PX 0.00083 -0.00202 -0.00278 -0.17272 -0.15231 17 5PY -0.17106 0.42754 0.60884 -0.00091 -0.00105 18 5PZ -0.00001 0.00008 0.00016 0.04144 0.27068 19 3 C 1S 0.00000 0.00001 -0.00004 0.02247 -0.06096 20 2S 0.00000 -0.00003 0.00006 0.00325 0.14656 21 3S -0.00004 -0.00007 0.00056 -0.58933 0.86458 22 4PX 0.00125 0.00186 -0.00149 0.07982 0.11109 23 4PY -0.27202 -0.40080 0.33935 0.00032 0.00034 24 4PZ -0.00009 -0.00013 0.00013 -0.06014 0.13697 25 5PX 0.00088 0.00189 -0.00274 0.20214 0.12592 26 5PY -0.20195 -0.41466 0.60133 0.00079 0.00022 27 5PZ -0.00011 -0.00011 0.00015 0.05936 0.25678 28 4 C 1S 0.00000 -0.00001 -0.00001 0.00427 -0.06114 29 2S 0.00001 0.00002 0.00001 0.03254 0.10941 30 3S 0.00007 0.00011 0.00024 -0.34051 1.27107 31 4PX 0.00104 0.00183 0.00164 -0.18640 -0.17695 32 4PY -0.22446 -0.38470 -0.37012 -0.00080 -0.00063 33 4PZ -0.00001 -0.00009 -0.00015 -0.02630 -0.21294 34 5PX 0.00127 0.00202 0.00323 -0.97929 0.49550 35 5PY -0.27943 -0.42249 -0.70712 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0.00000 -0.00598 47 5PZ -0.00009 0.00000 0.00492 0.00001 0.00000 48 7 H 1S 0.00000 0.00000 0.00000 -0.00017 0.00000 49 2S 0.00002 0.00000 -0.00004 -0.00008 0.00000 50 8 C 1S -0.00427 0.00000 -0.00142 0.00030 0.00000 51 2S 0.04879 0.00000 0.01663 0.00595 0.00000 52 3S 0.03524 0.00000 0.01072 -0.00130 0.00000 53 4PX 0.06749 0.00001 0.04506 0.00046 0.00000 54 4PY 0.00001 0.05381 0.00000 0.00000 0.03165 55 4PZ 0.04210 0.00000 -0.00357 -0.00350 0.00000 56 5PX 0.00033 0.00000 0.01617 0.00367 0.00000 57 5PY 0.00000 0.03043 0.00000 0.00000 0.02547 58 5PZ -0.00508 0.00000 0.00297 -0.00253 0.00000 59 9 H 1S 0.10159 0.00000 0.03081 0.02668 0.00000 60 2S 0.06612 0.00000 0.01796 0.01132 0.00000 61 10 H 1S 0.00001 0.00000 0.00000 0.00053 0.00000 62 2S 0.00090 0.00000 0.00008 0.00160 0.00000 63 11 H 1S -0.00041 0.00000 -0.00126 0.00245 0.00000 64 2S -0.00559 0.00000 -0.01141 0.00194 0.00000 36 37 38 39 40 36 5PZ 0.05129 37 5 H 1S 0.00137 0.21254 38 2S -0.00293 0.08899 0.11593 39 6 C 1S -0.00001 0.00000 0.00000 2.07843 40 2S 0.00004 0.00000 -0.00001 -0.03749 0.37562 41 3S 0.00013 0.00000 -0.00036 -0.03215 0.22942 42 4PX 0.00009 0.00000 0.00002 0.00000 0.00000 43 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4PZ 0.00479 0.00000 -0.00004 0.00000 0.00000 45 5PX -0.00001 -0.00017 -0.00011 0.00000 0.00000 46 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 5PZ 0.00249 -0.00012 -0.00122 0.00000 0.00000 48 7 H 1S -0.00012 0.00000 0.00000 0.00000 -0.00023 49 2S -0.00124 0.00000 0.00003 0.00020 -0.00283 50 8 C 1S 0.00133 0.00000 0.00000 0.00000 -0.00068 51 2S -0.01054 0.00000 0.00008 -0.00069 0.01275 52 3S -0.01563 0.00006 0.00024 -0.00081 0.01435 53 4PX 0.00747 0.00000 0.00037 -0.00424 0.04795 54 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 4PZ 0.00275 0.00000 0.00031 -0.00153 0.01731 56 5PX -0.00703 0.00059 0.00276 0.00393 -0.02453 57 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 5PZ -0.00810 0.00003 0.00026 -0.00031 0.00718 59 9 H 1S 0.00592 -0.00001 0.00000 0.00000 0.00000 60 2S 0.00242 0.00022 0.00344 0.00000 0.00010 61 10 H 1S 0.00017 0.00000 0.00000 -0.00230 0.03925 62 2S 0.00101 0.00000 0.00001 0.00014 0.00176 63 11 H 1S -0.00266 0.00000 0.00000 0.00000 -0.00021 64 2S 0.00026 0.00000 -0.00008 0.00013 -0.00179 41 42 43 44 45 41 3S 0.30672 42 4PX 0.00000 0.57961 43 4PY 0.00000 0.00000 0.49072 44 4PZ 0.00000 0.00000 0.00000 0.56956 45 5PX 0.00000 0.03325 0.00000 0.00000 0.05755 46 5PY 0.00000 0.00000 0.09980 0.00000 0.00000 47 5PZ 0.00000 0.00000 0.00000 0.00087 0.00000 48 7 H 1S -0.00479 -0.00032 0.00000 -0.00153 -0.00372 49 2S -0.02025 -0.00171 0.00000 -0.01655 -0.00569 50 8 C 1S -0.00119 -0.00426 0.00000 -0.00147 0.00029 51 2S 0.01644 0.04849 0.00000 0.01714 0.00595 52 3S 0.03804 0.03485 0.00000 0.01108 -0.00116 53 4PX 0.03690 0.06578 0.00001 0.04595 0.00056 54 4PY 0.00000 0.00001 0.05400 0.00000 0.00000 55 4PZ 0.01414 0.04290 0.00000 -0.00339 -0.00356 56 5PX -0.03307 0.00040 0.00000 0.01622 0.00365 57 5PY 0.00000 0.00000 0.03041 0.00000 0.00000 58 5PZ 0.00382 -0.00524 0.00000 0.00286 -0.00263 59 9 H 1S 0.00007 0.00001 0.00000 0.00000 0.00052 60 2S 0.00057 0.00089 0.00000 0.00008 0.00155 61 10 H 1S 0.02753 0.10250 0.00000 0.02980 0.02683 62 2S -0.03208 0.06670 0.00000 0.01735 0.01137 63 11 H 1S -0.00193 -0.00040 0.00000 -0.00128 0.00243 64 2S -0.00452 -0.00550 0.00000 -0.01159 0.00190 46 47 48 49 50 46 5PY 0.07220 47 5PZ 0.00000 0.05129 48 7 H 1S 0.00000 0.00125 0.21233 49 2S 0.00000 -0.00311 0.08903 0.11596 50 8 C 1S 0.00000 0.00135 0.00000 0.00000 2.07835 51 2S 0.00000 -0.01066 0.00000 0.00008 -0.03780 52 3S 0.00000 -0.01591 0.00006 0.00024 -0.02970 53 4PX 0.00000 0.00747 0.00000 0.00036 0.00000 54 4PY 0.03164 0.00000 0.00000 0.00000 0.00000 55 4PZ 0.00000 0.00266 0.00000 0.00032 0.00000 56 5PX 0.00000 -0.00712 0.00058 0.00272 0.00000 57 5PY 0.02536 0.00000 0.00000 0.00000 0.00000 58 5PZ 0.00000 -0.00780 0.00003 0.00028 0.00000 59 9 H 1S 0.00000 0.00018 0.00000 0.00000 0.00000 60 2S 0.00000 0.00107 0.00000 0.00001 0.00013 61 10 H 1S 0.00000 0.00574 -0.00001 0.00001 0.00000 62 2S 0.00000 0.00239 0.00022 0.00341 0.00013 63 11 H 1S 0.00000 -0.00268 0.00000 0.00000 -0.00228 64 2S 0.00000 0.00020 0.00000 -0.00008 0.00028 51 52 53 54 55 51 2S 0.37961 52 3S 0.21185 0.21626 53 4PX 0.00000 0.00000 0.56501 54 4PY 0.00000 0.00000 0.00000 0.47225 55 4PZ 0.00000 0.00000 0.00000 0.00000 0.58947 56 5PX 0.00000 0.00000 0.00797 0.00000 0.00000 57 5PY 0.00000 0.00000 0.00000 0.08778 0.00000 58 5PZ 0.00000 0.00000 0.00000 0.00000 0.04419 59 9 H 1S -0.00020 -0.00229 -0.00162 0.00000 0.00001 60 2S -0.00178 -0.00719 -0.01770 0.00000 -0.00016 61 10 H 1S -0.00020 -0.00228 -0.00162 0.00000 0.00001 62 2S -0.00178 -0.00711 -0.01770 0.00000 -0.00019 63 11 H 1S 0.03898 0.03161 0.00000 0.00000 0.13270 64 2S -0.00003 -0.00897 0.00000 0.00000 0.08383 56 57 58 59 60 56 5PX 0.05962 57 5PY 0.00000 0.05674 58 5PZ 0.00000 0.00000 0.04089 59 9 H 1S 0.00343 0.00000 0.00051 0.21054 60 2S 0.01223 0.00000 0.00040 0.08570 0.10927 61 10 H 1S 0.00335 0.00000 0.00057 0.00000 0.00000 62 2S 0.01209 0.00000 0.00046 0.00000 -0.00008 63 11 H 1S 0.00000 0.00000 0.03220 -0.00001 -0.00031 64 2S 0.00000 0.00000 0.01596 -0.00029 -0.00110 61 62 63 64 61 10 H 1S 0.21048 62 2S 0.08565 0.10918 63 11 H 1S -0.00001 -0.00031 0.21114 64 2S -0.00029 -0.00110 0.08600 0.10571 Gross orbital populations: 1 1 1 N 1S 1.99870 2 2S 0.88199 3 3S 0.73299 4 4PX 0.93253 5 4PY 0.80052 6 4PZ 1.19548 7 5PX -0.12012 8 5PY 0.29957 9 5PZ 0.31301 10 2 C 1S 1.99810 11 2S 0.75950 12 3S 0.48899 13 4PX 0.91416 14 4PY 0.73614 15 4PZ 0.92417 16 5PX 0.11115 17 5PY 0.22928 18 5PZ 0.13679 19 3 C 1S 1.99810 20 2S 0.75935 21 3S 0.49196 22 4PX 0.91160 23 4PY 0.73492 24 4PZ 0.92356 25 5PX 0.11090 26 5PY 0.23033 27 5PZ 0.13624 28 4 C 1S 1.99816 29 2S 0.75006 30 3S 0.49438 31 4PX 0.94361 32 4PY 0.74702 33 4PZ 0.92465 34 5PX 0.09261 35 5PY 0.25587 36 5PZ -0.02536 37 5 H 1S 0.52305 38 2S 0.24044 39 6 C 1S 1.99816 40 2S 0.75005 41 3S 0.49544 42 4PX 0.94411 43 4PY 0.74671 44 4PZ 0.92356 45 5PX 0.09377 46 5PY 0.25614 47 5PZ -0.02723 48 7 H 1S 0.52262 49 2S 0.24118 50 8 C 1S 1.99814 51 2S 0.75474 52 3S 0.47878 53 4PX 0.92486 54 4PY 0.72435 55 4PZ 0.95402 56 5PX -0.04967 57 5PY 0.23915 58 5PZ 0.14242 59 9 H 1S 0.52155 60 2S 0.25245 61 10 H 1S 0.52141 62 2S 0.25225 63 11 H 1S 0.52236 64 2S 0.24428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.179051 0.520519 0.519616 -0.045719 -0.032228 -0.045883 2 C 0.520519 5.393152 -0.218296 0.402063 0.334301 -0.038510 3 C 0.519616 -0.218296 5.393136 -0.038856 0.008268 0.402223 4 C -0.045719 0.402063 -0.038856 5.169250 -0.059586 -0.053297 5 H -0.032228 0.334301 0.008268 -0.059586 0.506441 -0.002011 6 C -0.045883 -0.038510 0.402223 -0.053297 -0.002011 5.169093 7 H -0.031841 0.008196 0.334118 -0.002002 0.000034 -0.059278 8 C -0.035611 -0.096529 -0.096729 0.532183 0.004692 0.531586 9 H 0.003553 -0.012140 0.001727 0.296952 0.003653 0.005042 10 H 0.003506 0.001700 -0.012075 0.005027 0.000006 0.296993 11 H -0.000298 0.003828 0.003832 -0.025025 -0.000080 -0.025245 7 8 9 10 11 1 N -0.031841 -0.035611 0.003553 0.003506 -0.000298 2 C 0.008196 -0.096529 -0.012140 0.001700 0.003828 3 C 0.334118 -0.096729 0.001727 -0.012075 0.003832 4 C -0.002002 0.532183 0.296952 0.005027 -0.025025 5 H 0.000034 0.004692 0.003653 0.000006 -0.000080 6 C -0.059278 0.531586 0.005042 0.296993 -0.025245 7 H 0.506345 0.004668 0.000006 0.003631 -0.000080 8 C 0.004668 5.026761 -0.014215 -0.014287 0.324281 9 H 0.000006 -0.014215 0.491199 -0.000078 -0.001705 10 H 0.003631 -0.014287 -0.000078 0.490955 -0.001710 11 H -0.000080 0.324281 -0.001705 -0.001710 0.488838 Mulliken atomic charges: 1 1 N -0.034663 2 C -0.298284 3 C -0.296963 4 C -0.180990 5 H 0.236510 6 C -0.180711 7 H 0.236203 8 C -0.166801 9 H 0.226005 10 H 0.226331 11 H 0.233363 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.034663 2 C -0.061774 3 C -0.060760 4 C 0.045015 5 H 0.000000 6 C 0.045619 7 H 0.000000 8 C 0.066562 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 2502.4660 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0178 Y= 0.0004 Z= -2.6703 Tot= 2.6703 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.3164 YY= -38.2571 ZZ= -16.9429 XY= 0.0461 XZ= -0.0242 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4776 YY= -10.4183 ZZ= 10.8959 XY= 0.0461 XZ= -0.0242 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1063 YYY= 0.0283 ZZZ= 280.4054 XYY= 0.0308 XXY= 0.0060 XXZ= 107.4516 XZZ= 0.1311 YZZ= 0.0113 YYZ= 143.5263 XYZ= -0.1678 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -245.4183 YYYY= -42.1541 ZZZZ= -2503.5658 XXXY= -0.3147 XXXZ= -0.3364 YYYX= -0.6459 YYYZ= -0.0768 ZZZX= -0.9401 ZZZY= -0.0917 XXYY= -59.7586 XXZZ= -485.3534 YYZZ= -596.4288 XXYZ= -0.0198 YYXZ= -0.0820 ZZXY= 0.5162 N-N= 2.033227360047D+02 E-N=-9.824749269615D+02 KE= 2.466273346019D+02 Orbital energies and kinetic energies (alpha): 1 2 17 O -0.39896 1.06346 18 O -0.37638 1.41789 19 O -0.29378 1.27863 20 O -0.27221 1.13974 21 O -0.24936 1.85668 22 V -0.03692 1.53818 23 V -0.02786 1.36406 24 V 0.11775 1.70514 25 V 0.13651 1.19056 26 V 0.14353 1.21397 Total kinetic energy from orbitals= 2.466273346019D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jul 28 20:33:55 2008, MaxMem= 1009254400 cpu: 10.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4816. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Mon Jul 28 20:34:06 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 28 20:34:20 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first 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 Mon Jul 28 20:34:33 2008, MaxMem= 1009254400 cpu: 8.1 (Enter /share/apps//g03/l716.exe) Dipole = 6.98731818D-03 1.57971832D-04-1.05056646D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003513891 0.000031917 -0.001319977 2 6 0.007971349 0.000023319 -0.006304931 3 6 -0.010137888 -0.000069085 -0.006726984 4 6 -0.001850479 0.000027502 0.006186186 5 1 0.000247994 0.000000659 0.000128889 6 6 0.002134750 0.000017013 0.009478809 7 1 -0.000882079 0.000003948 -0.000030209 8 6 -0.000890398 -0.000044005 0.000203108 9 1 -0.000967628 -0.000011758 -0.000646380 10 1 0.000927301 0.000007280 -0.000412823 11 1 -0.000066813 0.000013209 -0.000555689 ------------------------------------------------------------------- Cartesian Forces: Max 0.010137888 RMS 0.003507179 Leave Link 716 at Mon Jul 28 20:34:44 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008357508 RMS 0.002314105 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 -- first step. Eigenvalues --- 0.01901 0.01921 0.01936 0.01944 0.01976 Eigenvalues --- 0.01990 0.02007 0.02116 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.23198 0.35068 0.35153 0.35240 0.35384 Eigenvalues --- 0.35403 0.39634 0.42470 0.42879 0.44342 Eigenvalues --- 0.50242 0.515621000.000001000.000001000.00000 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=-6.55942322D-04. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00782231 RMS(Int)= 0.00003421 Iteration 2 RMS(Cart)= 0.00003716 RMS(Int)= 0.00000807 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57384 -0.00446 0.00000 -0.00908 -0.00907 2.56477 R2 2.58232 -0.00836 0.00000 -0.01701 -0.01700 2.56532 R3 2.67560 -0.00594 0.00000 -0.01352 -0.01352 2.66208 R4 2.05428 -0.00014 0.00000 -0.00040 -0.00040 2.05388 R5 2.68114 -0.00817 0.00000 -0.01943 -0.01943 2.66171 R6 2.05565 -0.00075 0.00000 -0.00215 -0.00215 2.05350 R7 2.65861 -0.00032 0.00000 0.00028 0.00026 2.65887 R8 2.05025 0.00116 0.00000 0.00327 0.00327 2.05352 R9 2.65617 0.00116 0.00000 0.00331 0.00330 2.65947 R10 2.05055 0.00101 0.00000 0.00286 0.00286 2.05341 R11 2.05288 0.00056 0.00000 0.00157 0.00157 2.05445 A1 2.06725 -0.00220 0.00000 -0.01347 -0.01344 2.05380 A2 2.13645 0.00332 0.00000 0.01405 0.01405 2.15051 A3 2.02988 -0.00191 0.00000 -0.00857 -0.00857 2.02131 A4 2.11685 -0.00141 0.00000 -0.00548 -0.00548 2.11137 A5 2.13526 0.00371 0.00000 0.01420 0.01422 2.14948 A6 2.03091 -0.00233 0.00000 -0.01003 -0.01004 2.02087 A7 2.11701 -0.00138 0.00000 -0.00417 -0.00418 2.11283 A8 2.07655 -0.00221 0.00000 -0.00742 -0.00743 2.06912 A9 2.09235 0.00121 0.00000 0.00438 0.00439 2.09674 A10 2.11429 0.00100 0.00000 0.00304 0.00304 2.11733 A11 2.07393 -0.00107 0.00000 -0.00391 -0.00392 2.07001 A12 2.09402 0.00046 0.00000 0.00149 0.00149 2.09552 A13 2.11523 0.00061 0.00000 0.00242 0.00243 2.11766 A14 2.07693 -0.00155 0.00000 -0.00345 -0.00347 2.07346 A15 2.10323 0.00070 0.00000 0.00129 0.00130 2.10453 A16 2.10302 0.00085 0.00000 0.00216 0.00217 2.10519 D1 0.00019 -0.00001 0.00000 -0.00028 -0.00028 -0.00008 D2 -3.14154 0.00000 0.00000 -0.00007 -0.00007 3.14158 D3 -0.00008 0.00000 0.00000 0.00017 0.00017 0.00008 D4 -3.14144 -0.00001 0.00000 -0.00027 -0.00027 3.14147 D5 -0.00028 0.00001 0.00000 0.00040 0.00040 0.00012 D6 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D7 3.14146 0.00000 0.00000 0.00018 0.00018 -3.14155 D8 0.00013 0.00000 0.00000 -0.00019 -0.00019 -0.00006 D9 0.00006 0.00000 0.00000 -0.00018 -0.00018 -0.00012 D10 -3.14150 -0.00001 0.00000 -0.00027 -0.00027 3.14141 D11 3.14141 0.00001 0.00000 0.00028 0.00028 -3.14150 D12 -0.00016 0.00000 0.00000 0.00019 0.00019 0.00004 D13 0.00025 -0.00001 0.00000 -0.00040 -0.00040 -0.00015 D14 3.14143 0.00000 0.00000 0.00016 0.00017 3.14159 D15 3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14155 D16 -0.00043 0.00001 0.00000 0.00054 0.00054 0.00010 D17 -0.00015 0.00001 0.00000 0.00030 0.00030 0.00015 D18 -3.14132 -0.00001 0.00000 -0.00027 -0.00027 -3.14159 D19 3.14142 0.00001 0.00000 0.00038 0.00038 -3.14138 D20 0.00024 0.00000 0.00000 -0.00018 -0.00018 0.00006 Item Value Threshold Converged? Maximum Force 0.008358 0.000450 NO RMS Force 0.002314 0.000300 NO Maximum Displacement 0.024429 0.001800 NO RMS Displacement 0.007836 0.001200 NO Predicted change in Energy=-3.287053D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 28 20:34:56 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.007644 -0.000627 -2.287934 2 6 0 -1.165664 -0.005903 -2.995749 3 6 0 1.157279 0.004918 -2.984899 4 6 0 -1.209441 -0.005771 -4.403782 5 1 0 -2.079716 -0.010275 -2.407727 6 6 0 1.212935 0.005515 -4.392315 7 1 0 2.065296 0.009168 -2.387963 8 6 0 0.004954 -0.000036 -5.114345 9 1 0 -2.165743 -0.010129 -4.919852 10 1 0 2.174127 0.010243 -4.899093 11 1 0 0.009667 0.000241 -6.201502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.357219 0.000000 3 C 1.357511 2.322994 0.000000 4 C 2.433342 1.408713 2.759475 0.000000 5 H 2.075555 1.086867 3.288084 2.177529 0.000000 6 C 2.432749 2.758307 1.408515 2.422429 3.844526 7 H 2.075374 3.287664 1.086667 3.845471 4.145104 8 C 2.826439 2.420502 2.421243 1.407013 3.416391 9 H 3.403597 2.168489 3.845353 1.086674 2.513597 10 H 3.402703 3.844110 2.167520 3.419666 4.929756 11 H 3.913607 3.414424 3.415197 2.172109 4.331092 6 7 8 9 10 6 C 0.000000 7 H 2.178063 0.000000 8 C 1.407330 3.417346 0.000000 9 H 3.419649 4.930773 2.179415 0.000000 10 H 1.086617 2.513488 2.179851 4.339967 0.000000 11 H 2.172796 4.332294 1.087168 2.524904 2.526115 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): 5.8945960 5.7185607 2.9026221 Leave Link 202 at Mon Jul 28 20:35:09 2008, MaxMem= 1009254400 cpu: 4.4 (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 203.9590515417 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= 0 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 Mon Jul 28 20:35:19 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= 4821. 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= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Mon Jul 28 20:35:31 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 28 20:35:41 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. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -248.300528496509 Leave Link 401 at Mon Jul 28 20:35:53 2008, MaxMem= 1009254400 cpu: 1.0 (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. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239290413719 DIIS: error= 8.18D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239290413719 IErMin= 1 ErrMin= 8.18D-04 ErrMax= 8.18D-04 EMaxC= 1.00D-01 BMatC= 6.49D-05 BMatP= 6.49D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.18D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=5.27D-04 MaxDP=3.36D-03 OVMax= 3.53D-03 Cycle 2 Pass 0 IDiag 1: E= -248.239379425320 Delta-E= -0.000089011600 Rises=F Damp=F DIIS: error= 6.80D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239379425320 IErMin= 2 ErrMin= 6.80D-04 ErrMax= 6.80D-04 EMaxC= 1.00D-01 BMatC= 2.09D-05 BMatP= 6.49D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.80D-03 Coeff-Com: 0.302D+00 0.698D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.300D+00 0.700D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.61D-04 MaxDP=2.40D-03 DE=-8.90D-05 OVMax= 3.89D-03 Cycle 3 Pass 0 IDiag 1: E= -248.239380851344 Delta-E= -0.000001426024 Rises=F Damp=F DIIS: error= 8.63D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239380851344 IErMin= 2 ErrMin= 6.80D-04 ErrMax= 8.63D-04 EMaxC= 1.00D-01 BMatC= 1.93D-05 BMatP= 2.09D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.63D-03 Coeff-Com: 0.595D-02 0.488D+00 0.506D+00 Coeff-En: 0.000D+00 0.488D+00 0.512D+00 Coeff: 0.590D-02 0.488D+00 0.506D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.30D-05 MaxDP=1.36D-03 DE=-1.43D-06 OVMax= 2.61D-03 Cycle 4 Pass 0 IDiag 1: E= -248.239403355339 Delta-E= -0.000022503995 Rises=F Damp=F DIIS: error= 1.68D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239403355339 IErMin= 4 ErrMin= 1.68D-04 ErrMax= 1.68D-04 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 1.93D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03 Coeff-Com: -0.126D-01 0.252D+00 0.313D+00 0.447D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.126D-01 0.252D+00 0.312D+00 0.448D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.88D-05 MaxDP=3.13D-04 DE=-2.25D-05 OVMax= 3.48D-04 Cycle 5 Pass 0 IDiag 1: E= -248.239404523221 Delta-E= -0.000001167882 Rises=F Damp=F DIIS: error= 2.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239404523221 IErMin= 5 ErrMin= 2.56D-05 ErrMax= 2.56D-05 EMaxC= 1.00D-01 BMatC= 4.30D-08 BMatP= 1.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.714D-02 0.897D-01 0.128D+00 0.212D+00 0.577D+00 Coeff: -0.714D-02 0.897D-01 0.128D+00 0.212D+00 0.577D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.45D-06 MaxDP=6.92D-05 DE=-1.17D-06 OVMax= 8.62D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -248.239414629494 Delta-E= -0.000010106274 Rises=F Damp=F DIIS: error= 3.43D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239414629494 IErMin= 1 ErrMin= 3.43D-05 ErrMax= 3.43D-05 EMaxC= 1.00D-01 BMatC= 3.30D-08 BMatP= 3.30D-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=4.45D-06 MaxDP=6.92D-05 DE=-1.01D-05 OVMax= 1.17D-04 Cycle 7 Pass 1 IDiag 1: E= -248.239414690649 Delta-E= -0.000000061155 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239414690649 IErMin= 2 ErrMin= 1.60D-05 ErrMax= 1.60D-05 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 3.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D+00 0.716D+00 Coeff: 0.284D+00 0.716D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.74D-06 MaxDP=6.66D-05 DE=-6.12D-08 OVMax= 8.74D-05 Cycle 8 Pass 1 IDiag 1: E= -248.239414690618 Delta-E= 0.000000000031 Rises=F Damp=F DIIS: error= 1.83D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239414690649 IErMin= 2 ErrMin= 1.60D-05 ErrMax= 1.83D-05 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01 0.513D+00 0.498D+00 Coeff: -0.109D-01 0.513D+00 0.498D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=3.51D-05 DE= 3.12D-11 OVMax= 4.92D-05 Cycle 9 Pass 1 IDiag 1: E= -248.239414701664 Delta-E= -0.000000011046 Rises=F Damp=F DIIS: error= 2.63D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239414701664 IErMin= 4 ErrMin= 2.63D-06 ErrMax= 2.63D-06 EMaxC= 1.00D-01 BMatC= 3.75D-10 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-01 0.256D+00 0.277D+00 0.487D+00 Coeff: -0.194D-01 0.256D+00 0.277D+00 0.487D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.05D-07 MaxDP=5.08D-06 DE=-1.10D-08 OVMax= 9.51D-06 Cycle 10 Pass 1 IDiag 1: E= -248.239414702103 Delta-E= -0.000000000438 Rises=F Damp=F DIIS: error= 8.92D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239414702103 IErMin= 5 ErrMin= 8.92D-07 ErrMax= 8.92D-07 EMaxC= 1.00D-01 BMatC= 2.12D-11 BMatP= 3.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.121D+00 0.128D+00 0.273D+00 0.488D+00 Coeff: -0.102D-01 0.121D+00 0.128D+00 0.273D+00 0.488D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=1.83D-06 DE=-4.38D-10 OVMax= 3.20D-06 Cycle 11 Pass 1 IDiag 1: E= -248.239414702127 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239414702127 IErMin= 6 ErrMin= 1.89D-07 ErrMax= 1.89D-07 EMaxC= 1.00D-01 BMatC= 1.83D-12 BMatP= 2.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-02 0.171D-01 0.144D-01 0.539D-01 0.247D+00 0.669D+00 Coeff: -0.178D-02 0.171D-01 0.144D-01 0.539D-01 0.247D+00 0.669D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.12D-08 MaxDP=4.57D-07 DE=-2.46D-11 OVMax= 7.62D-07 Cycle 12 Pass 1 IDiag 1: E= -248.239414702129 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.95D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239414702129 IErMin= 7 ErrMin= 4.95D-08 ErrMax= 4.95D-08 EMaxC= 1.00D-01 BMatC= 2.02D-13 BMatP= 1.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.511D-03 0.330D-02 0.875D-03 0.171D-01 0.120D+00 0.396D+00 Coeff-Com: 0.463D+00 Coeff: -0.511D-03 0.330D-02 0.875D-03 0.171D-01 0.120D+00 0.396D+00 Coeff: 0.463D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.60D-09 MaxDP=1.75D-07 DE=-1.82D-12 OVMax= 2.27D-07 SCF Done: E(RB+HF-LYP) = -248.239414702 A.U. after 12 cycles Convg = 0.8604D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.467011416289D+02 PE=-9.837937681155D+02 EE= 2.848941602428D+02 Leave Link 502 at Mon Jul 28 20:36:10 2008, MaxMem= 1009254400 cpu: 23.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4821. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Mon Jul 28 20:36:20 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 28 20:36:32 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first 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 Mon Jul 28 20:36:45 2008, MaxMem= 1009254400 cpu: 8.1 (Enter /share/apps//g03/l716.exe) Dipole = 4.91475380D-03 3.25896430D-04-1.05279368D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000086012 -0.000011802 -0.000029849 2 6 -0.000891991 0.000006929 0.000153332 3 6 0.000314543 0.000021316 0.000168122 4 6 -0.000737266 -0.000019748 0.000525576 5 1 -0.000480855 -0.000002150 -0.000029587 6 6 0.000878792 -0.000002706 0.000369507 7 1 0.000632472 -0.000002758 -0.000057590 8 6 0.000137285 0.000017249 -0.001240079 9 1 0.000273022 0.000001557 0.000122139 10 1 -0.000273336 -0.000006854 -0.000010684 11 1 0.000061322 -0.000001034 0.000029112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240079 RMS 0.000391021 Leave Link 716 at Mon Jul 28 20:36:56 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001036424 RMS 0.000327919 Search for a local minimum. Step number 2 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.22D-01 RLast= 4.36D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.01901 0.01921 0.01936 0.01944 0.01975 Eigenvalues --- 0.01990 0.02007 0.02115 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16082 0.21984 0.22115 Eigenvalues --- 0.24158 0.35077 0.35119 0.35246 0.35392 Eigenvalues --- 0.35559 0.39301 0.40505 0.43418 0.44381 Eigenvalues --- 0.51342 0.540981000.000001000.000001000.00000 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=-9.02703759D-06. Quartic linear search produced a step of -0.07544. Iteration 1 RMS(Cart)= 0.00131707 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56477 0.00088 0.00068 0.00076 0.00144 2.56621 R2 2.56532 0.00084 0.00128 -0.00001 0.00127 2.56660 R3 2.66208 0.00007 0.00102 -0.00107 -0.00005 2.66203 R4 2.05388 0.00039 0.00003 0.00099 0.00102 2.05490 R5 2.66171 0.00013 0.00147 -0.00149 -0.00003 2.66168 R6 2.05350 0.00050 0.00016 0.00111 0.00128 2.05478 R7 2.65887 0.00104 -0.00002 0.00216 0.00214 2.66101 R8 2.05352 -0.00030 -0.00025 -0.00048 -0.00073 2.05279 R9 2.65947 0.00074 -0.00025 0.00181 0.00156 2.66103 R10 2.05341 -0.00024 -0.00022 -0.00036 -0.00058 2.05283 R11 2.05445 -0.00003 -0.00012 0.00007 -0.00005 2.05440 A1 2.05380 0.00048 0.00101 0.00071 0.00172 2.05552 A2 2.15051 -0.00050 -0.00106 -0.00069 -0.00175 2.14875 A3 2.02131 0.00054 0.00065 0.00190 0.00254 2.02385 A4 2.11137 -0.00004 0.00041 -0.00120 -0.00079 2.11058 A5 2.14948 -0.00024 -0.00107 0.00033 -0.00074 2.14874 A6 2.02087 0.00053 0.00076 0.00191 0.00266 2.02354 A7 2.11283 -0.00028 0.00032 -0.00224 -0.00192 2.11091 A8 2.06912 0.00027 0.00056 0.00047 0.00103 2.07015 A9 2.09674 -0.00011 -0.00033 -0.00004 -0.00037 2.09636 A10 2.11733 -0.00016 -0.00023 -0.00043 -0.00066 2.11667 A11 2.07001 0.00008 0.00030 -0.00008 0.00022 2.07022 A12 2.09552 0.00010 -0.00011 0.00081 0.00069 2.09621 A13 2.11766 -0.00018 -0.00018 -0.00073 -0.00091 2.11675 A14 2.07346 -0.00009 0.00026 -0.00074 -0.00048 2.07298 A15 2.10453 0.00011 -0.00010 0.00070 0.00060 2.10513 A16 2.10519 -0.00002 -0.00016 0.00004 -0.00012 2.10507 D1 -0.00008 0.00000 0.00002 0.00013 0.00016 0.00007 D2 3.14158 0.00000 0.00001 0.00001 0.00001 3.14159 D3 0.00008 0.00000 -0.00001 -0.00015 -0.00016 -0.00008 D4 3.14147 0.00000 0.00002 0.00015 0.00017 -3.14154 D5 0.00012 0.00000 -0.00003 -0.00016 -0.00019 -0.00007 D6 -3.14158 0.00000 0.00000 -0.00008 -0.00009 3.14152 D7 -3.14155 0.00000 -0.00001 -0.00002 -0.00003 -3.14158 D8 -0.00006 0.00000 0.00001 0.00005 0.00007 0.00001 D9 -0.00012 0.00000 0.00001 0.00018 0.00019 0.00007 D10 3.14141 0.00001 0.00002 0.00022 0.00024 -3.14154 D11 -3.14150 0.00000 -0.00002 -0.00013 -0.00015 3.14154 D12 0.00004 0.00000 -0.00001 -0.00010 -0.00011 -0.00007 D13 -0.00015 0.00000 0.00003 0.00018 0.00021 0.00006 D14 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D15 3.14155 0.00000 0.00000 0.00011 0.00011 -3.14153 D16 0.00010 0.00000 -0.00004 -0.00006 -0.00010 0.00000 D17 0.00015 0.00000 -0.00002 -0.00019 -0.00022 -0.00007 D18 -3.14159 0.00000 0.00002 -0.00002 0.00000 3.14159 D19 -3.14138 -0.00001 -0.00003 -0.00023 -0.00026 3.14155 D20 0.00006 0.00000 0.00001 -0.00006 -0.00004 0.00002 Item Value Threshold Converged? Maximum Force 0.001036 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.005536 0.001800 NO RMS Displacement 0.001317 0.001200 NO Predicted change in Energy=-6.607007D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 28 20:37:07 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.007855 -0.000609 -2.288071 2 6 0 -1.167242 -0.005871 -2.995109 3 6 0 1.158140 0.005030 -2.984556 4 6 0 -1.209973 -0.005807 -4.403149 5 1 0 -2.082645 -0.010311 -2.408198 6 6 0 1.213748 0.005551 -4.391960 7 1 0 2.067888 0.009101 -2.389027 8 6 0 0.005191 0.000061 -5.114639 9 1 0 -2.165744 -0.010221 -4.919390 10 1 0 2.174303 0.010133 -4.899293 11 1 0 0.010237 0.000287 -6.201767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.357980 0.000000 3 C 1.358185 2.325431 0.000000 4 C 2.432832 1.408688 2.760521 0.000000 5 H 2.078288 1.087404 3.291673 2.177477 0.000000 6 C 2.432838 2.760513 1.408501 2.423773 3.847307 7 H 2.078219 3.291448 1.087343 3.847243 4.150623 8 C 2.826598 2.422197 2.422099 1.408146 3.418185 9 H 3.403002 2.167921 3.846039 1.086289 2.512567 10 H 3.403001 3.846050 2.167679 3.420488 4.932300 11 H 3.913739 3.416014 3.415867 2.173471 4.332601 6 7 8 9 10 6 C 0.000000 7 H 2.177454 0.000000 8 C 1.408157 3.418151 0.000000 9 H 3.420438 4.932216 2.179721 0.000000 10 H 1.086313 2.512521 2.179799 4.340141 0.000000 11 H 2.173447 4.332550 1.087140 2.525766 2.525810 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): 5.8855901 5.7184954 2.9004199 Leave Link 202 at Mon Jul 28 20:37:18 2008, MaxMem= 1009254400 cpu: 1.0 (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 203.8825102086 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= 0 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 Mon Jul 28 20:37:29 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= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Mon Jul 28 20:37:40 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 28 20:37:51 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 Mon Jul 28 20:38:02 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. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239419650540 DIIS: error= 8.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419650540 IErMin= 1 ErrMin= 8.45D-05 ErrMax= 8.45D-05 EMaxC= 1.00D-01 BMatC= 7.77D-07 BMatP= 7.77D-07 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=5.41D-05 MaxDP=3.56D-04 OVMax= 3.21D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239420901178 Delta-E= -0.000001250638 Rises=F Damp=F DIIS: error= 3.73D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420901178 IErMin= 2 ErrMin= 3.73D-05 ErrMax= 3.73D-05 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 7.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D+00 0.800D+00 Coeff: 0.200D+00 0.800D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=2.22D-04 DE=-1.25D-06 OVMax= 2.18D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239420959910 Delta-E= -0.000000058732 Rises=F Damp=F DIIS: error= 3.55D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420959910 IErMin= 3 ErrMin= 3.55D-05 ErrMax= 3.55D-05 EMaxC= 1.00D-01 BMatC= 7.98D-08 BMatP= 1.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02 0.446D+00 0.553D+00 Coeff: 0.103D-02 0.446D+00 0.553D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.10D-06 MaxDP=1.07D-04 DE=-5.87D-08 OVMax= 1.05D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239421045497 Delta-E= -0.000000085587 Rises=F Damp=F DIIS: error= 6.52D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239421045497 IErMin= 4 ErrMin= 6.52D-06 ErrMax= 6.52D-06 EMaxC= 1.00D-01 BMatC= 2.77D-09 BMatP= 7.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.766D-02 0.187D+00 0.268D+00 0.553D+00 Coeff: -0.766D-02 0.187D+00 0.268D+00 0.553D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=1.92D-05 DE=-8.56D-08 OVMax= 1.83D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239421048368 Delta-E= -0.000000002871 Rises=F Damp=F DIIS: error= 2.95D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239421048368 IErMin= 5 ErrMin= 2.95D-06 ErrMax= 2.95D-06 EMaxC= 1.00D-01 BMatC= 2.52D-10 BMatP= 2.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.374D-02 0.451D-01 0.712D-01 0.270D+00 0.618D+00 Coeff: -0.374D-02 0.451D-01 0.712D-01 0.270D+00 0.618D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.17D-07 MaxDP=8.20D-06 DE=-2.87D-09 OVMax= 1.24D-05 Cycle 6 Pass 1 IDiag 1: E= -248.239421048540 Delta-E= -0.000000000172 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239421048540 IErMin= 6 ErrMin= 2.09D-06 ErrMax= 2.09D-06 EMaxC= 1.00D-01 BMatC= 9.96D-11 BMatP= 2.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-02 0.544D-02 0.115D-01 0.112D+00 0.437D+00 0.436D+00 Coeff: -0.144D-02 0.544D-02 0.115D-01 0.112D+00 0.437D+00 0.436D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.81D-07 MaxDP=2.86D-06 DE=-1.72D-10 OVMax= 4.86D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239421048650 Delta-E= -0.000000000110 Rises=F Damp=F DIIS: error= 9.87D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239421048650 IErMin= 7 ErrMin= 9.87D-08 ErrMax= 9.87D-08 EMaxC= 1.00D-01 BMatC= 6.48D-13 BMatP= 9.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.925D-04-0.216D-02-0.333D-02 0.886D-02 0.673D-01 0.697D-01 Coeff-Com: 0.860D+00 Coeff: -0.925D-04-0.216D-02-0.333D-02 0.886D-02 0.673D-01 0.697D-01 Coeff: 0.860D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.79D-08 MaxDP=4.07D-07 DE=-1.10D-10 OVMax= 8.03D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239421048651 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239421048651 IErMin= 7 ErrMin= 9.87D-08 ErrMax= 1.27D-07 EMaxC= 1.00D-01 BMatC= 6.30D-13 BMatP= 6.48D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.671D-04-0.129D-02-0.253D-02-0.349D-02 0.273D-02-0.475D-03 Coeff-Com: 0.541D+00 0.464D+00 Coeff: 0.671D-04-0.129D-02-0.253D-02-0.349D-02 0.273D-02-0.475D-03 Coeff: 0.541D+00 0.464D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=3.45D-07 DE=-3.98D-13 OVMax= 5.24D-07 Cycle 9 Pass 1 IDiag 1: E= -248.239421048650 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 2.28D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -248.239421048651 IErMin= 9 ErrMin= 2.28D-08 ErrMax= 2.28D-08 EMaxC= 1.00D-01 BMatC= 1.90D-14 BMatP= 6.30D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-04-0.167D-03-0.524D-03-0.141D-02-0.381D-02-0.531D-02 Coeff-Com: 0.883D-01 0.182D+00 0.741D+00 Coeff: 0.224D-04-0.167D-03-0.524D-03-0.141D-02-0.381D-02-0.531D-02 Coeff: 0.883D-01 0.182D+00 0.741D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.65D-09 MaxDP=5.00D-08 DE= 9.09D-13 OVMax= 1.08D-07 SCF Done: E(RB+HF-LYP) = -248.239421049 A.U. after 9 cycles Convg = 0.3646D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911938145D+02 PE=-9.836340609517D+02 EE= 2.848209358800D+02 Leave Link 502 at Mon Jul 28 20:38:21 2008, MaxMem= 1009254400 cpu: 30.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 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 701 at Mon Jul 28 20:38:32 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 28 20:38:43 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first 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 Mon Jul 28 20:38:56 2008, MaxMem= 1009254400 cpu: 8.1 (Enter /share/apps//g03/l716.exe) Dipole = 4.85846803D-03 1.95980389D-04-1.05354131D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000091037 0.000009484 0.000041746 2 6 0.000046096 -0.000006212 0.000055296 3 6 -0.000200138 -0.000016327 0.000228056 4 6 0.000062002 0.000006571 0.000000080 5 1 0.000029721 0.000000876 -0.000007922 6 6 -0.000002556 0.000006317 -0.000067895 7 1 0.000017472 0.000003535 -0.000011779 8 6 -0.000019412 -0.000007096 -0.000155387 9 1 0.000023807 0.000001087 -0.000051652 10 1 -0.000045200 0.000001409 -0.000060058 11 1 -0.000002829 0.000000357 0.000029516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228056 RMS 0.000067859 Leave Link 716 at Mon Jul 28 20:39:07 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000200668 RMS 0.000053522 Search for a local minimum. Step number 3 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 9.61D-01 RLast= 6.54D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.01901 0.01921 0.01936 0.01944 0.01977 Eigenvalues --- 0.01990 0.02007 0.02115 0.14875 0.16000 Eigenvalues --- 0.16000 0.16000 0.16359 0.21552 0.22019 Eigenvalues --- 0.25163 0.35034 0.35209 0.35280 0.35384 Eigenvalues --- 0.35615 0.39628 0.41865 0.42654 0.44366 Eigenvalues --- 0.51196 0.572731000.000001000.000001000.00000 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=-4.20326670D-07. Quartic linear search produced a step of -0.03237. Iteration 1 RMS(Cart)= 0.00025929 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56621 -0.00001 -0.00005 0.00007 0.00003 2.56624 R2 2.56660 -0.00013 -0.00004 -0.00016 -0.00020 2.56640 R3 2.66203 0.00011 0.00000 0.00023 0.00024 2.66227 R4 2.05490 -0.00003 -0.00003 -0.00001 -0.00005 2.05485 R5 2.66168 0.00020 0.00000 0.00045 0.00046 2.66214 R6 2.05478 0.00001 -0.00004 0.00011 0.00007 2.05485 R7 2.66101 -0.00007 -0.00007 -0.00001 -0.00007 2.66093 R8 2.05279 0.00000 0.00002 -0.00004 -0.00002 2.05277 R9 2.66103 -0.00004 -0.00005 0.00002 -0.00003 2.66100 R10 2.05283 -0.00001 0.00002 -0.00007 -0.00005 2.05278 R11 2.05440 -0.00003 0.00000 -0.00008 -0.00008 2.05432 A1 2.05552 -0.00010 -0.00006 -0.00030 -0.00036 2.05517 A2 2.14875 0.00006 0.00006 0.00011 0.00017 2.14892 A3 2.02385 -0.00004 -0.00008 0.00000 -0.00008 2.02377 A4 2.11058 -0.00002 0.00003 -0.00011 -0.00009 2.11049 A5 2.14874 0.00004 0.00002 0.00013 0.00016 2.14889 A6 2.02354 0.00000 -0.00009 0.00020 0.00012 2.02366 A7 2.11091 -0.00004 0.00006 -0.00034 -0.00027 2.11063 A8 2.07015 0.00005 -0.00003 0.00028 0.00025 2.07040 A9 2.09636 0.00003 0.00001 0.00022 0.00023 2.09660 A10 2.11667 -0.00008 0.00002 -0.00050 -0.00048 2.11619 A11 2.07022 0.00004 -0.00001 0.00022 0.00021 2.07043 A12 2.09621 0.00005 -0.00002 0.00040 0.00038 2.09659 A13 2.11675 -0.00010 0.00003 -0.00062 -0.00059 2.11616 A14 2.07298 -0.00010 0.00002 -0.00044 -0.00043 2.07255 A15 2.10513 0.00005 -0.00002 0.00023 0.00021 2.10534 A16 2.10507 0.00005 0.00000 0.00021 0.00022 2.10529 D1 0.00007 0.00000 -0.00001 -0.00011 -0.00011 -0.00004 D2 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D3 -0.00008 0.00000 0.00001 0.00015 0.00016 0.00008 D4 -3.14154 0.00000 -0.00001 -0.00009 -0.00010 3.14154 D5 -0.00007 0.00000 0.00001 0.00007 0.00008 0.00001 D6 3.14152 0.00000 0.00000 0.00006 0.00006 3.14159 D7 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D8 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D9 0.00007 0.00000 -0.00001 -0.00016 -0.00016 -0.00009 D10 -3.14154 0.00000 -0.00001 -0.00014 -0.00015 3.14150 D11 3.14154 0.00000 0.00000 0.00010 0.00010 -3.14154 D12 -0.00007 0.00000 0.00000 0.00011 0.00012 0.00004 D13 0.00006 0.00000 -0.00001 -0.00007 -0.00008 -0.00002 D14 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D15 -3.14153 0.00000 0.00000 -0.00006 -0.00007 3.14159 D16 0.00000 0.00000 0.00000 0.00003 0.00004 0.00003 D17 -0.00007 0.00000 0.00001 0.00011 0.00012 0.00005 D18 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D19 3.14155 0.00000 0.00001 0.00010 0.00011 -3.14153 D20 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.000742 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-2.172946D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.358 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3582 -DE/DX = -0.0001 ! ! R3 R(2,4) 1.4087 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.0874 -DE/DX = 0.0 ! ! R5 R(3,6) 1.4085 -DE/DX = 0.0002 ! ! R6 R(3,7) 1.0873 -DE/DX = 0.0 ! ! R7 R(4,8) 1.4081 -DE/DX = -0.0001 ! ! R8 R(4,9) 1.0863 -DE/DX = 0.0 ! ! R9 R(6,8) 1.4082 -DE/DX = 0.0 ! ! R10 R(6,10) 1.0863 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0871 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.7729 -DE/DX = -0.0001 ! ! A2 A(1,2,4) 123.1144 -DE/DX = 0.0001 ! ! A3 A(1,2,5) 115.9582 -DE/DX = 0.0 ! ! A4 A(4,2,5) 120.9274 -DE/DX = 0.0 ! ! A5 A(1,3,6) 123.1137 -DE/DX = 0.0 ! ! A6 A(1,3,7) 115.9402 -DE/DX = 0.0 ! ! A7 A(6,3,7) 120.9461 -DE/DX = 0.0 ! ! A8 A(2,4,8) 118.6109 -DE/DX = 0.0 ! ! A9 A(2,4,9) 120.1128 -DE/DX = 0.0 ! ! A10 A(8,4,9) 121.2763 -DE/DX = -0.0001 ! ! A11 A(3,6,8) 118.6151 -DE/DX = 0.0 ! ! A12 A(3,6,10) 120.104 -DE/DX = 0.0001 ! ! A13 A(8,6,10) 121.2809 -DE/DX = -0.0001 ! ! A14 A(4,8,6) 118.7731 -DE/DX = -0.0001 ! ! A15 A(4,8,11) 120.6151 -DE/DX = 0.0 ! ! A16 A(6,8,11) 120.6118 -DE/DX = 0.0001 ! ! D1 D(3,1,2,4) 0.0041 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 179.9998 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -0.0043 -DE/DX = 0.0 ! ! D4 D(2,1,3,7) 180.0028 -DE/DX = 0.0 ! ! D5 D(1,2,4,8) -0.0039 -DE/DX = 0.0 ! ! D6 D(1,2,4,9) 179.9961 -DE/DX = 0.0 ! ! D7 D(5,2,4,8) 180.0006 -DE/DX = 0.0 ! ! D8 D(5,2,4,9) 0.0005 -DE/DX = 0.0 ! ! D9 D(1,3,6,8) 0.0042 -DE/DX = 0.0 ! ! D10 D(1,3,6,10) 180.0032 -DE/DX = 0.0 ! ! D11 D(7,3,6,8) -180.0032 -DE/DX = 0.0 ! ! D12 D(7,3,6,10) -0.0043 -DE/DX = 0.0 ! ! D13 D(2,4,8,6) 0.0036 -DE/DX = 0.0 ! ! D14 D(2,4,8,11) -180.0002 -DE/DX = 0.0 ! ! D15 D(9,4,8,6) 180.0037 -DE/DX = 0.0 ! ! D16 D(9,4,8,11) -0.0001 -DE/DX = 0.0 ! ! D17 D(3,6,8,4) -0.0038 -DE/DX = 0.0 ! ! D18 D(3,6,8,11) -180.0 -DE/DX = 0.0 ! ! D19 D(10,6,8,4) -180.0027 -DE/DX = 0.0 ! ! D20 D(10,6,8,11) 0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 7 0.000 Angstoms. Leave Link 103 at Mon Jul 28 20:39:19 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.007855 -0.000609 -2.288071 2 6 0 -1.167242 -0.005871 -2.995109 3 6 0 1.158140 0.005030 -2.984556 4 6 0 -1.209973 -0.005807 -4.403149 5 1 0 -2.082645 -0.010311 -2.408198 6 6 0 1.213748 0.005551 -4.391960 7 1 0 2.067888 0.009101 -2.389027 8 6 0 0.005191 0.000061 -5.114639 9 1 0 -2.165744 -0.010221 -4.919390 10 1 0 2.174303 0.010133 -4.899293 11 1 0 0.010237 0.000287 -6.201767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.357980 0.000000 3 C 1.358185 2.325431 0.000000 4 C 2.432832 1.408688 2.760521 0.000000 5 H 2.078288 1.087404 3.291673 2.177477 0.000000 6 C 2.432838 2.760513 1.408501 2.423773 3.847307 7 H 2.078219 3.291448 1.087343 3.847243 4.150623 8 C 2.826598 2.422197 2.422099 1.408146 3.418185 9 H 3.403002 2.167921 3.846039 1.086289 2.512567 10 H 3.403001 3.846050 2.167679 3.420488 4.932300 11 H 3.913739 3.416014 3.415867 2.173471 4.332601 6 7 8 9 10 6 C 0.000000 7 H 2.177454 0.000000 8 C 1.408157 3.418151 0.000000 9 H 3.420438 4.932216 2.179721 0.000000 10 H 1.086313 2.512521 2.179799 4.340141 0.000000 11 H 2.173447 4.332550 1.087140 2.525766 2.525810 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): 5.8855901 5.7184954 2.9004199 Leave Link 202 at Mon Jul 28 20:39:30 2008, MaxMem= 1009254400 cpu: 0.9 (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 -- -14.33826 -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 -0.48101 -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 0.28954 0.31169 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36098 0.37814 0.40551 0.41503 Alpha virt. eigenvalues -- 0.43794 0.43804 0.45223 0.48561 0.50341 Alpha virt. eigenvalues -- 0.56587 0.61633 0.63992 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70501 0.71336 0.90013 1.05010 1.06396 Alpha virt. eigenvalues -- 1.07307 1.09283 1.14277 1.18969 1.20946 Alpha virt. eigenvalues -- 1.36763 1.44145 1.66469 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 0.00000 0.19001 3 3S 0.00000 -0.00013 0.00003 0.00001 0.24825 4 4PX -0.00161 -0.26113 0.00188 0.00000 -0.00272 5 4PY 0.34624 -0.00121 -0.40173 0.00021 -0.00012 6 4PZ 0.00010 -0.00127 -0.00006 0.00002 0.59254 7 5PX -0.00052 -0.00929 0.00079 0.00001 -0.00110 8 5PY 0.11153 -0.00004 -0.16932 0.00010 -0.00005 9 5PZ 0.00003 -0.00004 -0.00003 0.00000 0.23360 10 2 C 1S 0.00000 0.00369 0.00000 0.00000 0.02563 11 2S 0.00000 -0.00587 -0.00001 -0.00001 -0.06494 12 3S -0.00001 0.01856 -0.00001 0.00000 -0.09100 13 4PX -0.00138 0.26597 0.00070 0.00173 -0.08671 14 4PY 0.29106 0.00126 -0.15192 -0.36961 -0.00035 15 4PZ 0.00008 -0.03411 -0.00004 -0.00008 -0.17677 16 5PX -0.00038 0.07523 0.00033 0.00065 0.01282 17 5PY 0.08198 0.00035 -0.07129 -0.13669 0.00004 18 5PZ 0.00002 0.01076 -0.00001 -0.00002 0.12000 19 3 C 1S 0.00000 -0.00372 0.00000 0.00000 0.02563 20 2S 0.00000 0.00594 -0.00001 0.00001 -0.06493 21 3S 0.00000 -0.01847 -0.00001 0.00000 -0.09105 22 4PX -0.00136 0.26563 0.00071 -0.00173 0.08842 23 4PY 0.29103 0.00125 -0.15132 0.36989 0.00046 24 4PZ 0.00009 0.03656 -0.00004 0.00008 -0.17596 25 5PX -0.00040 0.07535 0.00034 -0.00063 -0.01390 26 5PY 0.08198 0.00036 -0.07110 0.13681 -0.00009 27 5PZ 0.00002 -0.01013 -0.00001 0.00003 0.11996 28 4 C 1S 0.00000 -0.00080 0.00000 0.00000 -0.02411 29 2S 0.00001 0.00408 0.00000 0.00000 0.05033 30 3S 0.00000 0.01832 0.00001 0.00001 0.20442 31 4PX -0.00106 -0.28738 -0.00118 0.00171 0.00295 32 4PY 0.22959 -0.00136 0.25071 -0.36127 -0.00003 33 4PZ 0.00002 0.05892 0.00006 -0.00006 0.20429 34 5PX -0.00028 -0.07653 -0.00047 0.00071 -0.04445 35 5PY 0.05642 -0.00036 0.09989 -0.15115 -0.00023 36 5PZ 0.00001 0.00301 0.00002 -0.00002 0.09611 37 5 H 1S 0.00001 -0.15302 0.00000 0.00000 -0.08561 38 2S 0.00002 -0.12227 -0.00001 0.00000 -0.14535 39 6 C 1S 0.00000 0.00080 0.00000 0.00000 -0.02410 40 2S 0.00000 -0.00408 0.00000 -0.00001 0.05030 41 3S 0.00001 -0.01838 0.00001 0.00000 0.20435 42 4PX -0.00106 -0.28684 -0.00117 -0.00167 -0.00486 43 4PY 0.22962 -0.00131 0.25112 0.36096 -0.00008 44 4PZ 0.00002 -0.06152 0.00006 0.00007 0.20416 45 5PX -0.00024 -0.07653 -0.00047 -0.00071 0.04359 46 5PY 0.05642 -0.00035 0.10005 0.15102 0.00018 47 5PZ 0.00001 -0.00374 0.00002 0.00003 0.09653 48 7 H 1S 0.00000 0.15305 0.00000 -0.00001 -0.08554 49 2S 0.00002 0.12229 -0.00001 -0.00001 -0.14528 50 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00134 51 2S 0.00000 0.00000 0.00001 0.00000 -0.00928 52 3S 0.00002 -0.00002 0.00000 0.00000 0.06599 53 4PX -0.00104 0.33634 -0.00203 -0.00001 0.00028 54 4PY 0.21779 0.00159 0.43353 -0.00035 -0.00002 55 4PZ 0.00009 0.00154 0.00009 0.00000 -0.05103 56 5PX -0.00029 0.03479 -0.00074 0.00000 0.00013 57 5PY 0.06101 0.00017 0.15693 -0.00015 -0.00001 58 5PZ 0.00002 0.00016 0.00003 0.00000 -0.01859 59 9 H 1S 0.00000 0.14295 0.00000 -0.00001 -0.04776 60 2S -0.00001 0.10819 0.00000 -0.00001 -0.08794 61 10 H 1S 0.00002 -0.14298 0.00000 0.00000 -0.04777 62 2S 0.00000 -0.10822 0.00000 0.00001 -0.08795 63 11 H 1S -0.00002 0.00001 0.00000 0.00000 0.04881 64 2S -0.00002 0.00001 0.00000 0.00000 0.05791 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 -0.04996 -0.03660 2 2S 0.00000 0.00000 -0.00002 0.09457 0.03965 3 3S -0.00002 0.00000 -0.00013 0.62056 0.50617 4 4PX -0.00207 0.00002 0.00177 0.00071 0.00002 5 4PY 0.44191 -0.00050 -0.37872 0.00002 -0.00002 6 4PZ 0.00010 0.00000 -0.00006 -0.13648 0.00290 7 5PX -0.00177 0.00001 0.00231 0.00139 0.00033 8 5PY 0.37846 -0.00046 -0.49378 0.00004 -0.00001 9 5PZ 0.00009 0.00000 -0.00006 -0.29961 -0.04408 10 2 C 1S 0.00000 0.00000 -0.00001 0.01575 0.05751 11 2S 0.00000 0.00001 0.00001 0.01917 -0.13739 12 3S -0.00002 0.00002 0.00013 -0.50472 -0.81490 13 4PX 0.00119 -0.00193 -0.00160 -0.08589 0.10759 14 4PY -0.25302 0.41118 0.34157 -0.00037 0.00055 15 4PZ -0.00005 0.00009 0.00009 -0.04557 -0.13824 16 5PX 0.00087 -0.00202 -0.00285 -0.19879 0.15369 17 5PY -0.18315 0.42732 0.61671 -0.00090 0.00081 18 5PZ -0.00004 0.00009 0.00014 0.08741 -0.26788 19 3 C 1S 0.00000 0.00001 -0.00001 0.01575 0.05752 20 2S -0.00001 -0.00001 0.00001 0.01918 -0.13740 21 3S -0.00004 -0.00005 0.00024 -0.50455 -0.81490 22 4PX 0.00118 0.00192 -0.00158 0.08658 -0.10613 23 4PY -0.25377 -0.41068 0.34159 0.00043 -0.00044 24 4PZ -0.00005 -0.00009 0.00010 -0.04469 -0.13918 25 5PX 0.00083 0.00198 -0.00289 0.19815 -0.15011 26 5PY -0.18386 -0.42701 0.61675 0.00095 -0.00059 27 5PZ -0.00004 -0.00009 0.00014 0.08955 -0.26932 28 4 C 1S 0.00000 0.00000 0.00000 -0.00301 0.06262 29 2S 0.00000 0.00000 -0.00002 0.04388 -0.10687 30 3S 0.00002 0.00002 -0.00005 -0.18427 -1.33096 31 4PX 0.00100 0.00186 0.00174 -0.20491 0.16168 32 4PY -0.21248 -0.39310 -0.36812 -0.00098 0.00071 33 4PZ -0.00003 -0.00008 -0.00008 -0.03971 0.21047 34 5PX 0.00124 0.00209 0.00339 -0.91708 -0.61049 35 5PY -0.26605 -0.43857 -0.70833 -0.00445 -0.00298 36 5PZ -0.00005 -0.00009 -0.00014 0.42434 0.42175 37 5 H 1S 0.00000 0.00000 -0.00001 -0.02487 0.02789 38 2S 0.00001 -0.00001 -0.00003 -0.23163 0.69004 39 6 C 1S 0.00000 0.00000 0.00001 -0.00304 0.06259 40 2S 0.00000 0.00000 -0.00002 0.04390 -0.10685 41 3S 0.00000 -0.00001 -0.00001 -0.18323 -1.33016 42 4PX 0.00099 -0.00183 0.00172 0.20543 -0.16355 43 4PY -0.21162 0.39353 -0.36815 0.00095 -0.00082 44 4PZ -0.00003 0.00009 -0.00008 -0.03788 0.20896 45 5PX 0.00127 -0.00205 0.00329 0.91303 0.60565 46 5PY 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0.00000 -0.01057 0.00000 0.00008 -0.03781 52 3S 0.00000 -0.01552 0.00007 0.00028 -0.02975 53 4PX 0.00000 0.00754 0.00000 0.00037 0.00000 54 4PY 0.03165 0.00000 0.00000 0.00000 0.00000 55 4PZ 0.00000 0.00255 0.00000 0.00033 0.00000 56 5PX 0.00000 -0.00725 0.00058 0.00273 0.00000 57 5PY 0.02549 0.00000 0.00000 0.00000 0.00000 58 5PZ 0.00000 -0.00744 0.00005 0.00027 0.00000 59 9 H 1S 0.00000 0.00018 0.00000 0.00000 0.00000 60 2S 0.00000 0.00104 0.00000 0.00001 0.00013 61 10 H 1S 0.00000 0.00549 -0.00001 -0.00001 0.00000 62 2S 0.00000 0.00214 0.00020 0.00339 0.00013 63 11 H 1S 0.00000 -0.00263 0.00000 0.00000 -0.00227 64 2S 0.00000 0.00012 0.00000 -0.00008 0.00025 51 52 53 54 55 51 2S 0.37982 52 3S 0.21262 0.21648 53 4PX 0.00000 0.00000 0.56492 54 4PY 0.00000 0.00000 0.00000 0.47078 55 4PZ 0.00000 0.00000 0.00000 0.00000 0.58955 56 5PX 0.00000 0.00000 0.00856 0.00000 0.00000 57 5PY 0.00000 0.00000 0.00000 0.08763 0.00000 58 5PZ 0.00000 0.00000 0.00000 0.00000 0.04496 59 9 H 1S -0.00020 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0.91637 14 4PY 0.73700 15 4PZ 0.92750 16 5PX 0.11370 17 5PY 0.22773 18 5PZ 0.13814 19 3 C 1S 1.99810 20 2S 0.75966 21 3S 0.48376 22 4PX 0.91542 23 4PY 0.73701 24 4PZ 0.92844 25 5PX 0.11335 26 5PY 0.22775 27 5PZ 0.13852 28 4 C 1S 1.99815 29 2S 0.74987 30 3S 0.49180 31 4PX 0.94314 32 4PY 0.74898 33 4PZ 0.92621 34 5PX 0.09301 35 5PY 0.25532 36 5PZ -0.02636 37 5 H 1S 0.52347 38 2S 0.24070 39 6 C 1S 1.99815 40 2S 0.74987 41 3S 0.49171 42 4PX 0.94340 43 4PY 0.74902 44 4PZ 0.92600 45 5PX 0.09480 46 5PY 0.25530 47 5PZ -0.02824 48 7 H 1S 0.52349 49 2S 0.24062 50 8 C 1S 1.99815 51 2S 0.75482 52 3S 0.48089 53 4PX 0.92442 54 4PY 0.72207 55 4PZ 0.95372 56 5PX -0.04852 57 5PY 0.23906 58 5PZ 0.14420 59 9 H 1S 0.52078 60 2S 0.25249 61 10 H 1S 0.52077 62 2S 0.25252 63 11 H 1S 0.52204 64 2S 0.24463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164610 0.522509 0.522507 -0.044076 -0.033012 -0.044091 2 C 0.522509 5.408025 -0.228824 0.400413 0.335334 -0.040011 3 C 0.522507 -0.228824 5.408020 -0.040042 0.008787 0.400491 4 C -0.044076 0.400413 -0.040042 5.168218 -0.061167 -0.052684 5 H -0.033012 0.335334 0.008787 -0.061167 0.508020 -0.002108 6 C -0.044091 -0.040011 0.400491 -0.052684 -0.002108 5.168050 7 H -0.033027 0.008789 0.335334 -0.002107 0.000041 -0.061144 8 C -0.036492 -0.097985 -0.097983 0.533282 0.004768 0.533223 9 H 0.003458 -0.011755 0.001726 0.298368 0.003576 0.004886 10 H 0.003460 0.001725 -0.011749 0.004886 0.000006 0.298358 11 H -0.000297 0.003752 0.003751 -0.024958 -0.000082 -0.024956 7 8 9 10 11 1 N -0.033027 -0.036492 0.003458 0.003460 -0.000297 2 C 0.008789 -0.097985 -0.011755 0.001725 0.003752 3 C 0.335334 -0.097983 0.001726 -0.011749 0.003751 4 C -0.002107 0.533282 0.298368 0.004886 -0.024958 5 H 0.000041 0.004768 0.003576 0.000006 -0.000082 6 C -0.061144 0.533223 0.004886 0.298358 -0.024956 7 H 0.507959 0.004765 0.000006 0.003574 -0.000082 8 C 0.004765 5.029561 -0.014360 -0.014371 0.324411 9 H 0.000006 -0.014360 0.489164 -0.000076 -0.001720 10 H 0.003574 -0.014371 -0.000076 0.489193 -0.001720 11 H -0.000082 0.324411 -0.001720 -0.001720 0.488572 Mulliken atomic charges: 1 1 N -0.025548 2 C -0.301972 3 C -0.302016 4 C -0.180132 5 H 0.235837 6 C -0.180015 7 H 0.235892 8 C -0.168819 9 H 0.226728 10 H 0.226715 11 H 0.233330 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025548 2 C -0.066135 3 C -0.066124 4 C 0.046596 5 H 0.000000 6 C 0.046700 7 H 0.000000 8 C 0.064511 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 2501.0745 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0123 Y= 0.0005 Z= -2.6778 Tot= 2.6779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4078 YY= -38.1987 ZZ= -16.8967 XY= 0.0458 XZ= -0.0038 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5734 YY= -10.3643 ZZ= 10.9377 XY= 0.0458 XZ= -0.0038 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0778 YYY= 0.0302 ZZZ= 280.3718 XYY= 0.0410 XXY= 0.0064 XXZ= 107.5859 XZZ= 0.0100 YZZ= 0.0165 YYZ= 143.3704 XYZ= -0.1677 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4536 YYYY= -42.0132 ZZZZ= -2503.8967 XXXY= -0.3103 XXXZ= -0.3462 YYYX= -0.6387 YYYZ= -0.0866 ZZZX= -0.3165 ZZZY= -0.1315 XXYY= -59.4256 XXZZ= -485.0074 YYZZ= -595.8089 XXYZ= -0.0206 YYXZ= -0.1617 ZZXY= 0.5199 N-N= 2.038825102086D+02 E-N=-9.836340607218D+02 KE= 2.466911938145D+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 1.27765 20 O -0.27351 1.14228 21 O -0.25061 1.85934 22 V -0.03705 1.53692 23 V -0.02598 1.36437 24 V 0.11970 1.70730 25 V 0.13658 1.19381 26 V 0.14357 1.19710 Total kinetic energy from orbitals= 2.466911938145D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jul 28 20:39:41 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//g03/l9999.exe) 1\1\GINC-A076\FOpt\RB3LYP\LANL2DZ\C5H5N1\VASILIY.ZNAMENSKIY\28-Jul-200 8\0\\#P b3lyp/lanl2dz Opt Pop=Regular nosymm Density=Current geom=Prin tInputOrien Freq=Raman\\pyr\\0,1\N,-0.0078546323,-0.0006094139,-2.2880 706157\C,-1.1672419527,-0.0058706211,-2.9951093911\C,1.1581395912,0.00 50303196,-2.9845564098\C,-1.2099725214,-0.0058069793,-4.4031493243\H,- 2.0826453792,-0.0103109126,-2.4081984873\C,1.2137478357,0.0055509471,- 4.3919596106\H,2.0678882326,0.0091011426,-2.3890272134\C,0.0051909952, 0.0000613259,-5.114638678\H,-2.1657437356,-0.0102210353,-4.9193904889\ H,2.1743034085,0.0101329379,-4.8992933609\H,0.0102371579,0.0002872891, -6.20176742\\Version=AM64L-G03RevD.02\HF=-248.239421\RMSD=3.646e-09\RM SF=6.786e-05\Thermal=0.\Dipole=0.0048585,0.000196,-1.0535413\PG=C01 [X (C5H5N1)]\\@ WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Leave Link 9999 at Mon Jul 28 20:39:52 2008, MaxMem= 1009254400 cpu: 0.6 Job cpu time: 0 days 0 hours 7 minutes 26.7 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 03 at Mon Jul 28 20:39:52 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 ----------------------------------------------------------------- 1/10=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=-5/1,2,3; 4/5=1,7=1,69=2/1; 5/5=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=-5/1,2,3; 4/5=5,7=1,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=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 Mon Jul 28 20:39:54 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l101.exe) --- pyr --- Redundant internal coordinates taken from checkpoint file: pyr.chk Charge = 0 Multiplicity = 1 N,0,-0.0078546323,-0.0006094139,-2.2880706157 C,0,-1.1672419527,-0.0058706211,-2.9951093911 C,0,1.1581395912,0.0050303196,-2.9845564098 C,0,-1.2099725214,-0.0058069793,-4.4031493243 H,0,-2.0826453792,-0.0103109126,-2.4081984873 C,0,1.2137478357,0.0055509471,-4.3919596106 H,0,2.0678882326,0.0091011426,-2.3890272134 C,0,0.0051909952,0.0000613259,-5.114638678 H,0,-2.1657437356,-0.0102210353,-4.9193904889 H,0,2.1743034085,0.0101329379,-4.8992933609 H,0,0.0102371579,0.0002872891,-6.20176742 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 1 12 1 12 1 1 AtmWgt= 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 2 0 0 0 1 0 1 0 1 1 AtZEff= -4.5500000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -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 2.7928460 0.0000000 2.7928460 0.0000000 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 Mon Jul 28 20:40:04 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.358 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3582 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.4087 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0874 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.4085 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0873 calculate D2E/DX2 analytically ! ! R7 R(4,8) 1.4081 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0863 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.4082 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.0863 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.0871 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.7729 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 123.1144 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 115.9582 calculate D2E/DX2 analytically ! ! A4 A(4,2,5) 120.9274 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 123.1137 calculate D2E/DX2 analytically ! ! A6 A(1,3,7) 115.9402 calculate D2E/DX2 analytically ! ! A7 A(6,3,7) 120.9461 calculate D2E/DX2 analytically ! ! A8 A(2,4,8) 118.6109 calculate D2E/DX2 analytically ! ! A9 A(2,4,9) 120.1128 calculate D2E/DX2 analytically ! ! A10 A(8,4,9) 121.2763 calculate D2E/DX2 analytically ! ! A11 A(3,6,8) 118.6151 calculate D2E/DX2 analytically ! ! A12 A(3,6,10) 120.104 calculate D2E/DX2 analytically ! ! A13 A(8,6,10) 121.2809 calculate D2E/DX2 analytically ! ! A14 A(4,8,6) 118.7731 calculate D2E/DX2 analytically ! ! A15 A(4,8,11) 120.6151 calculate D2E/DX2 analytically ! ! A16 A(6,8,11) 120.6118 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0041 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 179.9998 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) -0.0043 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,7) -179.9972 calculate D2E/DX2 analytically ! ! D5 D(1,2,4,8) -0.0039 calculate D2E/DX2 analytically ! ! D6 D(1,2,4,9) 179.9961 calculate D2E/DX2 analytically ! ! D7 D(5,2,4,8) -179.9994 calculate D2E/DX2 analytically ! ! D8 D(5,2,4,9) 0.0005 calculate D2E/DX2 analytically ! ! D9 D(1,3,6,8) 0.0042 calculate D2E/DX2 analytically ! ! D10 D(1,3,6,10) -179.9968 calculate D2E/DX2 analytically ! ! D11 D(7,3,6,8) 179.9968 calculate D2E/DX2 analytically ! ! D12 D(7,3,6,10) -0.0043 calculate D2E/DX2 analytically ! ! D13 D(2,4,8,6) 0.0036 calculate D2E/DX2 analytically ! ! D14 D(2,4,8,11) 179.9998 calculate D2E/DX2 analytically ! ! D15 D(9,4,8,6) -179.9963 calculate D2E/DX2 analytically ! ! D16 D(9,4,8,11) -0.0001 calculate D2E/DX2 analytically ! ! D17 D(3,6,8,4) -0.0038 calculate D2E/DX2 analytically ! ! D18 D(3,6,8,11) 180.0 calculate D2E/DX2 analytically ! ! D19 D(10,6,8,4) 179.9973 calculate D2E/DX2 analytically ! ! D20 D(10,6,8,11) 0.0011 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 Mon Jul 28 20:40:15 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 Mon Jul 28 20:40:30 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 -0.007855 -0.000609 -2.288071 2 6 0 -1.167242 -0.005871 -2.995109 3 6 0 1.158140 0.005030 -2.984556 4 6 0 -1.209973 -0.005807 -4.403149 5 1 0 -2.082645 -0.010311 -2.408198 6 6 0 1.213748 0.005551 -4.391960 7 1 0 2.067888 0.009101 -2.389027 8 6 0 0.005191 0.000061 -5.114639 9 1 0 -2.165744 -0.010221 -4.919390 10 1 0 2.174303 0.010133 -4.899293 11 1 0 0.010237 0.000287 -6.201767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.357980 0.000000 3 C 1.358185 2.325431 0.000000 4 C 2.432832 1.408688 2.760521 0.000000 5 H 2.078288 1.087404 3.291673 2.177477 0.000000 6 C 2.432838 2.760513 1.408501 2.423773 3.847307 7 H 2.078219 3.291448 1.087343 3.847243 4.150623 8 C 2.826598 2.422197 2.422099 1.408146 3.418185 9 H 3.403002 2.167921 3.846039 1.086289 2.512567 10 H 3.403001 3.846050 2.167679 3.420488 4.932300 11 H 3.913739 3.416014 3.415867 2.173471 4.332601 6 7 8 9 10 6 C 0.000000 7 H 2.177454 0.000000 8 C 1.408157 3.418151 0.000000 9 H 3.420438 4.932216 2.179721 0.000000 10 H 1.086313 2.512521 2.179799 4.340141 0.000000 11 H 2.173447 4.332550 1.087140 2.525766 2.525810 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): 5.8855901 5.7184954 2.9004199 Leave Link 202 at Mon Jul 28 20:40:41 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 203.8825102086 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= 0 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 Mon Jul 28 20:40:52 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= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Mon Jul 28 20:41:04 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 28 20:41:14 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l401.exe) Initial guess read from the checkpoint file: pyr.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Mon Jul 28 20:41:25 2008, MaxMem= 1009254400 cpu: 0.5 (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. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239421048650 DIIS: error= 8.26D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239421048650 IErMin= 1 ErrMin= 8.26D-09 ErrMax= 8.26D-09 EMaxC= 1.00D-01 BMatC= 4.71D-15 BMatP= 4.71D-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=2.98D-09 MaxDP=5.76D-08 OVMax= 7.94D-08 SCF Done: E(RB+HF-LYP) = -248.239421049 A.U. after 1 cycles Convg = 0.2981D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911939818D+02 PE=-9.836340608891D+02 EE= 2.848209356500D+02 Leave Link 502 at Mon Jul 28 20:41:37 2008, MaxMem= 1009254400 cpu: 4.1 (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 Mon Jul 28 20:41:51 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 Mon Jul 28 20:42:07 2008, MaxMem= 1009254400 cpu: 1.0 (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 Mon Jul 28 20:42:18 2008, MaxMem= 1009254400 cpu: 0.5 (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 Mon Jul 28 20:42:45 2008, MaxMem= 1009254400 cpu: 60.6 (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= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 2967297. 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. 15 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 184 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 Mon Jul 28 20:43:11 2008, MaxMem= 1009254400 cpu: 56.3 (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 -0.48101 -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 0.28954 0.31169 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36098 0.37814 0.40551 0.41503 Alpha virt. eigenvalues -- 0.43794 0.43804 0.45223 0.48561 0.50341 Alpha virt. eigenvalues -- 0.56587 0.61633 0.63992 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70501 0.71336 0.90013 1.05010 1.06396 Alpha virt. eigenvalues -- 1.07307 1.09283 1.14277 1.18969 1.20946 Alpha virt. eigenvalues -- 1.36763 1.44145 1.66469 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 0.00000 0.19001 3 3S 0.00000 -0.00013 0.00003 0.00001 0.24825 4 4PX -0.00161 -0.26113 0.00188 0.00000 -0.00272 5 4PY 0.34624 -0.00121 -0.40173 0.00021 -0.00012 6 4PZ 0.00010 -0.00127 -0.00006 0.00002 0.59254 7 5PX -0.00052 -0.00929 0.00079 0.00001 -0.00110 8 5PY 0.11153 -0.00004 -0.16932 0.00010 -0.00005 9 5PZ 0.00003 -0.00004 -0.00003 0.00000 0.23360 10 2 C 1S 0.00000 0.00369 0.00000 0.00000 0.02563 11 2S 0.00000 -0.00587 -0.00001 -0.00001 -0.06494 12 3S -0.00001 0.01856 -0.00001 0.00000 -0.09100 13 4PX -0.00138 0.26597 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0.00010 0.00000 0.00000 0.00000 -0.00001 29 2S -0.00152 -0.00017 0.00000 -0.00006 -0.00054 30 3S -0.01483 -0.00664 0.00000 -0.00054 -0.00299 31 4PX -0.00531 -0.00020 0.00000 -0.00062 -0.00063 32 4PY 0.00000 0.00000 -0.00069 0.00000 0.00000 33 4PZ 0.00020 -0.00066 0.00000 0.00017 0.00509 34 5PX 0.00981 0.01105 0.00000 -0.00654 0.01044 35 5PY 0.00000 0.00000 -0.00512 0.00000 0.00000 36 5PZ 0.00141 -0.00020 0.00000 0.00081 0.00187 37 5 H 1S 0.00022 0.00001 0.00000 0.00000 0.00112 38 2S 0.00278 0.00136 0.00000 0.00014 0.00326 39 6 C 1S -0.00046 0.00000 0.00000 -0.00569 0.00002 40 2S 0.01063 0.00000 0.00000 0.06393 -0.00044 41 3S 0.00422 -0.00013 0.00000 0.05208 -0.00094 42 4PX 0.00037 0.00383 0.00000 0.00018 0.00552 43 4PY 0.00000 0.00000 0.05475 0.00000 0.00000 44 4PZ 0.03583 0.00035 0.00000 0.14763 0.00118 45 5PX 0.00016 -0.01515 0.00000 0.00048 -0.03336 46 5PY 0.00000 0.00000 0.03251 0.00000 0.00000 47 5PZ -0.03732 0.00075 0.00000 -0.00273 0.00000 48 7 H 1S 0.03168 0.09200 0.00000 0.04041 0.02795 49 2S 0.00232 0.04664 0.00000 0.02782 0.02156 50 8 C 1S 0.00018 0.00000 0.00000 0.00002 -0.00014 51 2S -0.00261 -0.00013 0.00000 -0.00113 0.00116 52 3S -0.01057 -0.00339 0.00000 -0.00462 0.00200 53 4PX 0.00223 -0.00022 0.00000 -0.00148 -0.00067 54 4PY 0.00000 0.00000 -0.00005 0.00000 0.00000 55 4PZ -0.00806 -0.00007 0.00000 -0.00340 0.00319 56 5PX -0.00912 0.00053 0.00000 -0.01384 -0.00132 57 5PY 0.00000 0.00000 -0.00099 0.00000 0.00000 58 5PZ 0.00286 -0.00128 0.00000 0.00386 0.00023 59 9 H 1S 0.00002 0.00000 0.00000 0.00000 -0.00016 60 2S 0.00066 0.00016 0.00000 -0.00002 0.00040 61 10 H 1S -0.00239 -0.00039 0.00000 -0.00112 -0.00297 62 2S -0.00971 -0.00003 0.00000 -0.00954 0.00110 63 11 H 1S 0.00010 0.00000 0.00000 0.00001 -0.00010 64 2S 0.00125 -0.00001 0.00000 0.00090 -0.00044 26 27 28 29 30 26 5PY 0.06099 27 5PZ 0.00000 0.08800 28 4 C 1S 0.00000 0.00029 2.07849 29 2S 0.00000 -0.00331 -0.03748 0.37527 30 3S 0.00000 -0.01231 -0.03202 0.22824 0.30593 31 4PX 0.00000 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0.01628 52 3S 0.00000 -0.01655 -0.00080 0.01432 0.03748 53 4PX 0.00000 -0.00503 -0.00422 0.04789 0.03725 54 4PY -0.00214 0.00000 0.00000 0.00000 0.00000 55 4PZ 0.00000 -0.00645 -0.00147 0.01669 0.01372 56 5PX 0.00000 -0.00667 0.00393 -0.02460 -0.03217 57 5PY -0.00372 0.00000 0.00000 0.00000 0.00000 58 5PZ 0.00000 0.00019 -0.00035 0.00745 0.00430 59 9 H 1S 0.00000 0.00007 -0.00229 0.03914 0.02788 60 2S 0.00000 0.00060 0.00009 0.00216 -0.03091 61 10 H 1S 0.00000 0.00241 0.00000 0.00000 0.00007 62 2S 0.00000 0.01366 0.00000 0.00010 0.00055 63 11 H 1S 0.00000 0.00039 0.00000 -0.00021 -0.00191 64 2S 0.00000 0.00157 0.00013 -0.00171 -0.00431 31 32 33 34 35 31 4PX 0.57895 32 4PY 0.00000 0.49217 33 4PZ 0.00000 0.00000 0.57141 34 5PX 0.03354 0.00000 0.00000 0.05937 35 5PY 0.00000 0.09979 0.00000 0.00000 0.07202 36 5PZ 0.00000 0.00000 -0.00016 0.00000 0.00000 37 5 H 1S -0.00034 0.00000 -0.00157 -0.00389 0.00000 38 2S -0.00181 0.00000 -0.01683 -0.00591 0.00000 39 6 C 1S 0.00002 0.00000 0.00000 0.00031 0.00000 40 2S -0.00121 0.00000 0.00000 -0.00298 0.00000 41 3S -0.00753 0.00000 0.00000 -0.01106 0.00000 42 4PX -0.00504 0.00000 0.00001 -0.00023 0.00000 43 4PY 0.00000 -0.00031 0.00000 0.00000 -0.00270 44 4PZ -0.00001 0.00000 0.00027 0.00009 0.00000 45 5PX 0.00006 0.00000 -0.00009 -0.01024 0.00000 46 5PY 0.00000 -0.00270 0.00000 0.00000 -0.00580 47 5PZ -0.00011 0.00000 0.00489 0.00001 0.00000 48 7 H 1S 0.00000 0.00000 0.00000 -0.00018 0.00000 49 2S 0.00002 0.00000 -0.00004 -0.00014 0.00000 50 8 C 1S -0.00424 0.00000 -0.00144 0.00030 0.00000 51 2S 0.04851 0.00000 0.01681 0.00590 0.00000 52 3S 0.03501 0.00000 0.01114 -0.00093 0.00000 53 4PX 0.06717 0.00001 0.04552 0.00046 0.00000 54 4PY 0.00001 0.05360 0.00000 0.00000 0.03167 55 4PZ 0.04203 0.00000 -0.00356 -0.00345 0.00000 56 5PX 0.00032 0.00000 0.01627 0.00394 0.00000 57 5PY 0.00000 0.03039 0.00000 0.00000 0.02551 58 5PZ -0.00489 0.00000 0.00319 -0.00261 0.00000 59 9 H 1S 0.10165 0.00000 0.03025 0.02710 0.00000 60 2S 0.06626 0.00000 0.01739 0.01168 0.00000 61 10 H 1S 0.00001 0.00000 0.00000 0.00054 0.00000 62 2S 0.00089 0.00000 0.00008 0.00151 0.00000 63 11 H 1S -0.00041 0.00000 -0.00126 0.00243 0.00000 64 2S -0.00550 0.00000 -0.01152 0.00188 0.00000 36 37 38 39 40 36 5PZ 0.05078 37 5 H 1S 0.00127 0.21275 38 2S -0.00316 0.08930 0.11668 39 6 C 1S -0.00001 0.00000 0.00000 2.07849 40 2S 0.00006 0.00000 -0.00001 -0.03748 0.37527 41 3S 0.00017 0.00000 -0.00039 -0.03201 0.22820 42 4PX 0.00011 0.00000 0.00002 0.00000 0.00000 43 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4PZ 0.00478 0.00000 -0.00004 0.00000 0.00000 45 5PX -0.00001 -0.00018 -0.00016 0.00000 0.00000 46 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 5PZ 0.00215 -0.00012 -0.00122 0.00000 0.00000 48 7 H 1S -0.00012 0.00000 0.00000 0.00000 -0.00024 49 2S -0.00124 0.00000 0.00004 0.00021 -0.00299 50 8 C 1S 0.00131 0.00000 0.00000 0.00000 -0.00067 51 2S -0.01043 0.00000 0.00008 -0.00067 0.01256 52 3S -0.01527 0.00007 0.00028 -0.00080 0.01432 53 4PX 0.00749 0.00000 0.00038 -0.00418 0.04737 54 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 4PZ 0.00263 0.00000 0.00032 -0.00152 0.01722 56 5PX -0.00710 0.00059 0.00276 0.00391 -0.02457 57 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 5PZ -0.00770 0.00004 0.00024 -0.00033 0.00744 59 9 H 1S 0.00572 -0.00001 -0.00001 0.00000 0.00000 60 2S 0.00224 0.00020 0.00339 0.00000 0.00010 61 10 H 1S 0.00017 0.00000 0.00000 -0.00228 0.03914 62 2S 0.00098 0.00000 0.00001 0.00009 0.00215 63 11 H 1S -0.00265 0.00000 0.00000 0.00000 -0.00021 64 2S 0.00009 0.00000 -0.00008 0.00013 -0.00171 41 42 43 44 45 41 3S 0.30584 42 4PX 0.00000 0.57915 43 4PY 0.00000 0.00000 0.49218 44 4PZ 0.00000 0.00000 0.00000 0.57123 45 5PX 0.00000 0.03398 0.00000 0.00000 0.05937 46 5PY 0.00000 0.00000 0.09978 0.00000 0.00000 47 5PZ 0.00000 0.00000 0.00000 -0.00064 0.00000 48 7 H 1S -0.00496 -0.00033 0.00000 -0.00159 -0.00382 49 2S -0.02092 -0.00170 0.00000 -0.01693 -0.00577 50 8 C 1S -0.00118 -0.00420 0.00000 -0.00148 0.00028 51 2S 0.01628 0.04798 0.00000 0.01734 0.00603 52 3S 0.03749 0.03464 0.00000 0.01151 -0.00071 53 4PX 0.03684 0.06510 0.00000 0.04643 0.00055 54 4PY 0.00000 0.00000 0.05358 0.00000 0.00000 55 4PZ 0.01414 0.04290 0.00000 -0.00328 -0.00351 56 5PX -0.03204 0.00040 0.00000 0.01642 0.00390 57 5PY 0.00000 0.00000 0.03037 0.00000 0.00000 58 5PZ 0.00420 -0.00495 0.00000 0.00302 -0.00270 59 9 H 1S 0.00007 0.00001 0.00000 0.00000 0.00053 60 2S 0.00055 0.00088 0.00000 0.00008 0.00145 61 10 H 1S 0.02788 0.10267 0.00000 0.02922 0.02733 62 2S -0.03091 0.06690 0.00000 0.01676 0.01177 63 11 H 1S -0.00192 -0.00039 0.00000 -0.00127 0.00241 64 2S -0.00431 -0.00535 0.00000 -0.01167 0.00185 46 47 48 49 50 46 5PY 0.07201 47 5PZ 0.00000 0.05085 48 7 H 1S 0.00000 0.00119 0.21275 49 2S 0.00000 -0.00329 0.08928 0.11665 50 8 C 1S 0.00000 0.00134 0.00000 0.00000 2.07834 51 2S 0.00000 -0.01057 0.00000 0.00008 -0.03781 52 3S 0.00000 -0.01552 0.00007 0.00028 -0.02975 53 4PX 0.00000 0.00754 0.00000 0.00037 0.00000 54 4PY 0.03165 0.00000 0.00000 0.00000 0.00000 55 4PZ 0.00000 0.00255 0.00000 0.00033 0.00000 56 5PX 0.00000 -0.00725 0.00058 0.00273 0.00000 57 5PY 0.02549 0.00000 0.00000 0.00000 0.00000 58 5PZ 0.00000 -0.00744 0.00005 0.00027 0.00000 59 9 H 1S 0.00000 0.00018 0.00000 0.00000 0.00000 60 2S 0.00000 0.00104 0.00000 0.00001 0.00013 61 10 H 1S 0.00000 0.00549 -0.00001 -0.00001 0.00000 62 2S 0.00000 0.00214 0.00020 0.00339 0.00013 63 11 H 1S 0.00000 -0.00263 0.00000 0.00000 -0.00227 64 2S 0.00000 0.00012 0.00000 -0.00008 0.00025 51 52 53 54 55 51 2S 0.37982 52 3S 0.21262 0.21648 53 4PX 0.00000 0.00000 0.56492 54 4PY 0.00000 0.00000 0.00000 0.47078 55 4PZ 0.00000 0.00000 0.00000 0.00000 0.58955 56 5PX 0.00000 0.00000 0.00856 0.00000 0.00000 57 5PY 0.00000 0.00000 0.00000 0.08763 0.00000 58 5PZ 0.00000 0.00000 0.00000 0.00000 0.04496 59 9 H 1S -0.00020 -0.00222 -0.00160 0.00000 0.00001 60 2S -0.00176 -0.00688 -0.01762 0.00000 -0.00016 61 10 H 1S -0.00020 -0.00222 -0.00160 0.00000 0.00001 62 2S -0.00176 -0.00688 -0.01759 0.00000 -0.00020 63 11 H 1S 0.03888 0.03152 0.00000 0.00000 0.13254 64 2S 0.00019 -0.00876 0.00000 0.00000 0.08366 56 57 58 59 60 56 5PX 0.05965 57 5PY 0.00000 0.05670 58 5PZ 0.00000 0.00000 0.04092 59 9 H 1S 0.00336 0.00000 0.00051 0.21019 60 2S 0.01169 0.00000 0.00038 0.08535 0.10826 61 10 H 1S 0.00330 0.00000 0.00057 0.00000 0.00000 62 2S 0.01163 0.00000 0.00043 0.00000 -0.00007 63 11 H 1S 0.00000 0.00000 0.03227 -0.00001 -0.00030 64 2S 0.00000 0.00000 0.01614 -0.00029 -0.00112 61 62 63 64 61 10 H 1S 0.21019 62 2S 0.08536 0.10829 63 11 H 1S -0.00001 -0.00030 0.21101 64 2S -0.00029 -0.00112 0.08598 0.10561 Gross orbital populations: 1 1 1 N 1S 1.99870 2 2S 0.88281 3 3S 0.72888 4 4PX 0.93616 5 4PY 0.80313 6 4PZ 1.19481 7 5PX -0.12499 8 5PY 0.29762 9 5PZ 0.30843 10 2 C 1S 1.99810 11 2S 0.75966 12 3S 0.48378 13 4PX 0.91637 14 4PY 0.73700 15 4PZ 0.92750 16 5PX 0.11370 17 5PY 0.22773 18 5PZ 0.13814 19 3 C 1S 1.99810 20 2S 0.75966 21 3S 0.48376 22 4PX 0.91542 23 4PY 0.73701 24 4PZ 0.92844 25 5PX 0.11335 26 5PY 0.22775 27 5PZ 0.13852 28 4 C 1S 1.99815 29 2S 0.74987 30 3S 0.49180 31 4PX 0.94314 32 4PY 0.74898 33 4PZ 0.92621 34 5PX 0.09301 35 5PY 0.25532 36 5PZ -0.02636 37 5 H 1S 0.52347 38 2S 0.24070 39 6 C 1S 1.99815 40 2S 0.74987 41 3S 0.49171 42 4PX 0.94340 43 4PY 0.74902 44 4PZ 0.92600 45 5PX 0.09480 46 5PY 0.25530 47 5PZ -0.02824 48 7 H 1S 0.52349 49 2S 0.24062 50 8 C 1S 1.99815 51 2S 0.75482 52 3S 0.48089 53 4PX 0.92442 54 4PY 0.72207 55 4PZ 0.95372 56 5PX -0.04852 57 5PY 0.23906 58 5PZ 0.14420 59 9 H 1S 0.52078 60 2S 0.25249 61 10 H 1S 0.52077 62 2S 0.25252 63 11 H 1S 0.52204 64 2S 0.24463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164610 0.522509 0.522507 -0.044076 -0.033012 -0.044091 2 C 0.522509 5.408025 -0.228824 0.400413 0.335334 -0.040011 3 C 0.522507 -0.228824 5.408020 -0.040042 0.008787 0.400491 4 C -0.044076 0.400413 -0.040042 5.168218 -0.061167 -0.052684 5 H -0.033012 0.335334 0.008787 -0.061167 0.508020 -0.002108 6 C -0.044091 -0.040011 0.400491 -0.052684 -0.002108 5.168051 7 H -0.033027 0.008789 0.335334 -0.002107 0.000041 -0.061144 8 C -0.036492 -0.097985 -0.097983 0.533282 0.004768 0.533223 9 H 0.003458 -0.011755 0.001726 0.298368 0.003576 0.004886 10 H 0.003460 0.001725 -0.011749 0.004886 0.000006 0.298358 11 H -0.000297 0.003752 0.003751 -0.024958 -0.000082 -0.024956 7 8 9 10 11 1 N -0.033027 -0.036492 0.003458 0.003460 -0.000297 2 C 0.008789 -0.097985 -0.011755 0.001725 0.003752 3 C 0.335334 -0.097983 0.001726 -0.011749 0.003751 4 C -0.002107 0.533282 0.298368 0.004886 -0.024958 5 H 0.000041 0.004768 0.003576 0.000006 -0.000082 6 C -0.061144 0.533223 0.004886 0.298358 -0.024956 7 H 0.507959 0.004765 0.000006 0.003574 -0.000082 8 C 0.004765 5.029561 -0.014360 -0.014371 0.324411 9 H 0.000006 -0.014360 0.489164 -0.000076 -0.001720 10 H 0.003574 -0.014371 -0.000076 0.489193 -0.001720 11 H -0.000082 0.324411 -0.001720 -0.001720 0.488572 Mulliken atomic charges: 1 1 N -0.025548 2 C -0.301972 3 C -0.302016 4 C -0.180132 5 H 0.235837 6 C -0.180016 7 H 0.235892 8 C -0.168819 9 H 0.226728 10 H 0.226715 11 H 0.233330 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025548 2 C -0.066135 3 C -0.066124 4 C 0.046596 5 H 0.000000 6 C 0.046700 7 H 0.000000 8 C 0.064511 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.337611 2 C 0.138383 3 C 0.138211 4 C -0.105594 5 H 0.033679 6 C -0.105522 7 H 0.033749 8 C 0.058866 9 H 0.049717 10 H 0.049702 11 H 0.046419 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.337611 2 C 0.172061 3 C 0.171960 4 C -0.055876 5 H 0.000000 6 C -0.055819 7 H 0.000000 8 C 0.105285 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2501.0745 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0123 Y= 0.0005 Z= -2.6778 Tot= 2.6779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4078 YY= -38.1987 ZZ= -16.8968 XY= 0.0458 XZ= -0.0038 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5734 YY= -10.3643 ZZ= 10.9377 XY= 0.0458 XZ= -0.0038 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0778 YYY= 0.0302 ZZZ= 280.3718 XYY= 0.0410 XXY= 0.0064 XXZ= 107.5859 XZZ= 0.0100 YZZ= 0.0165 YYZ= 143.3704 XYZ= -0.1677 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4536 YYYY= -42.0132 ZZZZ= -2503.8969 XXXY= -0.3103 XXXZ= -0.3462 YYYX= -0.6387 YYYZ= -0.0866 ZZZX= -0.3164 ZZZY= -0.1315 XXYY= -59.4256 XXZZ= -485.0074 YYZZ= -595.8089 XXYZ= -0.0206 YYXZ= -0.1617 ZZXY= 0.5199 N-N= 2.038825102086D+02 E-N=-9.836340610649D+02 KE= 2.466911939818D+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 1.27765 20 O -0.27351 1.14228 21 O -0.25061 1.85934 22 V -0.03705 1.53692 23 V -0.02598 1.36437 24 V 0.11970 1.70730 25 V 0.13658 1.19381 26 V 0.14357 1.19710 Total kinetic energy from orbitals= 2.466911939818D+02 Exact polarizability: 67.198 0.207 23.025 0.023 -0.008 62.085 Approx polarizability: 110.526 0.382 29.072 0.018 -0.016 106.600 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jul 28 20:43:22 2008, MaxMem= 1009254400 cpu: 1.0 (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 Mon Jul 28 20:43:33 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 Mon Jul 28 20:43:44 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 Mon Jul 28 20:44:19 2008, MaxMem= 1009254400 cpu: 94.6 (Enter /share/apps//g03/l716.exe) Dipole = 4.85777455D-03 1.95974633D-04-1.05354100D+00 Polarizability= 6.71976283D+01 2.07000786D-01 2.30246162D+01 2.28361948D-02-7.81501493D-03 6.20852926D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000091012 0.000009484 0.000041726 2 6 0.000046099 -0.000006212 0.000055286 3 6 -0.000200126 -0.000016327 0.000228085 4 6 0.000061996 0.000006571 0.000000121 5 1 0.000029736 0.000000876 -0.000007929 6 6 -0.000002536 0.000006317 -0.000067899 7 1 0.000017471 0.000003535 -0.000011784 8 6 -0.000019453 -0.000007097 -0.000155404 9 1 0.000023813 0.000001087 -0.000051652 10 1 -0.000045189 0.000001409 -0.000060066 11 1 -0.000002823 0.000000357 0.000029515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228085 RMS 0.000067861 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.640736D+00 2 0.254878D-02 0.995014D-01 3 0.148220D-02 -0.537976D-04 0.371111D+00 4 -0.277251D+00 -0.950672D-03 -0.916025D-01 0.731043D+00 5 -0.951906D-03 -0.712727D-01 -0.412831D-03 0.269163D-02 0.162321D+00 6 -0.803760D-01 -0.355486D-03 -0.164374D+00 -0.650572D-01 -0.414558D-03 7 -0.278411D+00 -0.998677D-03 0.903098D-01 -0.900031D-01 -0.447621D-03 8 -0.993328D-03 -0.713213D-01 0.448156D-03 -0.449525D-03 0.566684D-02 9 0.790814D-01 0.397928D-03 -0.162699D+00 0.168991D-01 0.692912D-04 10 0.274575D-01 0.201184D-04 -0.377679D-01 -0.133694D+00 -0.268964D-03 11 0.322934D-04 0.248543D-01 -0.166049D-03 -0.279146D-03 -0.746328D-01 12 -0.915583D-01 -0.419728D-03 -0.301359D-01 0.335679D-01 0.207353D-03 13 -0.308063D-01 -0.128083D-03 0.894736D-02 -0.248873D+00 -0.100714D-02 14 -0.119714D-03 -0.399779D-02 0.385512D-04 -0.101021D-02 -0.420310D-01 15 -0.226668D-01 -0.109866D-03 0.111394D-01 0.137526D+00 0.673705D-03 16 0.262532D-01 0.000000D+00 0.382916D-01 -0.172367D-01 -0.235856D-04 17 -0.129665D-04 0.248463D-01 0.193545D-03 -0.249196D-04 -0.108620D-01 18 0.920707D-01 0.441219D-03 -0.289183D-01 -0.400631D-01 -0.179661D-03 19 -0.309297D-01 -0.122909D-03 -0.934128D-02 -0.166719D-02 -0.575418D-04 20 -0.131838D-03 -0.399114D-02 -0.470723D-04 -0.597423D-04 0.106424D-01 21 0.222851D-01 0.100150D-03 0.112565D-01 0.486223D-02 0.255828D-04 22 -0.800420D-01 -0.324109D-03 -0.386487D-03 0.396197D-01 0.122253D-03 23 -0.327221D-03 -0.109293D-01 -0.562470D-05 0.133114D-03 0.101736D-01 24 -0.385611D-03 -0.524523D-05 0.408316D-02 0.350545D-01 0.174644D-03 25 0.188436D-02 -0.300689D-04 0.448691D-03 0.217677D-02 0.000000D+00 26 -0.295099D-04 0.819259D-02 0.490705D-05 0.772622D-05 0.178887D-02 27 -0.307387D-03 0.138624D-05 -0.611719D-02 -0.314827D-01 -0.146444D-03 28 0.188584D-02 -0.292454D-04 -0.374807D-03 0.681869D-03 0.533850D-05 29 -0.301379D-04 0.819662D-02 0.154399D-05 0.524993D-05 -0.384464D-03 30 0.381710D-03 0.441664D-05 -0.611536D-02 -0.231974D-02 -0.107802D-04 31 -0.776682D-03 0.154670D-04 -0.667681D-05 -0.479643D-02 -0.633657D-04 32 0.155486D-04 -0.407898D-02 -0.132790D-05 -0.634968D-04 0.859033D-02 33 -0.708591D-05 0.000000D+00 0.769960D-03 0.261554D-02 0.136986D-04 6 7 8 9 10 6 0.676619D+00 7 -0.181894D-01 0.729353D+00 8 -0.966637D-04 0.263541D-02 0.162316D+00 9 0.534778D-01 0.658410D-01 0.193390D-03 0.678266D+00 10 -0.298673D-01 -0.178407D-01 -0.373162D-04 0.248006D-01 0.744316D+00 11 -0.942964D-04 -0.439302D-04 -0.108630D-01 0.126695D-03 0.282570D-02 12 -0.327652D+00 0.404198D-01 0.201128D-03 -0.554508D-01 0.382136D-01 13 0.134013D+00 -0.159730D-02 -0.566268D-04 -0.190583D-02 0.461727D-02 14 0.659440D-03 -0.565846D-04 0.106488D-01 -0.667222D-05 -0.157646D-04 15 -0.148684D+00 -0.487726D-02 -0.205574D-04 0.131258D-03 0.272814D-01 16 -0.244762D-01 -0.133579D+00 -0.280736D-03 0.316990D-01 -0.535457D-01 17 -0.106463D-03 -0.260912D-03 -0.746031D-01 0.194459D-03 -0.281618D-03 18 -0.560569D-01 -0.317727D-01 -0.101372D-03 -0.328107D+00 -0.163670D-01 19 0.189162D-02 -0.246371D+00 -0.920889D-03 -0.135009D+00 0.390168D-04 20 0.111877D-04 -0.916117D-03 -0.420177D-01 -0.601952D-03 0.287035D-05 21 0.192826D-03 -0.138526D+00 -0.620189D-03 -0.151283D+00 0.117387D-02 22 0.745546D-01 0.406123D-01 0.158143D-03 -0.739401D-01 -0.290575D+00 23 0.357014D-03 0.150813D-03 0.101767D-01 -0.340433D-03 -0.107082D-02 24 -0.271414D-01 -0.344452D-01 -0.153621D-03 -0.281617D-01 0.124224D+00 25 0.622812D-02 0.649932D-03 0.475685D-05 0.989642D-03 -0.282550D+00 26 0.313834D-04 0.454687D-05 -0.385308D-03 0.481360D-05 -0.111881D-02 27 -0.645305D-02 0.233643D-02 0.112576D-04 -0.111524D-02 -0.122011D+00 28 -0.972247D-03 0.193795D-02 0.179572D-05 -0.614852D-02 -0.241715D-02 29 -0.392464D-05 -0.508295D-05 0.179557D-02 -0.282426D-04 -0.493106D-04 30 -0.114778D-02 0.315756D-01 0.149398D-03 -0.623283D-02 -0.383705D-02 31 0.225066D-02 -0.475085D-02 -0.616854D-04 -0.230768D-02 0.419304D-02 32 0.123668D-04 -0.618443D-04 0.858678D-02 -0.927781D-05 -0.607645D-05 33 0.121929D-02 -0.267234D-02 -0.109273D-04 0.117334D-02 -0.584281D-02 11 12 13 14 15 11 0.141607D+00 12 0.740348D-04 0.678327D+00 13 -0.101326D-04 -0.631345D-02 0.275494D+00 14 0.700696D-02 -0.270845D-04 0.120413D-02 0.267748D-01 15 0.133105D-03 -0.995885D-02 -0.134796D+00 -0.665965D-03 0.152615D+00 16 -0.286207D-03 0.152588D-01 0.518958D-04 0.301670D-05 -0.117156D-02 17 0.717351D-02 0.591277D-04 0.314913D-05 -0.598225D-03 -0.554956D-05 18 -0.875763D-04 0.654991D-01 -0.326459D-03 -0.144749D-05 -0.307606D-03 19 0.289175D-05 0.328848D-03 -0.767759D-03 -0.587078D-05 -0.528831D-03 20 -0.597813D-03 0.171232D-05 -0.609776D-05 0.503743D-03 -0.247607D-05 21 0.547721D-05 -0.295043D-03 0.517552D-03 0.248742D-05 0.409845D-03 22 -0.106082D-02 0.669902D-01 0.117091D-02 -0.269310D-04 -0.154867D-02 23 -0.686146D-01 0.338262D-03 -0.271455D-04 0.698956D-02 -0.498604D-05 24 0.608263D-03 -0.184686D+00 -0.131728D-02 -0.385353D-05 -0.512139D-02 25 -0.111965D-02 -0.122529D+00 0.653451D-03 0.176245D-04 -0.632814D-03 26 -0.398347D-01 -0.560734D-03 0.172476D-04 -0.307734D-02 -0.367510D-05 27 -0.558204D-03 -0.124848D+00 0.980359D-03 0.387791D-05 0.338066D-03 28 -0.489054D-04 -0.358360D-02 -0.621410D-04 0.864333D-05 0.115996D-03 29 0.826582D-02 -0.148274D-04 0.872699D-05 -0.192948D-02 0.000000D+00 30 -0.162799D-04 -0.105182D-02 0.273533D-03 0.000000D+00 0.130535D-03 31 -0.121004D-04 0.292052D-01 0.118995D-03 0.166952D-05 0.129850D-02 32 0.563557D-02 0.140755D-03 0.197439D-05 -0.289950D-03 0.617510D-05 33 -0.251683D-04 -0.974767D-02 -0.730490D-04 0.000000D+00 -0.692611D-03 16 17 18 19 20 16 0.744853D+00 17 0.281553D-02 0.141594D+00 18 -0.375717D-01 -0.276569D-03 0.678014D+00 19 0.481447D-02 -0.108434D-04 0.645772D-02 0.273009D+00 20 -0.436301D-05 0.700543D-02 0.324834D-04 0.111447D-02 0.267614D-01 21 -0.271433D-01 -0.122477D-03 -0.101387D-01 0.135996D+00 0.603851D-03 22 -0.288779D+00 -0.101279D-02 -0.679516D-01 0.114402D-02 -0.274661D-04 23 -0.100351D-02 -0.686078D-01 -0.291901D-03 -0.272636D-04 0.699283D-02 24 -0.125175D+00 -0.562470D-03 -0.186466D+00 0.137596D-02 0.858183D-05 25 -0.248452D-02 -0.514936D-04 0.356940D-02 -0.585500D-04 0.887034D-05 26 -0.511363D-04 0.826902D-02 0.187169D-04 0.872211D-05 -0.192885D-02 27 0.382361D-02 0.196318D-04 -0.984901D-03 -0.274982D-03 -0.167187D-05 28 -0.284753D+00 -0.116269D-02 0.121028D+00 0.657362D-03 0.171897D-04 29 -0.116155D-02 -0.398513D-01 0.579126D-03 0.172921D-04 -0.308078D-02 30 0.120490D+00 0.575955D-03 -0.122570D+00 -0.977721D-03 -0.512100D-05 31 0.440597D-02 0.000000D+00 -0.290729D-01 0.130471D-03 0.222135D-05 32 -0.685756D-05 0.563409D-02 -0.133018D-03 0.193786D-05 -0.289499D-03 33 0.597461D-02 0.308090D-04 -0.996389D-02 0.807309D-04 0.000000D+00 21 22 23 24 25 21 0.155194D+00 22 0.160674D-02 0.666978D+00 23 0.101020D-04 0.243128D-02 0.149067D+00 24 -0.509157D-02 -0.417611D-03 -0.123345D-03 0.758960D+00 25 -0.117731D-03 -0.157090D-01 -0.889045D-04 -0.169767D-01 0.295536D+00 26 -0.105750D-05 -0.959612D-04 0.384716D-02 -0.818001D-04 0.123978D-02 27 0.126839D-03 0.178672D-01 0.828773D-04 0.104689D-01 0.128965D+00 28 0.635147D-03 -0.156968D-01 -0.952560D-04 0.167314D-01 -0.825909D-03 29 0.209869D-05 -0.880297D-04 0.384606D-02 0.768647D-04 -0.498873D-05 30 0.331843D-03 -0.181055D-01 -0.858207D-04 0.104585D-01 -0.597904D-03 31 -0.129037D-02 -0.587235D-01 -0.750813D-04 0.133098D-02 0.727922D-03 32 -0.602578D-05 -0.755750D-04 -0.429409D-01 0.619822D-04 0.231672D-04 33 -0.703687D-03 0.133123D-02 0.638557D-04 -0.347302D+00 0.653053D-03 26 27 28 29 30 26 0.270356D-01 27 0.587959D-03 0.127226D+00 28 -0.533651D-05 0.586764D-03 0.297862D+00 29 0.268292D-03 0.264495D-05 0.128532D-02 0.270466D-01 30 -0.289515D-05 0.385927D-03 -0.127364D+00 -0.611145D-03 0.124840D+00 31 0.227370D-04 -0.483099D-03 0.730109D-03 0.225082D-04 0.481075D-03 32 -0.417526D-02 -0.331490D-05 0.231420D-04 -0.417298D-02 0.137116D-05 33 0.238165D-05 0.972993D-03 -0.654165D-03 -0.422913D-05 0.971295D-03 31 32 33 31 0.587410D-01 32 0.148080D-03 0.275009D-01 33 -0.140571D-02 -0.696856D-04 0.363303D+00 Leave Link 716 at Mon Jul 28 20:44:30 2008, MaxMem= 1009254400 cpu: 0.7 (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 Mon Jul 28 20:44:42 2008, MaxMem= 1009254400 cpu: 3.9 (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 203.8825102086 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= 0 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 Mon Jul 28 20:44:53 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= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Mon Jul 28 20:45:04 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 203.8823253737 hartrees. Leave Link 303 at Mon Jul 28 20:45:15 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 Mon Jul 28 20:45:28 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. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239411868786 DIIS: error= 1.25D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239411868786 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=3.68D-03 OVMax= 1.16D-02 Cycle 2 Pass 1 IDiag 1: E= -248.239421536830 Delta-E= -0.000009668044 Rises=F Damp=F DIIS: error= 1.68D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239421536830 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=-9.67D-06 OVMax= 7.44D-03 Cycle 3 Pass 1 IDiag 1: E= -248.239509132804 Delta-E= -0.000087595974 Rises=F Damp=F DIIS: error= 6.91D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239509132804 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 0.196D+00 0.804D+00 Coeff: 0.153D+00 0.322D+00 0.525D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.23D-05 MaxDP=9.75D-04 DE=-8.76D-05 OVMax= 1.99D-03 Cycle 4 Pass 1 IDiag 1: E= -248.239531842883 Delta-E= -0.000022710079 Rises=F Damp=F DIIS: error= 6.22D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239531842883 IErMin= 4 ErrMin= 6.22D-06 ErrMax= 6.22D-06 EMaxC= 1.00D-01 BMatC= 3.86D-09 BMatP= 1.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-02 0.106D-01 0.250D-01 0.963D+00 Coeff: 0.168D-02 0.106D-01 0.250D-01 0.963D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.26D-06 MaxDP=3.18D-05 DE=-2.27D-05 OVMax= 3.06D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239531846849 Delta-E= -0.000000003966 Rises=F Damp=F DIIS: error= 6.96D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239531846849 IErMin= 4 ErrMin= 6.22D-06 ErrMax= 6.96D-06 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 3.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.710D-04 0.324D-02 0.762D-02 0.419D+00 0.570D+00 Coeff: 0.710D-04 0.324D-02 0.762D-02 0.419D+00 0.570D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=1.71D-05 DE=-3.97D-09 OVMax= 2.81D-05 Cycle 6 Pass 1 IDiag 1: E= -248.239531847848 Delta-E= -0.000000000999 Rises=F Damp=F DIIS: error= 5.23D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239531847848 IErMin= 6 ErrMin= 5.23D-06 ErrMax= 5.23D-06 EMaxC= 1.00D-01 BMatC= 6.29D-10 BMatP= 1.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-03-0.336D-03-0.122D-02 0.472D-01 0.393D+00 0.562D+00 Coeff: -0.328D-03-0.336D-03-0.122D-02 0.472D-01 0.393D+00 0.562D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.03D-07 MaxDP=9.33D-06 DE=-9.99D-10 OVMax= 1.36D-05 Cycle 7 Pass 1 IDiag 1: E= -248.239531848481 Delta-E= -0.000000000633 Rises=F Damp=F DIIS: error= 8.77D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239531848481 IErMin= 7 ErrMin= 8.77D-07 ErrMax= 8.77D-07 EMaxC= 1.00D-01 BMatC= 4.82D-11 BMatP= 6.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-03-0.402D-03-0.118D-02 0.694D-02 0.216D+00 0.352D+00 Coeff-Com: 0.427D+00 Coeff: -0.209D-03-0.402D-03-0.118D-02 0.694D-02 0.216D+00 0.352D+00 Coeff: 0.427D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=1.84D-06 DE=-6.33D-10 OVMax= 2.50D-06 Cycle 8 Pass 1 IDiag 1: E= -248.239531848534 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239531848534 IErMin= 8 ErrMin= 1.17D-07 ErrMax= 1.17D-07 EMaxC= 1.00D-01 BMatC= 4.82D-13 BMatP= 4.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.363D-04-0.105D-03-0.203D-03-0.721D-03 0.356D-01 0.605D-01 Coeff-Com: 0.103D+00 0.802D+00 Coeff: -0.363D-04-0.105D-03-0.203D-03-0.721D-03 0.356D-01 0.605D-01 Coeff: 0.103D+00 0.802D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=2.82D-07 DE=-5.27D-11 OVMax= 4.89D-07 Cycle 9 Pass 1 IDiag 1: E= -248.239531848535 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.95D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -248.239531848535 IErMin= 9 ErrMin= 3.95D-08 ErrMax= 3.95D-08 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 4.82D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-04 0.505D-05 0.867D-04-0.132D-02-0.149D-01-0.234D-01 Coeff-Com: -0.174D-01 0.353D+00 0.704D+00 Coeff: 0.138D-04 0.505D-05 0.867D-04-0.132D-02-0.149D-01-0.234D-01 Coeff: -0.174D-01 0.353D+00 0.704D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.25D-09 MaxDP=8.65D-08 DE=-7.39D-13 OVMax= 1.92D-07 SCF Done: E(RB+HF-LYP) = -248.239531849 A.U. after 9 cycles Convg = 0.8254D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911798125D+02 PE=-9.836335353662D+02 EE= 2.848204983315D+02 Leave Link 502 at Mon Jul 28 20:45:44 2008, MaxMem= 1009254400 cpu: 21.6 (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 Mon Jul 28 20:45:55 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 Mon Jul 28 20:46:06 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 Mon Jul 28 20:46:17 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 Mon Jul 28 20:46:43 2008, MaxMem= 1009254400 cpu: 60.4 (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= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 2967066. 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. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.46D-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 0.671999D+02 2 0.207005D+00 0.230254D+02 3 -0.341881D-02 -0.789162D-02 0.620865D+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 Mon Jul 28 20:47:00 2008, MaxMem= 1009254400 cpu: 25.3 (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 -- -14.33827 -10.23743 -10.23486 -10.22470 -10.21720 Alpha occ. eigenvalues -- -10.21442 -0.95215 -0.81307 -0.77174 -0.63803 Alpha occ. eigenvalues -- -0.63632 -0.53605 -0.48703 -0.48101 -0.44163 Alpha occ. eigenvalues -- -0.41209 -0.40108 -0.37450 -0.29402 -0.27350 Alpha occ. eigenvalues -- -0.25060 Alpha virt. eigenvalues -- -0.03705 -0.02600 0.11971 0.13633 0.14260 Alpha virt. eigenvalues -- 0.14798 0.17319 0.17724 0.21004 0.23347 Alpha virt. eigenvalues -- 0.26727 0.26837 0.28943 0.31184 0.34554 Alpha virt. eigenvalues -- 0.35211 0.36079 0.37825 0.40552 0.41496 Alpha virt. eigenvalues -- 0.43803 0.43811 0.45225 0.48563 0.50343 Alpha virt. eigenvalues -- 0.56586 0.61632 0.63995 0.66333 0.67004 Alpha virt. eigenvalues -- 0.70499 0.71340 0.90013 1.04996 1.06331 Alpha virt. eigenvalues -- 1.07377 1.09286 1.14250 1.18989 1.20951 Alpha virt. eigenvalues -- 1.36762 1.44150 1.66470 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164555 0.521564 0.523396 -0.043433 -0.032843 -0.044717 2 C 0.521564 5.401992 -0.228859 0.402146 0.336895 -0.039815 3 C 0.523396 -0.228859 5.414511 -0.040245 0.008546 0.398544 4 C -0.043433 0.402146 -0.040245 5.157196 -0.059898 -0.052685 5 H -0.032843 0.336895 0.008546 -0.059898 0.498095 -0.002036 6 C -0.044717 -0.039815 0.398544 -0.052685 -0.002036 5.179693 7 H -0.033176 0.009037 0.333615 -0.002180 0.000041 -0.062447 8 C -0.036488 -0.096826 -0.099144 0.533452 0.004784 0.532897 9 H 0.003409 -0.011680 0.001737 0.301042 0.003322 0.004861 10 H 0.003509 0.001714 -0.011810 0.004909 0.000006 0.295470 11 H -0.000298 0.003804 0.003700 -0.023903 -0.000080 -0.026018 7 8 9 10 11 1 N -0.033176 -0.036488 0.003409 0.003509 -0.000298 2 C 0.009037 -0.096826 -0.011680 0.001714 0.003804 3 C 0.333615 -0.099144 0.001737 -0.011810 0.003700 4 C -0.002180 0.533452 0.301042 0.004909 -0.023903 5 H 0.000041 0.004784 0.003322 0.000006 -0.000080 6 C -0.062447 0.532897 0.004861 0.295470 -0.026018 7 H 0.518029 0.004746 0.000006 0.003839 -0.000085 8 C 0.004746 5.029700 -0.015060 -0.013632 0.324397 9 H 0.000006 -0.015060 0.480101 -0.000076 -0.001738 10 H 0.003839 -0.013632 -0.000076 0.498474 -0.001699 11 H -0.000085 0.324397 -0.001738 -0.001699 0.488620 Mulliken atomic charges: 1 1 N -0.025478 2 C -0.299973 3 C -0.303991 4 C -0.176402 5 H 0.243168 6 C -0.183746 7 H 0.228576 8 C -0.168826 9 H 0.234078 10 H 0.219296 11 H 0.233299 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025478 2 C -0.056805 3 C -0.075415 4 C 0.057676 5 H 0.000000 6 C 0.035549 7 H 0.000000 8 C 0.064473 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.337552 2 C 0.140975 3 C 0.135649 4 C -0.102729 5 H 0.041020 6 C -0.108346 7 H 0.026423 8 C 0.058813 9 H 0.056928 10 H 0.042428 11 H 0.046391 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.337552 2 C 0.181995 3 C 0.162072 4 C -0.045801 5 H 0.000000 6 C -0.065918 7 H 0.000000 8 C 0.105204 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2501.0758 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3104 Y= -0.0005 Z= -2.6779 Tot= 2.6958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4087 YY= -38.1992 ZZ= -16.8972 XY= 0.0459 XZ= 1.2016 YZ= 0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5737 YY= -10.3641 ZZ= 10.9379 XY= 0.0459 XZ= 1.2016 YZ= 0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6019 YYY= 0.0280 ZZZ= 280.3771 XYY= -0.1776 XXY= 0.0015 XXZ= 107.5897 XZZ= -5.0574 YZZ= 0.0008 YYZ= 143.3720 XYZ= -0.1680 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4655 YYYY= -42.0146 ZZZZ= -2503.9385 XXXY= -0.3099 XXXZ= 5.9777 YYYX= -0.6386 YYYZ= -0.0782 ZZZX= 22.7868 ZZZY= -0.0602 XXYY= -59.4269 XXZZ= -485.0243 YYZZ= -595.8160 XXYZ= -0.0022 YYXZ= 0.6604 ZZXY= 0.5208 N-N= 2.038823253737D+02 E-N=-9.836335400069D+02 KE= 2.466911798125D+02 Exact polarizability: 67.200 0.207 23.025 -0.003 -0.008 62.087 Approx polarizability: 110.534 0.382 29.073 -0.110 -0.016 106.602 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jul 28 20:47:11 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole =-1.22124572D-01-1.95181728D-04-1.05355954D+00 Polarizability= 6.71999083D+01 2.07004708D-01 2.30254294D+01 -3.41880773D-03-7.89161599D-03 6.20865142D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000815886 0.000010563 0.000041362 2 6 -0.000467173 -0.000009326 0.000506370 3 6 -0.000706188 -0.000019228 -0.000212165 4 6 0.000104991 0.000005856 -0.000434402 5 1 0.000174777 0.000002874 -0.000182561 6 6 0.000038337 0.000005269 0.000357085 7 1 0.000187028 0.000005457 0.000175667 8 6 -0.000199026 -0.000009021 -0.000157103 9 1 0.000136313 0.000003093 0.000118841 10 1 0.000100241 0.000003612 -0.000239666 11 1 -0.000185186 0.000000851 0.000026572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815886 RMS 0.000266540 Leave Link 716 at Mon Jul 28 20:47:24 2008, MaxMem= 1009254400 cpu: 7.1 (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= 1. Leave Link 106 at Mon Jul 28 20:47:36 2008, MaxMem= 1009254400 cpu: 2.2 (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 203.8825102086 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= 0 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 Mon Jul 28 20:47:47 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= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Mon Jul 28 20:47:58 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 203.8826950436 hartrees. Leave Link 303 at Mon Jul 28 20:48:09 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 Mon Jul 28 20:48:20 2008, MaxMem= 1009254400 cpu: 0.2 (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. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239430228513 DIIS: error= 1.25D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239430228513 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=3.66D-03 OVMax= 1.16D-02 Cycle 2 Pass 1 IDiag 1: E= -248.239439902995 Delta-E= -0.000009674482 Rises=F Damp=F DIIS: error= 1.68D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239439902995 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=-9.67D-06 OVMax= 7.44D-03 Cycle 3 Pass 1 IDiag 1: E= -248.239527493781 Delta-E= -0.000087590786 Rises=F Damp=F DIIS: error= 6.91D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239527493781 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 0.196D+00 0.804D+00 Coeff: 0.153D+00 0.322D+00 0.525D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.23D-05 MaxDP=9.81D-04 DE=-8.76D-05 OVMax= 1.99D-03 Cycle 4 Pass 1 IDiag 1: E= -248.239550204171 Delta-E= -0.000022710390 Rises=F Damp=F DIIS: error= 6.22D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239550204171 IErMin= 4 ErrMin= 6.22D-06 ErrMax= 6.22D-06 EMaxC= 1.00D-01 BMatC= 3.66D-09 BMatP= 1.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-02 0.104D-01 0.246D-01 0.964D+00 Coeff: 0.156D-02 0.104D-01 0.246D-01 0.964D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.19D-06 MaxDP=3.07D-05 DE=-2.27D-05 OVMax= 2.30D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239550208761 Delta-E= -0.000000004590 Rises=F Damp=F DIIS: error= 3.39D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239550208761 IErMin= 5 ErrMin= 3.39D-06 ErrMax= 3.39D-06 EMaxC= 1.00D-01 BMatC= 7.19D-10 BMatP= 3.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-03 0.200D-02 0.449D-02 0.306D+00 0.688D+00 Coeff: -0.128D-03 0.200D-02 0.449D-02 0.306D+00 0.688D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.38D-07 MaxDP=1.10D-05 DE=-4.59D-09 OVMax= 1.56D-05 Cycle 6 Pass 1 IDiag 1: E= -248.239550209205 Delta-E= -0.000000000444 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239550209205 IErMin= 6 ErrMin= 2.55D-06 ErrMax= 2.55D-06 EMaxC= 1.00D-01 BMatC= 3.51D-10 BMatP= 7.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-03-0.495D-03-0.158D-02 0.236D-01 0.423D+00 0.556D+00 Coeff: -0.318D-03-0.495D-03-0.158D-02 0.236D-01 0.423D+00 0.556D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.52D-07 MaxDP=5.28D-06 DE=-4.44D-10 OVMax= 8.87D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239550209577 Delta-E= -0.000000000372 Rises=F Damp=F DIIS: error= 9.53D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239550209577 IErMin= 7 ErrMin= 9.53D-07 ErrMax= 9.53D-07 EMaxC= 1.00D-01 BMatC= 2.40D-11 BMatP= 3.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-03-0.392D-03-0.114D-02 0.651D-02 0.255D+00 0.358D+00 Coeff-Com: 0.382D+00 Coeff: -0.202D-03-0.392D-03-0.114D-02 0.651D-02 0.255D+00 0.358D+00 Coeff: 0.382D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.80D-08 MaxDP=1.70D-06 DE=-3.72D-10 OVMax= 2.29D-06 Cycle 8 Pass 1 IDiag 1: E= -248.239550209603 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239550209603 IErMin= 8 ErrMin= 1.15D-07 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 6.57D-13 BMatP= 2.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-04-0.963D-04-0.174D-03-0.866D-03 0.375D-01 0.553D-01 Coeff-Com: 0.137D+00 0.772D+00 Coeff: -0.314D-04-0.963D-04-0.174D-03-0.866D-03 0.375D-01 0.553D-01 Coeff: 0.137D+00 0.772D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=2.31D-07 DE=-2.61D-11 OVMax= 5.36D-07 Cycle 9 Pass 1 IDiag 1: E= -248.239550209604 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.10D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -248.239550209604 IErMin= 9 ErrMin= 4.10D-08 ErrMax= 4.10D-08 EMaxC= 1.00D-01 BMatC= 1.19D-13 BMatP= 6.57D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-04 0.289D-05 0.823D-04-0.134D-02-0.170D-01-0.235D-01 Coeff-Com: 0.123D-01 0.372D+00 0.658D+00 Coeff: 0.130D-04 0.289D-05 0.823D-04-0.134D-02-0.170D-01-0.235D-01 Coeff: 0.123D-01 0.372D+00 0.658D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.06D-09 MaxDP=1.06D-07 DE=-1.14D-12 OVMax= 1.83D-07 SCF Done: E(RB+HF-LYP) = -248.239550210 A.U. after 9 cycles Convg = 0.8057D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911651686D+02 PE=-9.836340297103D+02 EE= 2.848206192885D+02 Leave Link 502 at Mon Jul 28 20:48:36 2008, MaxMem= 1009254400 cpu: 21.1 (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 Mon Jul 28 20:48:46 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 Mon Jul 28 20:48:57 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 Mon Jul 28 20:49:08 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 Mon Jul 28 20:49:34 2008, MaxMem= 1009254400 cpu: 60.3 (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= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 2967066. 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. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.70D-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 0.671993D+02 2 0.206994D+00 0.230253D+02 3 0.490758D-01 -0.773840D-02 0.620867D+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 Mon Jul 28 20:49:52 2008, MaxMem= 1009254400 cpu: 26.3 (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 -- -14.33828 -10.23745 -10.23486 -10.22469 -10.21720 Alpha occ. eigenvalues -- -10.21441 -0.95216 -0.81306 -0.77175 -0.63804 Alpha occ. eigenvalues -- -0.63632 -0.53606 -0.48704 -0.48101 -0.44164 Alpha occ. eigenvalues -- -0.41208 -0.40109 -0.37451 -0.29402 -0.27351 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03705 -0.02601 0.11971 0.13636 0.14261 Alpha virt. eigenvalues -- 0.14800 0.17317 0.17723 0.21002 0.23346 Alpha virt. eigenvalues -- 0.26728 0.26836 0.28943 0.31182 0.34553 Alpha virt. eigenvalues -- 0.35211 0.36078 0.37828 0.40551 0.41495 Alpha virt. eigenvalues -- 0.43802 0.43812 0.45224 0.48562 0.50343 Alpha virt. eigenvalues -- 0.56586 0.61632 0.63996 0.66329 0.67002 Alpha virt. eigenvalues -- 0.70497 0.71337 0.90009 1.04999 1.06327 Alpha virt. eigenvalues -- 1.07378 1.09287 1.14252 1.18988 1.20951 Alpha virt. eigenvalues -- 1.36761 1.44151 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164635 0.523411 0.521573 -0.044717 -0.033165 -0.043462 2 C 0.523411 5.414514 -0.228861 0.398495 0.333604 -0.040211 3 C 0.521573 -0.228861 5.401983 -0.039843 0.009033 0.402253 4 C -0.044717 0.398495 -0.039843 5.179801 -0.062457 -0.052676 5 H -0.033165 0.333604 0.009033 -0.062457 0.518141 -0.002180 6 C -0.043462 -0.040211 0.402253 -0.052676 -0.002180 5.156974 7 H -0.032860 0.008545 0.336886 -0.002036 0.000041 -0.059864 8 C -0.036488 -0.099144 -0.096822 0.532954 0.004749 0.533392 9 H 0.003508 -0.011823 0.001714 0.295489 0.003841 0.004909 10 H 0.003410 0.001736 -0.011682 0.004861 0.000006 0.301041 11 H -0.000297 0.003702 0.003803 -0.026021 -0.000085 -0.023901 7 8 9 10 11 1 N -0.032860 -0.036488 0.003508 0.003410 -0.000297 2 C 0.008545 -0.099144 -0.011823 0.001736 0.003702 3 C 0.336886 -0.096822 0.001714 -0.011682 0.003803 4 C -0.002036 0.532954 0.295489 0.004861 -0.026021 5 H 0.000041 0.004749 0.003841 0.000006 -0.000085 6 C -0.059864 0.533392 0.004909 0.301041 -0.023901 7 H 0.498084 0.004783 0.000006 0.003320 -0.000080 8 C 0.004783 5.029632 -0.013615 -0.015065 0.324416 9 H 0.000006 -0.013615 0.498403 -0.000076 -0.001699 10 H 0.003320 -0.015065 -0.000076 0.480089 -0.001739 11 H -0.000080 0.324416 -0.001699 -0.001739 0.488525 Mulliken atomic charges: 1 1 N -0.025547 2 C -0.303967 3 C -0.300036 4 C -0.183850 5 H 0.228473 6 C -0.176274 7 H 0.243175 8 C -0.168793 9 H 0.219343 10 H 0.234100 11 H 0.233376 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025547 2 C -0.075494 3 C -0.056861 4 C 0.035493 5 H 0.000000 6 C 0.057826 7 H 0.000000 8 C 0.064583 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.337639 2 C 0.135804 3 C 0.140788 4 C -0.108402 5 H 0.026306 6 C -0.102642 7 H 0.041045 8 C 0.058849 9 H 0.042478 10 H 0.056948 11 H 0.046464 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.337639 2 C 0.162110 3 C 0.181833 4 C -0.065924 5 H 0.000000 6 C -0.045694 7 H 0.000000 8 C 0.105313 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2501.0777 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3351 Y= 0.0015 Z= -2.6777 Tot= 2.6986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4105 YY= -38.1991 ZZ= -16.8981 XY= 0.0457 XZ= -1.2092 YZ= -0.0049 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5746 YY= -10.3632 ZZ= 10.9378 XY= 0.0457 XZ= -1.2092 YZ= -0.0049 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7576 YYY= 0.0324 ZZZ= 280.3810 XYY= 0.2597 XXY= 0.0113 XXZ= 107.5959 XZZ= 5.0774 YZZ= 0.0321 YYZ= 143.3720 XYZ= -0.1674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4804 YYYY= -42.0144 ZZZZ= -2503.9565 XXXY= -0.3109 XXXZ= -6.6700 YYYX= -0.6389 YYYZ= -0.0949 ZZZX= -23.4196 ZZZY= -0.2027 XXYY= -59.4280 XXZZ= -485.0517 YYZZ= -595.8161 XXYZ= -0.0391 YYXZ= -0.9838 ZZXY= 0.5188 N-N= 2.038826950436D+02 E-N=-9.836340335581D+02 KE= 2.466911651686D+02 Exact polarizability: 67.199 0.207 23.025 0.049 -0.008 62.087 Approx polarizability: 110.530 0.382 29.073 0.147 -0.015 106.604 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jul 28 20:50:03 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole = 1.31840442D-01 5.87126761D-04-1.05347347D+00 Polarizability= 6.71992645D+01 2.06993833D-01 2.30253259D+01 4.90758117D-02-7.73840231D-03 6.20866556D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000633825 0.000008404 0.000040720 2 6 0.000557280 -0.000003017 -0.000384028 3 6 0.000307868 -0.000013505 0.000680053 4 6 0.000015316 0.000007429 0.000427733 5 1 -0.000143166 -0.000001225 0.000177259 6 6 -0.000039590 0.000007222 -0.000499656 7 1 -0.000124590 0.000001708 -0.000188624 8 6 0.000160130 -0.000005171 -0.000158656 9 1 -0.000118338 -0.000001043 -0.000233355 10 1 -0.000160672 -0.000000665 0.000108427 11 1 0.000179588 -0.000000136 0.000030127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680053 RMS 0.000255042 Leave Link 716 at Mon Jul 28 20:50:13 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=1 IStep= 2. Leave Link 106 at Mon Jul 28 20:50:24 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 0.0019 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 203.8825102086 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= 0 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 Mon Jul 28 20:50:35 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= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Mon Jul 28 20:50:46 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 203.8824691895 hartrees. Leave Link 303 at Mon Jul 28 20:50:57 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 Mon Jul 28 20:51:08 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. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420678311 DIIS: error= 6.71D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420678311 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=3.90D-04 MaxDP=3.63D-03 OVMax= 2.74D-03 Cycle 2 Pass 1 IDiag 1: E= -248.239457629125 Delta-E= -0.000036950813 Rises=F Damp=F DIIS: error= 2.79D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239457629125 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=6.10D-05 MaxDP=5.31D-04 DE=-3.70D-05 OVMax= 7.53D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239461776696 Delta-E= -0.000004147571 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239461776696 IErMin= 3 ErrMin= 1.18D-05 ErrMax= 1.18D-05 EMaxC= 1.00D-01 BMatC= 8.78D-09 BMatP= 2.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.364D-03 0.468D-01 0.953D+00 Coeff: 0.364D-03 0.468D-01 0.953D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.23D-06 MaxDP=4.19D-05 DE=-4.15D-06 OVMax= 8.09D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239461780537 Delta-E= -0.000000003842 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239461780537 IErMin= 3 ErrMin= 1.18D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 8.63D-09 BMatP= 8.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-02 0.222D-01 0.587D+00 0.392D+00 Coeff: -0.201D-02 0.222D-01 0.587D+00 0.392D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=2.44D-05 DE=-3.84D-09 OVMax= 5.29D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239461791126 Delta-E= -0.000000010589 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239461791126 IErMin= 5 ErrMin= 1.93D-06 ErrMax= 1.93D-06 EMaxC= 1.00D-01 BMatC= 1.70D-10 BMatP= 8.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-03-0.565D-03-0.361D-02 0.115D+00 0.889D+00 Coeff: -0.378D-03-0.565D-03-0.361D-02 0.115D+00 0.889D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.34D-07 MaxDP=3.73D-06 DE=-1.06D-08 OVMax= 6.74D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239461791329 Delta-E= -0.000000000202 Rises=F Damp=F DIIS: error= 9.43D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239461791329 IErMin= 6 ErrMin= 9.43D-07 ErrMax= 9.43D-07 EMaxC= 1.00D-01 BMatC= 2.53D-11 BMatP= 1.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-03-0.763D-03-0.138D-01 0.549D-01 0.490D+00 0.469D+00 Coeff: -0.160D-03-0.763D-03-0.138D-01 0.549D-01 0.490D+00 0.469D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=1.79D-06 DE=-2.02D-10 OVMax= 3.15D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239461791355 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 4.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239461791355 IErMin= 7 ErrMin= 4.09D-07 ErrMax= 4.09D-07 EMaxC= 1.00D-01 BMatC= 4.31D-12 BMatP= 2.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.993D-05-0.274D-03-0.530D-02 0.586D-02 0.765D-01 0.292D+00 Coeff-Com: 0.631D+00 Coeff: -0.993D-05-0.274D-03-0.530D-02 0.586D-02 0.765D-01 0.292D+00 Coeff: 0.631D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.81D-08 MaxDP=7.52D-07 DE=-2.61D-11 OVMax= 1.08D-06 Cycle 8 Pass 1 IDiag 1: E= -248.239461791360 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 6.16D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239461791360 IErMin= 8 ErrMin= 6.16D-08 ErrMax= 6.16D-08 EMaxC= 1.00D-01 BMatC= 3.19D-13 BMatP= 4.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.913D-05-0.582D-04-0.690D-03-0.294D-02-0.163D-01 0.971D-01 Coeff-Com: 0.315D+00 0.608D+00 Coeff: 0.913D-05-0.582D-04-0.690D-03-0.294D-02-0.163D-01 0.971D-01 Coeff: 0.315D+00 0.608D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=1.69D-07 DE=-4.72D-12 OVMax= 2.22D-07 Cycle 9 Pass 1 IDiag 1: E= -248.239461791360 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.97D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -248.239461791360 IErMin= 9 ErrMin= 1.97D-08 ErrMax= 1.97D-08 EMaxC= 1.00D-01 BMatC= 1.75D-14 BMatP= 3.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.430D-05-0.130D-04 0.113D-03-0.196D-02-0.146D-01 0.244D-01 Coeff-Com: 0.105D+00 0.273D+00 0.613D+00 Coeff: 0.430D-05-0.130D-04 0.113D-03-0.196D-02-0.146D-01 0.244D-01 Coeff: 0.105D+00 0.273D+00 0.613D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.24D-09 MaxDP=6.22D-08 DE=-9.09D-13 OVMax= 8.72D-08 SCF Done: E(RB+HF-LYP) = -248.239461791 A.U. after 9 cycles Convg = 0.3239D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911406140D+02 PE=-9.836338368589D+02 EE= 2.848207652641D+02 Leave Link 502 at Mon Jul 28 20:51:26 2008, MaxMem= 1009254400 cpu: 25.2 (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 Mon Jul 28 20:51:37 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 Mon Jul 28 20:51:48 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 Mon Jul 28 20:51:58 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 Mon Jul 28 20:52:24 2008, MaxMem= 1009254400 cpu: 60.4 (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= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 2967066. 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= 4.87D-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 0.671984D+02 2 0.207060D+00 0.230254D+02 3 0.227604D-01 -0.171587D-01 0.620861D+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 Mon Jul 28 20:52:41 2008, MaxMem= 1009254400 cpu: 24.2 (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 -- -14.33827 -10.23615 -10.23613 -10.22469 -10.21581 Alpha occ. eigenvalues -- -10.21578 -0.95215 -0.81304 -0.77174 -0.63801 Alpha occ. eigenvalues -- -0.63632 -0.53602 -0.48699 -0.48101 -0.44164 Alpha occ. eigenvalues -- -0.41210 -0.40106 -0.37455 -0.29401 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02599 0.11968 0.13657 0.14356 Alpha virt. eigenvalues -- 0.14803 0.17340 0.17596 0.21017 0.23342 Alpha virt. eigenvalues -- 0.26751 0.26803 0.28952 0.31166 0.34558 Alpha virt. eigenvalues -- 0.35216 0.36092 0.37807 0.40551 0.41510 Alpha virt. eigenvalues -- 0.43803 0.43807 0.45224 0.48561 0.50342 Alpha virt. eigenvalues -- 0.56588 0.61633 0.63992 0.66321 0.67012 Alpha virt. eigenvalues -- 0.70500 0.71336 0.90013 1.05010 1.06395 Alpha virt. eigenvalues -- 1.07307 1.09283 1.14276 1.18969 1.20946 Alpha virt. eigenvalues -- 1.36763 1.44145 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164671 0.522473 0.522479 -0.044083 -0.033008 -0.044103 2 C 0.522473 5.408129 -0.228823 0.400381 0.335342 -0.040022 3 C 0.522479 -0.228823 5.408184 -0.040056 0.008787 0.400442 4 C -0.044083 0.400381 -0.040056 5.168361 -0.061165 -0.052730 5 H -0.033008 0.335342 0.008787 -0.061165 0.507948 -0.002107 6 C -0.044103 -0.040022 0.400442 -0.052730 -0.002107 5.168299 7 H -0.033023 0.008791 0.335327 -0.002108 0.000041 -0.061154 8 C -0.036499 -0.098011 -0.098020 0.533236 0.004767 0.533175 9 H 0.003458 -0.011746 0.001726 0.298375 0.003576 0.004884 10 H 0.003460 0.001725 -0.011742 0.004884 0.000006 0.298339 11 H -0.000297 0.003752 0.003750 -0.024952 -0.000082 -0.024960 7 8 9 10 11 1 N -0.033023 -0.036499 0.003458 0.003460 -0.000297 2 C 0.008791 -0.098011 -0.011746 0.001725 0.003752 3 C 0.335327 -0.098020 0.001726 -0.011742 0.003750 4 C -0.002108 0.533236 0.298375 0.004884 -0.024952 5 H 0.000041 0.004767 0.003576 0.000006 -0.000082 6 C -0.061154 0.533175 0.004884 0.298339 -0.024960 7 H 0.507980 0.004764 0.000006 0.003576 -0.000082 8 C 0.004764 5.029790 -0.014373 -0.014377 0.324404 9 H 0.000006 -0.014373 0.489100 -0.000076 -0.001718 10 H 0.003576 -0.014377 -0.000076 0.489215 -0.001718 11 H -0.000082 0.324404 -0.001718 -0.001718 0.488547 Mulliken atomic charges: 1 1 N -0.025528 2 C -0.301990 3 C -0.302053 4 C -0.180144 5 H 0.235896 6 C -0.180062 7 H 0.235883 8 C -0.168855 9 H 0.226790 10 H 0.226707 11 H 0.233357 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025528 2 C -0.066094 3 C -0.066171 4 C 0.046646 5 H 0.000000 6 C 0.046646 7 H 0.000000 8 C 0.064501 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.337596 2 C 0.138367 3 C 0.138171 4 C -0.105593 5 H 0.033733 6 C -0.105547 7 H 0.033735 8 C 0.058837 9 H 0.049769 10 H 0.049686 11 H 0.046438 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.337596 2 C 0.172100 3 C 0.171906 4 C -0.055824 5 H 0.000000 6 C -0.055861 7 H 0.000000 8 C 0.105275 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2501.0752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0114 Y= -0.1101 Z= -2.6778 Tot= 2.6801 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4078 YY= -38.1992 ZZ= -16.8972 XY= 0.0460 XZ= -0.0001 YZ= 0.4101 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5731 YY= -10.3645 ZZ= 10.9375 XY= 0.0460 XZ= -0.0001 YZ= 0.4101 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0728 YYY= -0.1517 ZZZ= 280.3750 XYY= 0.0390 XXY= -0.1923 XXZ= 107.5861 XZZ= -0.0056 YZZ= -1.7105 YYZ= 143.3723 XYZ= -0.1682 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4538 YYYY= -42.0148 ZZZZ= -2503.9172 XXXY= -0.3097 XXXZ= -0.3270 YYYX= -0.6386 YYYZ= 0.5960 ZZZX= -0.2452 ZZZY= 7.7693 XXYY= -59.4267 XXZZ= -485.0085 YYZZ= -595.8175 XXYZ= 0.7227 YYXZ= -0.1541 ZZXY= 0.5220 N-N= 2.038824691895D+02 E-N=-9.836338369985D+02 KE= 2.466911406140D+02 Exact polarizability: 67.198 0.207 23.025 0.023 -0.017 62.086 Approx polarizability: 110.528 0.382 29.073 0.018 -0.050 106.602 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jul 28 20:52:52 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole = 4.46705944D-03-4.33164625D-02-1.05351778D+00 Polarizability= 6.71983946D+01 2.07059572D-01 2.30253904D+01 2.27603687D-02-1.71587203D-02 6.20860644D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000092077 0.000503964 0.000043819 2 6 0.000041549 0.000130711 0.000055392 3 6 -0.000201593 0.000120848 0.000224036 4 6 0.000063803 0.000230793 -0.000002515 5 1 0.000030963 -0.000262427 -0.000007976 6 6 -0.000006060 0.000230655 -0.000066523 7 1 0.000020161 -0.000259844 -0.000010138 8 6 -0.000021355 0.000221145 -0.000152410 9 1 0.000024809 -0.000314730 -0.000051011 10 1 -0.000042019 -0.000314341 -0.000061047 11 1 -0.000002335 -0.000286775 0.000028372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503964 RMS 0.000174671 Leave Link 716 at Mon Jul 28 20:53:03 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 Mon Jul 28 20:53:14 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 203.8825102086 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= 0 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 Mon Jul 28 20:53:26 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= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Mon Jul 28 20:53:37 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 203.8825512277 hartrees. Leave Link 303 at Mon Jul 28 20:53:48 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 Mon Jul 28 20:53:59 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. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239421418988 DIIS: error= 6.71D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239421418988 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=3.90D-04 MaxDP=3.63D-03 OVMax= 2.74D-03 Cycle 2 Pass 1 IDiag 1: E= -248.239458369837 Delta-E= -0.000036950850 Rises=F Damp=F DIIS: error= 2.79D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239458369837 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=6.10D-05 MaxDP=5.31D-04 DE=-3.70D-05 OVMax= 7.53D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239462517461 Delta-E= -0.000004147623 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239462517461 IErMin= 3 ErrMin= 1.18D-05 ErrMax= 1.18D-05 EMaxC= 1.00D-01 BMatC= 8.68D-09 BMatP= 2.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-03 0.465D-01 0.953D+00 Coeff: 0.271D-03 0.465D-01 0.953D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.20D-06 MaxDP=4.19D-05 DE=-4.15D-06 OVMax= 8.10D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239462521617 Delta-E= -0.000000004157 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239462521617 IErMin= 3 ErrMin= 1.18D-05 ErrMax= 1.55D-05 EMaxC= 1.00D-01 BMatC= 8.21D-09 BMatP= 8.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-02 0.221D-01 0.584D+00 0.396D+00 Coeff: -0.201D-02 0.221D-01 0.584D+00 0.396D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=2.49D-05 DE=-4.16D-09 OVMax= 5.34D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239462531796 Delta-E= -0.000000010179 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239462531796 IErMin= 5 ErrMin= 2.11D-06 ErrMax= 2.11D-06 EMaxC= 1.00D-01 BMatC= 1.67D-10 BMatP= 8.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-03-0.738D-03-0.831D-02 0.116D+00 0.893D+00 Coeff: -0.362D-03-0.738D-03-0.831D-02 0.116D+00 0.893D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.24D-07 MaxDP=3.74D-06 DE=-1.02D-08 OVMax= 7.03D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239462532016 Delta-E= -0.000000000220 Rises=F Damp=F DIIS: error= 5.15D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239462532016 IErMin= 6 ErrMin= 5.15D-07 ErrMax= 5.15D-07 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 1.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-03-0.673D-03-0.126D-01 0.438D-01 0.389D+00 0.580D+00 Coeff: -0.119D-03-0.673D-03-0.126D-01 0.438D-01 0.389D+00 0.580D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.43D-08 MaxDP=1.38D-06 DE=-2.20D-10 OVMax= 2.27D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239462532026 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 4.13D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239462532026 IErMin= 7 ErrMin= 4.13D-07 ErrMax= 4.13D-07 EMaxC= 1.00D-01 BMatC= 4.35D-12 BMatP= 1.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.799D-05-0.257D-03-0.493D-02 0.531D-02 0.685D-01 0.386D+00 Coeff-Com: 0.545D+00 Coeff: -0.799D-05-0.257D-03-0.493D-02 0.531D-02 0.685D-01 0.386D+00 Coeff: 0.545D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.78D-08 MaxDP=7.22D-07 DE=-9.38D-12 OVMax= 1.18D-06 Cycle 8 Pass 1 IDiag 1: E= -248.239462532029 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239462532029 IErMin= 8 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 4.27D-13 BMatP= 4.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.904D-05-0.607D-04-0.745D-03-0.295D-02-0.155D-01 0.147D+00 Coeff-Com: 0.315D+00 0.557D+00 Coeff: 0.904D-05-0.607D-04-0.745D-03-0.295D-02-0.155D-01 0.147D+00 Coeff: 0.315D+00 0.557D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=2.42D-07 DE=-3.24D-12 OVMax= 2.52D-07 Cycle 9 Pass 1 IDiag 1: E= -248.239462532031 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.78D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -248.239462532031 IErMin= 9 ErrMin= 1.78D-08 ErrMax= 1.78D-08 EMaxC= 1.00D-01 BMatC= 2.28D-14 BMatP= 4.27D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.462D-05-0.148D-04 0.865D-04-0.211D-02-0.150D-01 0.436D-01 Coeff-Com: 0.119D+00 0.273D+00 0.582D+00 Coeff: 0.462D-05-0.148D-04 0.865D-04-0.211D-02-0.150D-01 0.436D-01 Coeff: 0.119D+00 0.273D+00 0.582D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.37D-09 MaxDP=6.31D-08 DE=-2.39D-12 OVMax= 7.32D-08 SCF Done: E(RB+HF-LYP) = -248.239462532 A.U. after 9 cycles Convg = 0.3371D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911394838D+02 PE=-9.836339233190D+02 EE= 2.848207700754D+02 Leave Link 502 at Mon Jul 28 20:54:18 2008, MaxMem= 1009254400 cpu: 30.8 (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 Mon Jul 28 20:54:29 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 Mon Jul 28 20:54:40 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 Mon Jul 28 20:54:51 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 Mon Jul 28 20:55:17 2008, MaxMem= 1009254400 cpu: 60.4 (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= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 2967066. 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= 6.66D-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 0.671984D+02 2 0.206956D+00 0.230254D+02 3 0.229124D-01 0.152812D-02 0.620860D+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 Mon Jul 28 20:55:37 2008, MaxMem= 1009254400 cpu: 25.4 (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 -- -14.33827 -10.23616 -10.23613 -10.22469 -10.21581 Alpha occ. eigenvalues -- -10.21578 -0.95215 -0.81305 -0.77174 -0.63801 Alpha occ. eigenvalues -- -0.63632 -0.53602 -0.48699 -0.48101 -0.44165 Alpha occ. eigenvalues -- -0.41211 -0.40106 -0.37455 -0.29401 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02599 0.11968 0.13657 0.14356 Alpha virt. eigenvalues -- 0.14803 0.17340 0.17596 0.21016 0.23342 Alpha virt. eigenvalues -- 0.26751 0.26803 0.28952 0.31165 0.34558 Alpha virt. eigenvalues -- 0.35216 0.36092 0.37807 0.40551 0.41510 Alpha virt. eigenvalues -- 0.43803 0.43807 0.45224 0.48560 0.50342 Alpha virt. eigenvalues -- 0.56587 0.61633 0.63992 0.66322 0.67011 Alpha virt. eigenvalues -- 0.70500 0.71336 0.90012 1.05010 1.06395 Alpha virt. eigenvalues -- 1.07307 1.09283 1.14276 1.18969 1.20946 Alpha virt. eigenvalues -- 1.36763 1.44144 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164676 0.522482 0.522471 -0.044089 -0.033009 -0.044098 2 C 0.522482 5.408184 -0.228823 0.400366 0.335326 -0.040024 3 C 0.522471 -0.228823 5.408119 -0.040054 0.008789 0.400462 4 C -0.044089 0.400366 -0.040054 5.168465 -0.061176 -0.052730 5 H -0.033009 0.335326 0.008789 -0.061176 0.508045 -0.002108 6 C -0.044098 -0.040024 0.400462 -0.052730 -0.002108 5.168192 7 H -0.033022 0.008788 0.335341 -0.002107 0.000041 -0.061141 8 C -0.036499 -0.098022 -0.098009 0.533234 0.004766 0.533177 9 H 0.003459 -0.011747 0.001726 0.298349 0.003578 0.004884 10 H 0.003460 0.001725 -0.011741 0.004884 0.000006 0.298365 11 H -0.000297 0.003752 0.003750 -0.024962 -0.000082 -0.024950 7 8 9 10 11 1 N -0.033022 -0.036499 0.003459 0.003460 -0.000297 2 C 0.008788 -0.098022 -0.011747 0.001725 0.003752 3 C 0.335341 -0.098009 0.001726 -0.011741 0.003750 4 C -0.002107 0.533234 0.298349 0.004884 -0.024962 5 H 0.000041 0.004766 0.003578 0.000006 -0.000082 6 C -0.061141 0.533177 0.004884 0.298365 -0.024950 7 H 0.507891 0.004764 0.000006 0.003574 -0.000082 8 C 0.004764 5.029784 -0.014366 -0.014384 0.324405 9 H 0.000006 -0.014366 0.489185 -0.000076 -0.001718 10 H 0.003574 -0.014384 -0.000076 0.489127 -0.001718 11 H -0.000082 0.324405 -0.001718 -0.001718 0.488544 Mulliken atomic charges: 1 1 N -0.025533 2 C -0.302007 3 C -0.302031 4 C -0.180179 5 H 0.235824 6 C -0.180029 7 H 0.235947 8 C -0.168851 9 H 0.226721 10 H 0.226778 11 H 0.233360 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025533 2 C -0.066182 3 C -0.066084 4 C 0.046542 5 H 0.000000 6 C 0.046749 7 H 0.000000 8 C 0.064509 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.337602 2 C 0.138344 3 C 0.138197 4 C -0.105619 5 H 0.033661 6 C -0.105521 7 H 0.033800 8 C 0.058841 9 H 0.049702 10 H 0.049755 11 H 0.046441 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.337602 2 C 0.172005 3 C 0.171997 4 C -0.055917 5 H 0.000000 6 C -0.055765 7 H 0.000000 8 C 0.105282 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2501.0749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0133 Y= 0.1111 Z= -2.6778 Tot= 2.6802 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4079 YY= -38.1993 ZZ= -16.8966 XY= 0.0457 XZ= -0.0075 YZ= -0.4124 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5732 YY= -10.3647 ZZ= 10.9380 XY= 0.0457 XZ= -0.0075 YZ= -0.4124 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0829 YYY= 0.2121 ZZZ= 280.3711 XYY= 0.0431 XXY= 0.2050 XXZ= 107.5861 XZZ= 0.0257 YZZ= 1.7434 YYZ= 143.3726 XYZ= -0.1672 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4540 YYYY= -42.0152 ZZZZ= -2503.8933 XXXY= -0.3110 XXXZ= -0.3654 YYYX= -0.6389 YYYZ= -0.7692 ZZZX= -0.3878 ZZZY= -8.0323 XXYY= -59.4269 XXZZ= -485.0079 YYZZ= -595.8180 XXYZ= -0.7639 YYXZ= -0.1693 ZZXY= 0.5177 N-N= 2.038825512277D+02 E-N=-9.836339235691D+02 KE= 2.466911394838D+02 Exact polarizability: 67.198 0.207 23.025 0.023 0.002 62.086 Approx polarizability: 110.528 0.382 29.073 0.019 0.018 106.602 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jul 28 20:55:48 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole = 5.24930373D-03 4.37083924D-02-1.05354726D+00 Polarizability= 6.71983836D+01 2.06956301D-01 2.30253620D+01 2.29124230D-02 1.52812268D-03 6.20860404D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000089973 -0.000485003 0.000043870 2 6 0.000047675 -0.000143243 0.000051000 3 6 -0.000195676 -0.000153397 0.000227945 4 6 0.000065417 -0.000217783 0.000001576 5 1 0.000026939 0.000264141 -0.000006215 6 6 -0.000004258 -0.000217888 -0.000070463 7 1 0.000016316 0.000266949 -0.000011751 8 6 -0.000017518 -0.000235329 -0.000152627 9 1 0.000020696 0.000316879 -0.000052575 10 1 -0.000046256 0.000317183 -0.000059335 11 1 -0.000003309 0.000287491 0.000028576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485003 RMS 0.000174349 Leave Link 716 at Mon Jul 28 20:55:59 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 Mon Jul 28 20:56:10 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 0.0000 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 203.8825102086 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= 0 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 Mon Jul 28 20:56:21 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= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Mon Jul 28 20:56:32 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 203.3248146818 hartrees. Leave Link 303 at Mon Jul 28 20:56:43 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 Mon Jul 28 20:56:53 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. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.241411952619 DIIS: error= 1.27D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.241411952619 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=4.23D-03 OVMax= 1.10D-02 Cycle 2 Pass 1 IDiag 1: E= -248.241393058850 Delta-E= 0.000018893769 Rises=F Damp=F DIIS: error= 2.11D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -248.241411952619 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= 0.215 Goal= None Shift= 0.000 RMSDP=2.78D-04 MaxDP=3.68D-03 DE= 1.89D-05 OVMax= 6.92D-03 Cycle 3 Pass 1 IDiag 1: E= -248.241505610054 Delta-E= -0.000112551204 Rises=F Damp=F DIIS: error= 7.70D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.241505610054 IErMin= 3 ErrMin= 7.70D-04 ErrMax= 7.70D-04 EMaxC= 1.00D-01 BMatC= 1.68D-05 BMatP= 4.04D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.70D-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= -248.241522351014 Delta-E= -0.000016740960 Rises=F Damp=F DIIS: error= 8.30D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.241522351014 IErMin= 4 ErrMin= 8.30D-05 ErrMax= 8.30D-05 EMaxC= 1.00D-01 BMatC= 4.32D-07 BMatP= 1.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.688D-01 0.134D+00 0.283D+00 0.515D+00 Coeff: 0.688D-01 0.134D+00 0.283D+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= -248.241522736382 Delta-E= -0.000000385369 Rises=F Damp=F DIIS: error= 2.73D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.241522736382 IErMin= 5 ErrMin= 2.73D-05 ErrMax= 2.73D-05 EMaxC= 1.00D-01 BMatC= 5.10D-08 BMatP= 4.32D-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=3.58D-06 MaxDP=6.62D-05 DE=-3.85D-07 OVMax= 6.39D-05 Cycle 6 Pass 1 IDiag 1: E= -248.241522784355 Delta-E= -0.000000047973 Rises=F Damp=F DIIS: error= 3.62D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.241522784355 IErMin= 6 ErrMin= 3.62D-06 ErrMax= 3.62D-06 EMaxC= 1.00D-01 BMatC= 7.85D-10 BMatP= 5.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-03 0.964D-03 0.196D-03 0.979D-01 0.288D+00 0.614D+00 Coeff: -0.481D-03 0.964D-03 0.196D-03 0.979D-01 0.288D+00 0.614D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=6.73D-07 MaxDP=8.06D-06 DE=-4.80D-08 OVMax= 1.03D-05 Cycle 7 Pass 1 IDiag 1: E= -248.241522785321 Delta-E= -0.000000000966 Rises=F Damp=F DIIS: error= 6.99D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.241522785321 IErMin= 7 ErrMin= 6.99D-07 ErrMax= 6.99D-07 EMaxC= 1.00D-01 BMatC= 3.38D-11 BMatP= 7.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-03-0.219D-03-0.120D-02 0.980D-02 0.277D-01 0.191D+00 Coeff-Com: 0.773D+00 Coeff: -0.234D-03-0.219D-03-0.120D-02 0.980D-02 0.277D-01 0.191D+00 Coeff: 0.773D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=1.83D-06 DE=-9.66D-10 OVMax= 2.74D-06 Cycle 8 Pass 1 IDiag 1: E= -248.241522785356 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 2.28D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.241522785356 IErMin= 8 ErrMin= 2.28D-07 ErrMax= 2.28D-07 EMaxC= 1.00D-01 BMatC= 4.63D-12 BMatP= 3.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-03-0.138D-03-0.612D-03 0.283D-02 0.742D-02 0.881D-01 Coeff-Com: 0.420D+00 0.482D+00 Coeff: -0.107D-03-0.138D-03-0.612D-03 0.283D-02 0.742D-02 0.881D-01 Coeff: 0.420D+00 0.482D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=3.89D-08 MaxDP=8.90D-07 DE=-3.48D-11 OVMax= 1.05D-06 Cycle 9 Pass 1 IDiag 1: E= -248.241522785361 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 5.10D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -248.241522785361 IErMin= 9 ErrMin= 5.10D-08 ErrMax= 5.10D-08 EMaxC= 1.00D-01 BMatC= 1.56D-13 BMatP= 4.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-05-0.200D-04-0.398D-05-0.178D-03-0.811D-03 0.308D-02 Coeff-Com: 0.222D-01 0.146D+00 0.830D+00 Coeff: -0.237D-05-0.200D-04-0.398D-05-0.178D-03-0.811D-03 0.308D-02 Coeff: 0.222D-01 0.146D+00 0.830D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=1.23D-07 DE=-5.34D-12 OVMax= 2.08D-07 Cycle 10 Pass 1 IDiag 1: E= -248.241522785362 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.01D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -248.241522785362 IErMin=10 ErrMin= 3.01D-08 ErrMax= 3.01D-08 EMaxC= 1.00D-01 BMatC= 3.52D-14 BMatP= 1.56D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.399D-05-0.698D-05 0.298D-04-0.264D-03-0.965D-03-0.260D-02 Coeff-Com: -0.778D-02 0.740D-01 0.541D+00 0.396D+00 Coeff: 0.399D-05-0.698D-05 0.298D-04-0.264D-03-0.965D-03-0.260D-02 Coeff: -0.778D-02 0.740D-01 0.541D+00 0.396D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=3.61D-09 MaxDP=5.60D-08 DE=-6.25D-13 OVMax= 9.96D-08 SCF Done: E(RB+HF-LYP) = -248.241522785 A.U. after 10 cycles Convg = 0.3608D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466897158353D+02 PE=-9.830905302940D+02 EE= 2.848344769916D+02 Leave Link 502 at Mon Jul 28 20:57:11 2008, MaxMem= 1009254400 cpu: 25.3 (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 Mon Jul 28 20:57:21 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 Mon Jul 28 20:57:33 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 Mon Jul 28 20:57:44 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 Mon Jul 28 20:58:10 2008, MaxMem= 1009254400 cpu: 60.5 (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= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 2967066. 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. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.31D-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 0.671726D+02 2 0.206926D+00 0.230160D+02 3 0.227776D-01 -0.780285D-02 0.620475D+02 Isotropic polarizability for W= 0.000000 50.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jul 28 20:58:27 2008, MaxMem= 1009254400 cpu: 26.0 (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 -- -14.32604 -10.22339 -10.22337 -10.20954 -10.20153 Alpha occ. eigenvalues -- -10.20151 -0.93936 -0.79869 -0.75834 -0.62459 Alpha occ. eigenvalues -- -0.62225 -0.52202 -0.47338 -0.46700 -0.42814 Alpha occ. eigenvalues -- -0.39731 -0.38798 -0.36098 -0.28011 -0.26005 Alpha occ. eigenvalues -- -0.23928 Alpha virt. eigenvalues -- -0.02334 -0.01250 0.13329 0.15383 0.15780 Alpha virt. eigenvalues -- 0.16392 0.18605 0.18801 0.22264 0.24671 Alpha virt. eigenvalues -- 0.28122 0.28368 0.30331 0.32339 0.35897 Alpha virt. eigenvalues -- 0.36637 0.37431 0.39383 0.41922 0.42830 Alpha virt. eigenvalues -- 0.45149 0.45336 0.46513 0.49869 0.51767 Alpha virt. eigenvalues -- 0.57985 0.63150 0.65458 0.67412 0.68326 Alpha virt. eigenvalues -- 0.71807 0.72352 0.91069 1.06648 1.07631 Alpha virt. eigenvalues -- 1.08587 1.10796 1.15828 1.20323 1.22369 Alpha virt. eigenvalues -- 1.38073 1.45635 1.67688 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.173268 0.523848 0.523854 -0.045680 -0.033367 -0.045700 2 C 0.523848 5.408817 -0.229448 0.403022 0.334421 -0.039725 3 C 0.523854 -0.229448 5.408871 -0.039758 0.008519 0.403082 4 C -0.045680 0.403022 -0.039758 5.161916 -0.059849 -0.051633 5 H -0.033367 0.334421 0.008519 -0.059849 0.512963 -0.002069 6 C -0.045700 -0.039725 0.403082 -0.051633 -0.002069 5.161851 7 H -0.033383 0.008523 0.334405 -0.002070 0.000035 -0.059838 8 C -0.036402 -0.097814 -0.097822 0.533105 0.004857 0.533044 9 H 0.003498 -0.012517 0.001682 0.299278 0.003540 0.004889 10 H 0.003500 0.001680 -0.012513 0.004889 0.000006 0.299244 11 H -0.000292 0.003808 0.003806 -0.025013 -0.000081 -0.025020 7 8 9 10 11 1 N -0.033383 -0.036402 0.003498 0.003500 -0.000292 2 C 0.008523 -0.097814 -0.012517 0.001680 0.003808 3 C 0.334405 -0.097822 0.001682 -0.012513 0.003806 4 C -0.002070 0.533105 0.299278 0.004889 -0.025013 5 H 0.000035 0.004857 0.003540 0.000006 -0.000081 6 C -0.059838 0.533044 0.004889 0.299244 -0.025020 7 H 0.512997 0.004855 0.000006 0.003540 -0.000081 8 C 0.004855 5.022914 -0.013775 -0.013779 0.326346 9 H 0.000006 -0.013775 0.484851 -0.000075 -0.001779 10 H 0.003540 -0.013779 -0.000075 0.484964 -0.001779 11 H -0.000081 0.326346 -0.001779 -0.001779 0.478549 Mulliken atomic charges: 1 1 N -0.033144 2 C -0.304617 3 C -0.304677 4 C -0.178208 5 H 0.231026 6 C -0.178124 7 H 0.231011 8 C -0.165529 9 H 0.230404 10 H 0.230323 11 H 0.241535 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.033144 2 C -0.073591 3 C -0.073666 4 C 0.052196 5 H 0.000000 6 C 0.052199 7 H 0.000000 8 C 0.076006 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.347149 2 C 0.136079 3 C 0.135877 4 C -0.102636 5 H 0.029058 6 C -0.102583 7 H 0.029061 8 C 0.061158 9 H 0.053482 10 H 0.053400 11 H 0.054252 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.347149 2 C 0.165137 3 C 0.164938 4 C -0.049154 5 H 0.000000 6 C -0.049182 7 H 0.000000 8 C 0.115410 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2499.3764 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0122 Y= 0.0005 Z= -2.9760 Tot= 2.9760 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4284 YY= -38.1937 ZZ= -14.5972 XY= 0.0457 XZ= -0.0035 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3553 YY= -11.1206 ZZ= 12.4760 XY= 0.0457 XZ= -0.0035 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0782 YYY= 0.0303 ZZZ= 265.7097 XYY= 0.0410 XXY= 0.0064 XXZ= 107.0868 XZZ= 0.0076 YZZ= 0.0166 YYZ= 143.1484 XYZ= -0.1690 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.5330 YYYY= -41.9904 ZZZZ= -2414.2893 XXXY= -0.3106 XXXZ= -0.3448 YYYX= -0.6390 YYYZ= -0.0867 ZZZX= -0.3000 ZZZY= -0.1321 XXYY= -59.4360 XXZZ= -481.0547 YYZZ= -594.1817 XXYZ= -0.0207 YYXZ= -0.1614 ZZXY= 0.5308 N-N= 2.033248146818D+02 E-N=-9.830905301417D+02 KE= 2.466897158353D+02 Exact polarizability: 67.173 0.207 23.016 0.023 -0.008 62.048 Approx polarizability: 110.418 0.381 29.060 0.018 -0.016 106.537 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jul 28 20:58:39 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole = 4.81507464D-03 2.10729326D-04-1.17082931D+00 Polarizability= 6.71726440D+01 2.06926424D-01 2.30160288D+01 2.27775866D-02-7.80284593D-03 6.20475288D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000091348 0.000009430 0.000758152 2 6 0.000131872 -0.000005666 -0.000354247 3 6 -0.000286868 -0.000016583 -0.000185757 4 6 -0.000130693 0.000005612 0.000328467 5 1 -0.000108424 0.000000175 -0.000088506 6 6 0.000187339 0.000007184 0.000265921 7 1 0.000157779 0.000004126 -0.000089351 8 6 -0.000018353 -0.000006975 -0.000541654 9 1 0.000174712 0.000001764 -0.000149530 10 1 -0.000194122 0.000000656 -0.000160900 11 1 -0.000004590 0.000000278 0.000217404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758152 RMS 0.000219095 Leave Link 716 at Mon Jul 28 20:58:50 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 Mon Jul 28 20:59:01 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 0.0000 -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 203.8825102086 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= 0 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 Mon Jul 28 20:59:12 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= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Mon Jul 28 20:59:23 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 204.4402057355 hartrees. Leave Link 303 at Mon Jul 28 20:59:34 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 Mon Jul 28 20:59:45 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. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.237430144681 DIIS: error= 1.27D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.237430144681 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= 0.208 Goal= None Shift= 0.000 GapD= 0.208 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= -248.237411434759 Delta-E= 0.000018709921 Rises=F Damp=F DIIS: error= 2.11D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -248.237430144681 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= -248.237523789285 Delta-E= -0.000112354525 Rises=F Damp=F DIIS: error= 7.73D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.237523789285 IErMin= 3 ErrMin= 7.73D-04 ErrMax= 7.73D-04 EMaxC= 1.00D-01 BMatC= 1.69D-05 BMatP= 4.04D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.73D-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= -248.237540574129 Delta-E= -0.000016784845 Rises=F Damp=F DIIS: error= 8.44D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.237540574129 IErMin= 4 ErrMin= 8.44D-05 ErrMax= 8.44D-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= -248.237540974483 Delta-E= -0.000000400353 Rises=F Damp=F DIIS: error= 2.70D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.237540974483 IErMin= 5 ErrMin= 2.70D-05 ErrMax= 2.70D-05 EMaxC= 1.00D-01 BMatC= 5.06D-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=6.61D-05 DE=-4.00D-07 OVMax= 6.18D-05 Cycle 6 Pass 1 IDiag 1: E= -248.237541021921 Delta-E= -0.000000047438 Rises=F Damp=F DIIS: error= 4.01D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.237541021921 IErMin= 6 ErrMin= 4.01D-06 ErrMax= 4.01D-06 EMaxC= 1.00D-01 BMatC= 9.61D-10 BMatP= 5.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-03 0.102D-02 0.340D-03 0.988D-01 0.298D+00 0.602D+00 Coeff: -0.480D-03 0.102D-02 0.340D-03 0.988D-01 0.298D+00 0.602D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=7.31D-07 MaxDP=8.54D-06 DE=-4.74D-08 OVMax= 1.09D-05 Cycle 7 Pass 1 IDiag 1: E= -248.237541023114 Delta-E= -0.000000001193 Rises=F Damp=F DIIS: error= 7.06D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.237541023114 IErMin= 7 ErrMin= 7.06D-07 ErrMax= 7.06D-07 EMaxC= 1.00D-01 BMatC= 3.16D-11 BMatP= 9.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-03-0.221D-03-0.119D-02 0.955D-02 0.277D-01 0.172D+00 Coeff-Com: 0.793D+00 Coeff: -0.233D-03-0.221D-03-0.119D-02 0.955D-02 0.277D-01 0.172D+00 Coeff: 0.793D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=1.76D-06 DE=-1.19D-09 OVMax= 2.71D-06 Cycle 8 Pass 1 IDiag 1: E= -248.237541023146 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 2.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.237541023146 IErMin= 8 ErrMin= 2.35D-07 ErrMax= 2.35D-07 EMaxC= 1.00D-01 BMatC= 4.80D-12 BMatP= 3.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-03-0.142D-03-0.616D-03 0.277D-02 0.743D-02 0.787D-01 Coeff-Com: 0.433D+00 0.479D+00 Coeff: -0.108D-03-0.142D-03-0.616D-03 0.277D-02 0.743D-02 0.787D-01 Coeff: 0.433D+00 0.479D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=3.93D-08 MaxDP=8.99D-07 DE=-3.21D-11 OVMax= 1.05D-06 Cycle 9 Pass 1 IDiag 1: E= -248.237541023152 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 5.24D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -248.237541023152 IErMin= 9 ErrMin= 5.24D-08 ErrMax= 5.24D-08 EMaxC= 1.00D-01 BMatC= 1.58D-13 BMatP= 4.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-05-0.207D-04-0.341D-05-0.172D-03-0.832D-03 0.242D-02 Coeff-Com: 0.227D-01 0.143D+00 0.833D+00 Coeff: -0.242D-05-0.207D-04-0.341D-05-0.172D-03-0.832D-03 0.242D-02 Coeff: 0.227D-01 0.143D+00 0.833D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=1.25D-07 DE=-5.91D-12 OVMax= 2.11D-07 Cycle 10 Pass 1 IDiag 1: E= -248.237541023154 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.07D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -248.237541023154 IErMin=10 ErrMin= 3.07D-08 ErrMax= 3.07D-08 EMaxC= 1.00D-01 BMatC= 3.61D-14 BMatP= 1.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.398D-05-0.730D-05 0.303D-04-0.256D-03-0.977D-03-0.252D-02 Coeff-Com: -0.795D-02 0.721D-01 0.544D+00 0.396D+00 Coeff: 0.398D-05-0.730D-05 0.303D-04-0.256D-03-0.977D-03-0.252D-02 Coeff: -0.795D-02 0.721D-01 0.544D+00 0.396D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=3.67D-09 MaxDP=5.72D-08 DE=-1.42D-12 OVMax= 1.01D-07 SCF Done: E(RB+HF-LYP) = -248.237541023 A.U. after 10 cycles Convg = 0.3670D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466926083283D+02 PE=-9.841770961292D+02 EE= 2.848067410422D+02 Leave Link 502 at Mon Jul 28 21:00:01 2008, MaxMem= 1009254400 cpu: 23.5 (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 Mon Jul 28 21:00:12 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 Mon Jul 28 21:00:23 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 Mon Jul 28 21:00:34 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 Mon Jul 28 21:01:00 2008, MaxMem= 1009254400 cpu: 60.5 (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= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 2967066. 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. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.63D-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 0.672252D+02 2 0.207080D+00 0.230347D+02 3 0.229195D-01 -0.782663D-02 0.621255D+02 Isotropic polarizability for W= 0.000000 50.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jul 28 21:01:19 2008, MaxMem= 1009254400 cpu: 30.3 (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 -- -14.35051 -10.24892 -10.24890 -10.23985 -10.23009 Alpha occ. eigenvalues -- -10.23007 -0.96495 -0.82742 -0.78516 -0.65144 Alpha occ. eigenvalues -- -0.65042 -0.55007 -0.50060 -0.49501 -0.45520 Alpha occ. eigenvalues -- -0.42685 -0.41419 -0.38808 -0.30789 -0.28700 Alpha occ. eigenvalues -- -0.26194 Alpha virt. eigenvalues -- -0.05079 -0.03946 0.10613 0.11909 0.12911 Alpha virt. eigenvalues -- 0.13180 0.16072 0.16407 0.19797 0.22005 Alpha virt. eigenvalues -- 0.25257 0.25375 0.27563 0.30035 0.33197 Alpha virt. eigenvalues -- 0.33797 0.34765 0.36227 0.39193 0.40187 Alpha virt. eigenvalues -- 0.42257 0.42457 0.43926 0.47257 0.48917 Alpha virt. eigenvalues -- 0.55190 0.60117 0.62524 0.65250 0.65678 Alpha virt. eigenvalues -- 0.69194 0.70327 0.88953 1.03368 1.05152 Alpha virt. eigenvalues -- 1.06022 1.07776 1.12712 1.17611 1.19541 Alpha virt. eigenvalues -- 1.35459 1.42654 1.65251 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.156180 0.521046 0.521037 -0.042448 -0.032683 -0.042457 2 C 0.521046 5.407626 -0.228153 0.397587 0.336191 -0.040333 3 C 0.521037 -0.228153 5.407564 -0.040363 0.009050 0.397684 4 C -0.042448 0.397587 -0.040363 5.174801 -0.062459 -0.053709 5 H -0.032683 0.336191 0.009050 -0.062459 0.503140 -0.002146 6 C -0.042457 -0.040333 0.397684 -0.053709 -0.002146 5.174527 7 H -0.032695 0.009049 0.336205 -0.002145 0.000048 -0.062424 8 C -0.036586 -0.098168 -0.098156 0.533344 0.004680 0.533287 9 H 0.003417 -0.010970 0.001771 0.297406 0.003613 0.004883 10 H 0.003418 0.001770 -0.010964 0.004883 0.000006 0.297423 11 H -0.000302 0.003692 0.003690 -0.024879 -0.000084 -0.024867 7 8 9 10 11 1 N -0.032695 -0.036586 0.003417 0.003418 -0.000302 2 C 0.009049 -0.098168 -0.010970 0.001770 0.003692 3 C 0.336205 -0.098156 0.001771 -0.010964 0.003690 4 C -0.002145 0.533344 0.297406 0.004883 -0.024879 5 H 0.000048 0.004680 0.003613 0.000006 -0.000084 6 C -0.062424 0.533287 0.004883 0.297423 -0.024867 7 H 0.502986 0.004678 0.000006 0.003609 -0.000084 8 C 0.004678 5.036740 -0.014965 -0.014983 0.322269 9 H 0.000006 -0.014965 0.493516 -0.000077 -0.001656 10 H 0.003609 -0.014983 -0.000077 0.493460 -0.001657 11 H -0.000084 0.322269 -0.001656 -0.001657 0.498797 Mulliken atomic charges: 1 1 N -0.017927 2 C -0.299337 3 C -0.299366 4 C -0.182019 5 H 0.240644 6 C -0.181870 7 H 0.240767 8 C -0.172140 9 H 0.223054 10 H 0.223111 11 H 0.225083 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.017927 2 C -0.058693 3 C -0.058599 4 C 0.041035 5 H 0.000000 6 C 0.041241 7 H 0.000000 8 C 0.052943 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.328087 2 C 0.140695 3 C 0.140552 4 C -0.108511 5 H 0.038300 6 C -0.108418 7 H 0.038438 8 C 0.056525 9 H 0.045948 10 H 0.046000 11 H 0.038559 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.328087 2 C 0.178994 3 C 0.178990 4 C -0.062563 5 H 0.000000 6 C -0.062418 7 H 0.000000 8 C 0.095084 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2502.7767 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0125 Y= 0.0005 Z= -2.3795 Tot= 2.3796 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.3880 YY= -38.2045 ZZ= -19.2005 XY= 0.0460 XZ= -0.0041 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2097 YY= -9.6068 ZZ= 9.3972 XY= 0.0460 XZ= -0.0041 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0775 YYY= 0.0301 ZZZ= 295.0760 XYY= 0.0411 XXY= 0.0063 XXZ= 108.0878 XZZ= 0.0125 YZZ= 0.0163 YYZ= 143.5955 XYZ= -0.1664 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.3811 YYYY= -42.0383 ZZZZ= -2593.8536 XXXY= -0.3101 XXXZ= -0.3477 YYYX= -0.6385 YYYZ= -0.0864 ZZZX= -0.3333 ZZZY= -0.1309 XXYY= -59.4172 XXZZ= -488.9749 YYZZ= -597.4511 XXYZ= -0.0205 YYXZ= -0.1620 ZZXY= 0.5090 N-N= 2.044402057355D+02 E-N=-9.841770962740D+02 KE= 2.466926083283D+02 Exact polarizability: 67.225 0.207 23.035 0.023 -0.008 62.125 Approx polarizability: 110.639 0.382 29.086 0.019 -0.016 106.671 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jul 28 21:01:30 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole = 4.90152216D-03 1.81203397D-04-9.36179362D-01 Polarizability= 6.72251958D+01 2.07080161D-01 2.30347235D+01 2.29194827D-02-7.82662832D-03 6.21254928D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000090556 0.000009530 -0.000631030 2 6 -0.000041354 -0.000006760 0.000464236 3 6 -0.000111714 -0.000016056 0.000641398 4 6 0.000246927 0.000007492 -0.000330323 5 1 0.000158596 0.000001532 0.000084813 6 6 -0.000184805 0.000005482 -0.000403807 7 1 -0.000113435 0.000002985 0.000078235 8 6 -0.000020345 -0.000007219 0.000222543 9 1 -0.000134430 0.000000376 0.000037212 10 1 0.000110939 0.000002197 0.000032010 11 1 -0.000000936 0.000000443 -0.000195286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641398 RMS 0.000219334 Leave Link 716 at Mon Jul 28 21:01:41 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= 2. Max difference between analytic and numerical Dipole moment IMax= 3 EMax= 1.21D-05 Max difference between off-diagonal Polarizability IMax= 1 JMax= 3 EMax= 9.92D-05 Max difference between analytic and numerical Polarizability IMax= 1 EMax= 1.38D-03 Max difference between off-diagonal HyperPolarizability IMax= 1 JMax= 1 KMax= 3 EMax= 1.51D-02 Final packed hyperpolarizability: K= 1 block: 1 1 0.170346D+00 K= 2 block: 1 2 1 0.288790D-02 2 0.273487D-01 0.752471D-02 K= 3 block: 1 2 3 1 -0.138945D+02 2 -0.404825D-01 -0.494501D+01 3 -0.375017D-01 0.630472D-02 -0.206284D+02 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 3 KMax= 1 EMax= 2.68D-03 Leave Link 106 at Mon Jul 28 21:01:52 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//g03/l716.exe) Dipole = 4.85777455D-03 1.95974633D-04-1.05354100D+00 Polarizability= 6.71976283D+01 2.07000786D-01 2.30246162D+01 2.28361948D-02-7.81501493D-03 6.20852926D+01 HyperPolar = 1.70346101D-01 2.88789975D-03 2.73487115D-02 7.52471326D-03-1.38945195D+01-4.04824982D-02 -4.94501495D+00-3.75016920D-02 6.30472117D-03 -2.06283814D+01 Full mass-weighted force constant matrix: Low frequencies --- -11.8714 -0.0014 -0.0008 -0.0004 11.3142 14.3524 Low frequencies --- 387.8513 428.2250 615.7527 Diagonal vibrational polarizability: 0.6933310 6.1837070 0.9834482 Diagonal vibrational hyperpolarizability: -0.0623663 -0.0076568 -7.0203997 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 -- 387.8511 428.2249 615.7527 Red. masses -- 2.4851 3.6531 7.2640 Frc consts -- 0.2203 0.3947 1.6227 IR Inten -- 0.0000 4.0275 2.8738 Raman Activ -- 0.0285 0.6518 5.7079 Depolar (P) -- 0.7500 0.7500 0.7453 Depolar (U) -- 0.8571 0.8571 0.8541 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 0.18 0.00 0.00 -0.12 0.00 0.21 0.00 0.02 3 6 0.00 -0.18 0.00 0.00 -0.12 0.00 -0.21 0.00 0.02 4 6 0.00 -0.19 0.00 0.00 -0.16 0.00 0.24 0.00 -0.04 5 1 0.00 0.51 0.00 0.00 -0.24 0.00 0.02 0.00 -0.27 6 6 0.00 0.19 0.00 0.00 -0.16 0.00 -0.24 0.00 -0.04 7 1 0.00 -0.51 0.00 0.00 -0.24 0.00 -0.02 0.00 -0.27 8 6 0.00 0.00 0.00 0.00 0.27 0.00 0.00 0.00 -0.40 9 1 0.00 -0.41 0.00 0.00 -0.33 0.00 0.08 0.00 0.26 10 1 0.00 0.41 0.00 0.00 -0.32 0.00 -0.08 0.00 0.26 11 1 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 -0.40 4 5 6 A A A Frequencies -- 669.0813 736.0444 778.6625 Red. masses -- 6.4230 1.3750 2.1513 Frc consts -- 1.6941 0.4389 0.7685 IR Inten -- 0.7100 88.7165 26.5044 Raman Activ -- 7.9566 0.0998 0.3959 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 0.23 0.00 -0.23 0.00 -0.05 0.00 0.00 0.15 0.00 3 6 0.23 0.00 0.23 0.00 -0.05 0.00 0.00 0.15 0.00 4 6 -0.24 0.00 -0.24 0.00 0.11 0.00 0.00 -0.06 0.00 5 1 0.29 0.00 -0.15 0.00 -0.50 0.00 0.00 -0.01 0.00 6 6 -0.24 0.00 0.24 0.00 0.11 0.00 0.00 -0.06 0.00 7 1 0.28 0.00 0.15 0.00 -0.50 0.00 0.00 -0.01 0.00 8 6 -0.16 0.00 0.00 0.00 -0.02 0.00 0.00 0.16 0.00 9 1 -0.34 0.00 -0.06 0.00 -0.29 0.00 0.00 -0.65 0.00 10 1 -0.34 0.00 0.05 0.00 -0.29 0.00 0.00 -0.64 0.00 11 1 0.26 0.00 0.00 0.00 -0.54 0.00 0.00 -0.26 0.00 7 8 9 A A A Frequencies -- 919.1920 966.5634 988.8554 Red. masses -- 1.2471 1.3486 6.6362 Frc consts -- 0.6208 0.7423 3.8233 IR Inten -- 0.0000 0.3015 3.9488 Raman Activ -- 0.0166 0.0355 33.4839 Depolar (P) -- 0.7500 0.7500 0.1131 Depolar (U) -- 0.8571 0.8571 0.2033 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 -0.07 0.00 0.00 0.10 0.00 -0.13 0.00 -0.01 3 6 0.00 0.07 0.00 0.00 0.10 0.00 0.13 0.00 0.00 4 6 0.00 -0.08 0.00 0.00 -0.03 0.00 -0.30 0.00 -0.21 5 1 0.00 0.42 0.00 0.00 -0.57 0.00 -0.14 0.00 0.00 6 6 0.00 0.08 0.00 0.00 -0.03 0.00 0.30 0.00 -0.21 7 1 0.00 -0.42 0.00 0.00 -0.56 0.00 0.14 0.00 0.00 8 6 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 0.01 9 1 0.00 0.56 0.00 0.00 0.13 0.00 -0.19 0.00 -0.45 10 1 0.00 -0.56 0.00 0.00 0.14 0.00 0.20 0.00 -0.45 11 1 0.00 0.00 0.00 0.00 0.54 0.00 0.00 0.00 -0.01 10 11 12 A A A Frequencies -- 1017.6745 1041.7988 1048.6716 Red. masses -- 1.4899 4.2785 1.3491 Frc consts -- 0.9091 2.7359 0.8741 IR Inten -- 0.0000 6.9538 0.0340 Raman Activ -- 0.8642 24.5899 0.0353 Depolar (P) -- 0.7500 0.1344 0.7500 Depolar (U) -- 0.8571 0.2370 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 -0.11 0.00 -0.18 0.00 0.19 0.00 -0.03 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 0.10 0.00 -0.06 0.00 0.02 0.00 0.09 0.00 5 1 0.00 0.54 0.00 -0.04 0.00 0.44 0.00 0.19 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 -0.54 0.00 0.04 0.00 0.44 0.00 0.19 0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.37 0.00 -0.12 0.00 9 1 0.00 -0.43 0.00 -0.19 0.00 0.21 0.00 -0.48 0.00 10 1 0.00 0.43 0.00 0.18 0.00 0.22 0.00 -0.48 0.00 11 1 0.00 0.00 0.00 0.00 0.00 -0.40 0.00 0.66 0.00 13 14 15 A A A Frequencies -- 1077.4781 1090.1268 1194.5331 Red. masses -- 1.8481 1.9831 1.0930 Frc consts -- 1.2642 1.3885 0.9189 IR Inten -- 0.2604 5.1383 1.1430 Raman Activ -- 0.3132 0.5879 3.0567 Depolar (P) -- 0.7498 0.5620 0.7500 Depolar (U) -- 0.8570 0.7196 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 0.07 0.00 -0.11 0.15 0.00 -0.03 0.01 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 0.08 -0.14 0.00 0.01 0.02 0.00 -0.03 5 1 -0.11 0.00 -0.40 0.22 0.00 0.08 0.06 0.00 0.07 6 6 0.07 0.00 -0.08 0.14 0.00 0.01 0.02 0.00 0.03 7 1 -0.11 0.00 0.39 -0.22 0.00 0.08 0.06 0.00 -0.07 8 6 -0.09 0.00 0.00 0.00 0.00 -0.02 -0.07 0.00 0.00 9 1 -0.07 0.00 0.36 -0.40 0.00 0.49 0.24 0.00 -0.44 10 1 -0.06 0.00 -0.36 0.40 0.00 0.49 0.24 0.00 0.44 11 1 -0.56 0.00 0.00 0.00 0.00 -0.03 -0.69 0.00 0.00 16 17 18 A A A Frequencies -- 1249.0183 1307.3766 1394.2801 Red. masses -- 1.2770 9.4439 1.1963 Frc consts -- 1.1738 9.5105 1.3702 IR Inten -- 2.3510 0.0463 0.0030 Raman Activ -- 8.9547 2.2445 0.5221 Depolar (P) -- 0.6931 0.7499 0.7500 Depolar (U) -- 0.8187 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 0.09 0.00 0.05 -0.23 0.00 -0.32 0.02 0.00 0.04 3 6 -0.09 0.00 0.05 -0.24 0.00 0.32 0.02 0.00 -0.04 4 6 0.00 0.00 -0.04 -0.14 0.00 0.25 -0.02 0.00 0.03 5 1 0.35 0.00 0.44 -0.05 0.00 -0.07 -0.32 0.00 -0.49 6 6 0.00 0.00 -0.04 -0.14 0.00 -0.25 -0.02 0.00 -0.03 7 1 -0.35 0.00 0.44 -0.04 0.00 0.07 -0.33 0.00 0.49 8 6 0.00 0.00 0.00 0.28 0.00 0.00 -0.07 0.00 0.00 9 1 0.18 0.00 -0.38 0.08 0.00 -0.16 0.14 0.00 -0.26 10 1 -0.18 0.00 -0.38 0.08 0.00 0.16 0.14 0.00 0.27 11 1 0.00 0.00 -0.01 -0.43 0.00 0.00 0.34 0.00 0.00 19 20 21 A A A Frequencies -- 1469.5148 1498.7210 1613.5038 Red. masses -- 1.9851 1.7767 5.0736 Frc consts -- 2.5258 2.3513 7.7822 IR Inten -- 31.9801 8.8830 16.8757 Raman Activ -- 0.0594 2.9141 12.4526 Depolar (P) -- 0.7500 0.6631 0.6663 Depolar (U) -- 0.8571 0.7974 0.7998 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 0.01 0.00 -0.09 2 6 -0.06 0.00 0.09 0.10 0.00 0.09 0.05 0.00 0.25 3 6 -0.06 0.00 -0.09 -0.10 0.00 0.09 -0.06 0.00 0.25 4 6 0.01 0.00 -0.14 -0.09 0.00 0.06 0.10 0.00 -0.30 5 1 -0.29 0.00 -0.25 -0.27 0.00 -0.48 -0.26 0.00 -0.19 6 6 0.01 0.00 0.14 0.09 0.00 0.06 -0.08 0.00 -0.30 7 1 -0.29 0.00 0.24 0.27 0.00 -0.48 0.27 0.00 -0.20 8 6 0.08 0.00 0.00 0.00 0.00 -0.07 -0.01 0.00 0.17 9 1 -0.25 0.00 0.30 0.13 0.00 -0.37 -0.26 0.00 0.35 10 1 -0.25 0.00 -0.31 -0.12 0.00 -0.37 0.27 0.00 0.33 11 1 -0.56 0.00 0.00 0.00 0.00 -0.09 0.02 0.00 0.20 22 23 24 A A A Frequencies -- 1615.4921 3198.4213 3200.6624 Red. masses -- 5.5876 1.0872 1.0877 Frc consts -- 8.5918 6.5530 6.5653 IR Inten -- 5.3846 0.2189 14.4533 Raman Activ -- 10.5217 34.1733 101.4212 Depolar (P) -- 0.7499 0.3848 0.7500 Depolar (U) -- 0.8571 0.5558 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 -0.18 0.00 -0.11 0.03 0.00 -0.02 -0.04 0.00 0.03 3 6 -0.17 0.00 0.09 -0.03 0.00 -0.02 -0.05 0.00 -0.03 4 6 0.22 0.00 -0.07 -0.03 0.00 -0.02 0.02 0.00 0.01 5 1 0.07 0.00 0.28 -0.37 0.00 0.24 0.53 0.00 -0.34 6 6 0.22 0.00 0.09 0.03 0.00 -0.02 0.03 0.00 -0.01 7 1 0.06 0.00 -0.26 0.32 0.00 0.21 0.54 0.00 0.35 8 6 -0.41 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 0.00 9 1 0.10 0.00 0.21 0.39 0.00 0.21 -0.25 0.00 -0.13 10 1 0.09 0.00 -0.23 -0.37 0.00 0.20 -0.29 0.00 0.15 11 1 0.57 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 -0.03 25 26 27 A A A Frequencies -- 3210.6928 3227.6171 3240.7069 Red. masses -- 1.0941 1.0965 1.1026 Frc consts -- 6.6450 6.7302 6.8226 IR Inten -- 15.8652 50.3860 7.2496 Raman Activ -- 66.4699 7.8367 294.0552 Depolar (P) -- 0.4926 0.7488 0.0987 Depolar (U) -- 0.6601 0.8563 0.1797 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 -0.04 0.00 0.02 0.02 0.00 -0.02 -0.02 0.00 0.02 3 6 0.04 0.00 0.03 0.02 0.00 0.02 0.02 0.00 0.02 4 6 0.00 0.00 -0.01 0.05 0.00 0.03 -0.05 0.00 -0.02 5 1 0.42 0.00 -0.27 -0.25 0.00 0.17 0.22 0.00 -0.14 6 6 0.00 0.00 -0.01 0.05 0.00 -0.03 0.05 0.00 -0.02 7 1 -0.43 0.00 -0.29 -0.26 0.00 -0.17 -0.22 0.00 -0.15 8 6 0.00 0.00 0.06 -0.01 0.00 0.00 0.00 0.00 -0.05 9 1 0.06 0.00 0.04 -0.56 0.00 -0.30 0.49 0.00 0.26 10 1 -0.04 0.00 0.03 -0.56 0.00 0.30 -0.49 0.00 0.26 11 1 0.00 0.00 -0.68 0.01 0.00 0.00 0.00 0.00 0.49 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 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 -- 306.63726 315.59721 622.23447 X -0.00527 0.99998 -0.00469 Y -0.00023 0.00469 0.99999 Z 0.99999 0.00527 0.00021 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28246 0.27444 0.13920 Rotational constants (GHZ): 5.88559 5.71850 2.90042 Zero-point vibrational energy 234387.4 (Joules/Mol) 56.01994 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 558.03 616.12 885.93 962.66 1059.00 (Kelvin) 1120.32 1322.51 1390.67 1422.74 1464.20 1498.91 1508.80 1550.25 1568.45 1718.66 1797.06 1881.02 2006.06 2114.30 2156.32 2321.47 2324.33 4601.81 4605.03 4619.47 4643.82 4662.65 Zero-point correction= 0.089273 (Hartree/Particle) Thermal correction to Energy= 0.093517 Thermal correction to Enthalpy= 0.094461 Thermal correction to Gibbs Free Energy= 0.061857 Sum of electronic and zero-point Energies= -248.150148 Sum of electronic and thermal Energies= -248.145904 Sum of electronic and thermal Enthalpies= -248.144960 Sum of electronic and thermal Free Energies= -248.177564 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 58.683 15.984 68.622 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.017 Rotational 0.889 2.981 25.602 Vibrational 56.905 10.022 4.004 Vibration 1 0.756 1.496 1.008 Vibration 2 0.790 1.409 0.864 Vibration 3 0.975 0.999 0.423 Q Log10(Q) Ln(Q) Total Bot 0.353160D-28 -28.452028 -65.513215 Total V=0 0.408156D+13 12.610826 29.037499 Vib (Bot) 0.145555D-40 -40.836974 -94.030608 Vib (Bot) 1 0.463597D+00 -0.333859 -0.768739 Vib (Bot) 2 0.407449D+00 -0.389927 -0.897840 Vib (Bot) 3 0.238563D+00 -0.622397 -1.433122 Vib (V=0) 0.168221D+01 0.225880 0.520107 Vib (V=0) 1 0.118185D+01 0.072563 0.167083 Vib (V=0) 2 0.114499D+01 0.058802 0.135398 Vib (V=0) 3 0.105400D+01 0.022839 0.052589 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276213D+08 7.441244 17.134097 Rotational 0.878420D+05 4.943702 11.383296 pyr 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 97 9 0 4 9 97441861 7 3 6 1 28 18118 54 90 4 7 9 5 07928979 9 6 9 6 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 pyr 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 97 9 0 4 9 97441861 7 3 6 1 28 18118 54 90 4 7 9 5 07928979 9 6 9 6 88 XXXXX XX XX X X X X XX XXX X X X X X X XXX X X X XX X XX X XX 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 0.000091012 0.000009484 0.000041726 2 6 0.000046099 -0.000006212 0.000055286 3 6 -0.000200126 -0.000016327 0.000228085 4 6 0.000061996 0.000006571 0.000000121 5 1 0.000029736 0.000000876 -0.000007929 6 6 -0.000002536 0.000006317 -0.000067899 7 1 0.000017471 0.000003535 -0.000011784 8 6 -0.000019453 -0.000007097 -0.000155404 9 1 0.000023813 0.000001087 -0.000051652 10 1 -0.000045189 0.000001409 -0.000060066 11 1 -0.000002823 0.000000357 0.000029515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228085 RMS 0.000067861 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.640736D+00 2 0.254878D-02 0.995014D-01 3 0.148220D-02 -0.537976D-04 0.371111D+00 4 -0.277251D+00 -0.950672D-03 -0.916025D-01 0.731043D+00 5 -0.951906D-03 -0.712727D-01 -0.412831D-03 0.269163D-02 0.162321D+00 6 -0.803760D-01 -0.355486D-03 -0.164374D+00 -0.650572D-01 -0.414558D-03 7 -0.278411D+00 -0.998677D-03 0.903098D-01 -0.900031D-01 -0.447621D-03 8 -0.993328D-03 -0.713213D-01 0.448156D-03 -0.449525D-03 0.566684D-02 9 0.790814D-01 0.397928D-03 -0.162699D+00 0.168991D-01 0.692912D-04 10 0.274575D-01 0.201184D-04 -0.377679D-01 -0.133694D+00 -0.268964D-03 11 0.322934D-04 0.248543D-01 -0.166049D-03 -0.279146D-03 -0.746328D-01 12 -0.915583D-01 -0.419728D-03 -0.301359D-01 0.335679D-01 0.207353D-03 13 -0.308063D-01 -0.128083D-03 0.894736D-02 -0.248873D+00 -0.100714D-02 14 -0.119714D-03 -0.399779D-02 0.385512D-04 -0.101021D-02 -0.420310D-01 15 -0.226668D-01 -0.109866D-03 0.111394D-01 0.137526D+00 0.673705D-03 16 0.262532D-01 0.000000D+00 0.382916D-01 -0.172367D-01 -0.235856D-04 17 -0.129665D-04 0.248463D-01 0.193545D-03 -0.249196D-04 -0.108620D-01 18 0.920707D-01 0.441219D-03 -0.289183D-01 -0.400631D-01 -0.179661D-03 19 -0.309297D-01 -0.122909D-03 -0.934128D-02 -0.166719D-02 -0.575418D-04 20 -0.131838D-03 -0.399114D-02 -0.470723D-04 -0.597423D-04 0.106424D-01 21 0.222851D-01 0.100150D-03 0.112565D-01 0.486223D-02 0.255828D-04 22 -0.800420D-01 -0.324109D-03 -0.386487D-03 0.396197D-01 0.122253D-03 23 -0.327221D-03 -0.109293D-01 -0.562470D-05 0.133114D-03 0.101736D-01 24 -0.385611D-03 -0.524523D-05 0.408316D-02 0.350545D-01 0.174644D-03 25 0.188436D-02 -0.300689D-04 0.448691D-03 0.217677D-02 0.000000D+00 26 -0.295099D-04 0.819259D-02 0.490705D-05 0.772622D-05 0.178887D-02 27 -0.307387D-03 0.138624D-05 -0.611719D-02 -0.314827D-01 -0.146444D-03 28 0.188584D-02 -0.292454D-04 -0.374807D-03 0.681869D-03 0.533850D-05 29 -0.301379D-04 0.819662D-02 0.154399D-05 0.524993D-05 -0.384464D-03 30 0.381710D-03 0.441664D-05 -0.611536D-02 -0.231974D-02 -0.107802D-04 31 -0.776682D-03 0.154670D-04 -0.667681D-05 -0.479643D-02 -0.633657D-04 32 0.155486D-04 -0.407898D-02 -0.132790D-05 -0.634968D-04 0.859033D-02 33 -0.708591D-05 0.000000D+00 0.769960D-03 0.261554D-02 0.136986D-04 6 7 8 9 10 6 0.676619D+00 7 -0.181894D-01 0.729353D+00 8 -0.966637D-04 0.263541D-02 0.162316D+00 9 0.534778D-01 0.658410D-01 0.193390D-03 0.678266D+00 10 -0.298673D-01 -0.178407D-01 -0.373162D-04 0.248006D-01 0.744316D+00 11 -0.942964D-04 -0.439302D-04 -0.108630D-01 0.126695D-03 0.282570D-02 12 -0.327652D+00 0.404198D-01 0.201128D-03 -0.554508D-01 0.382136D-01 13 0.134013D+00 -0.159730D-02 -0.566268D-04 -0.190583D-02 0.461727D-02 14 0.659440D-03 -0.565846D-04 0.106488D-01 -0.667222D-05 -0.157646D-04 15 -0.148684D+00 -0.487726D-02 -0.205574D-04 0.131258D-03 0.272814D-01 16 -0.244762D-01 -0.133579D+00 -0.280736D-03 0.316990D-01 -0.535457D-01 17 -0.106463D-03 -0.260912D-03 -0.746031D-01 0.194459D-03 -0.281618D-03 18 -0.560569D-01 -0.317727D-01 -0.101372D-03 -0.328107D+00 -0.163670D-01 19 0.189162D-02 -0.246371D+00 -0.920889D-03 -0.135009D+00 0.390168D-04 20 0.111877D-04 -0.916117D-03 -0.420177D-01 -0.601952D-03 0.287035D-05 21 0.192826D-03 -0.138526D+00 -0.620189D-03 -0.151283D+00 0.117387D-02 22 0.745546D-01 0.406123D-01 0.158143D-03 -0.739401D-01 -0.290575D+00 23 0.357014D-03 0.150813D-03 0.101767D-01 -0.340433D-03 -0.107082D-02 24 -0.271414D-01 -0.344452D-01 -0.153621D-03 -0.281617D-01 0.124224D+00 25 0.622812D-02 0.649932D-03 0.475685D-05 0.989642D-03 -0.282550D+00 26 0.313834D-04 0.454687D-05 -0.385308D-03 0.481360D-05 -0.111881D-02 27 -0.645305D-02 0.233643D-02 0.112576D-04 -0.111524D-02 -0.122011D+00 28 -0.972247D-03 0.193795D-02 0.179572D-05 -0.614852D-02 -0.241715D-02 29 -0.392464D-05 -0.508295D-05 0.179557D-02 -0.282426D-04 -0.493106D-04 30 -0.114778D-02 0.315756D-01 0.149398D-03 -0.623283D-02 -0.383705D-02 31 0.225066D-02 -0.475085D-02 -0.616854D-04 -0.230768D-02 0.419304D-02 32 0.123668D-04 -0.618443D-04 0.858678D-02 -0.927781D-05 -0.607645D-05 33 0.121929D-02 -0.267234D-02 -0.109273D-04 0.117334D-02 -0.584281D-02 11 12 13 14 15 11 0.141607D+00 12 0.740348D-04 0.678327D+00 13 -0.101326D-04 -0.631345D-02 0.275494D+00 14 0.700696D-02 -0.270845D-04 0.120413D-02 0.267748D-01 15 0.133105D-03 -0.995885D-02 -0.134796D+00 -0.665965D-03 0.152615D+00 16 -0.286207D-03 0.152588D-01 0.518958D-04 0.301670D-05 -0.117156D-02 17 0.717351D-02 0.591277D-04 0.314913D-05 -0.598225D-03 -0.554956D-05 18 -0.875763D-04 0.654991D-01 -0.326459D-03 -0.144749D-05 -0.307606D-03 19 0.289175D-05 0.328848D-03 -0.767759D-03 -0.587078D-05 -0.528831D-03 20 -0.597813D-03 0.171232D-05 -0.609776D-05 0.503743D-03 -0.247607D-05 21 0.547721D-05 -0.295043D-03 0.517552D-03 0.248742D-05 0.409845D-03 22 -0.106082D-02 0.669902D-01 0.117091D-02 -0.269310D-04 -0.154867D-02 23 -0.686146D-01 0.338262D-03 -0.271455D-04 0.698956D-02 -0.498604D-05 24 0.608263D-03 -0.184686D+00 -0.131728D-02 -0.385353D-05 -0.512139D-02 25 -0.111965D-02 -0.122529D+00 0.653451D-03 0.176245D-04 -0.632814D-03 26 -0.398347D-01 -0.560734D-03 0.172476D-04 -0.307734D-02 -0.367510D-05 27 -0.558204D-03 -0.124848D+00 0.980359D-03 0.387791D-05 0.338066D-03 28 -0.489054D-04 -0.358360D-02 -0.621410D-04 0.864333D-05 0.115996D-03 29 0.826582D-02 -0.148274D-04 0.872699D-05 -0.192948D-02 0.000000D+00 30 -0.162799D-04 -0.105182D-02 0.273533D-03 0.000000D+00 0.130535D-03 31 -0.121004D-04 0.292052D-01 0.118995D-03 0.166952D-05 0.129850D-02 32 0.563557D-02 0.140755D-03 0.197439D-05 -0.289950D-03 0.617510D-05 33 -0.251683D-04 -0.974767D-02 -0.730490D-04 0.000000D+00 -0.692611D-03 16 17 18 19 20 16 0.744853D+00 17 0.281553D-02 0.141594D+00 18 -0.375717D-01 -0.276569D-03 0.678014D+00 19 0.481447D-02 -0.108434D-04 0.645772D-02 0.273009D+00 20 -0.436301D-05 0.700543D-02 0.324834D-04 0.111447D-02 0.267614D-01 21 -0.271433D-01 -0.122477D-03 -0.101387D-01 0.135996D+00 0.603851D-03 22 -0.288779D+00 -0.101279D-02 -0.679516D-01 0.114402D-02 -0.274661D-04 23 -0.100351D-02 -0.686078D-01 -0.291901D-03 -0.272636D-04 0.699283D-02 24 -0.125175D+00 -0.562470D-03 -0.186466D+00 0.137596D-02 0.858183D-05 25 -0.248452D-02 -0.514936D-04 0.356940D-02 -0.585500D-04 0.887034D-05 26 -0.511363D-04 0.826902D-02 0.187169D-04 0.872211D-05 -0.192885D-02 27 0.382361D-02 0.196318D-04 -0.984901D-03 -0.274982D-03 -0.167187D-05 28 -0.284753D+00 -0.116269D-02 0.121028D+00 0.657362D-03 0.171897D-04 29 -0.116155D-02 -0.398513D-01 0.579126D-03 0.172921D-04 -0.308078D-02 30 0.120490D+00 0.575955D-03 -0.122570D+00 -0.977721D-03 -0.512100D-05 31 0.440597D-02 0.000000D+00 -0.290729D-01 0.130471D-03 0.222135D-05 32 -0.685756D-05 0.563409D-02 -0.133018D-03 0.193786D-05 -0.289499D-03 33 0.597461D-02 0.308090D-04 -0.996389D-02 0.807309D-04 0.000000D+00 21 22 23 24 25 21 0.155194D+00 22 0.160674D-02 0.666978D+00 23 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Internal Forces: Max 0.000200687 RMS 0.000053521 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 --- 0.01610 0.01835 0.02427 0.02850 0.03075 Eigenvalues --- 0.03165 0.03769 0.04046 0.10871 0.11476 Eigenvalues --- 0.12306 0.13069 0.13371 0.19846 0.21429 Eigenvalues --- 0.22477 0.28700 0.36057 0.36123 0.36491 Eigenvalues --- 0.36629 0.36719 0.40993 0.41790 0.47685 Eigenvalues --- 0.49872 0.525391000.000001000.000001000.00000 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= 32.36 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024267 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56621 -0.00001 0.00000 0.00007 0.00007 2.56628 R2 2.56660 -0.00013 0.00000 -0.00031 -0.00031 2.56629 R3 2.66203 0.00011 0.00000 0.00011 0.00011 2.66214 R4 2.05490 -0.00003 0.00000 -0.00008 -0.00008 2.05481 R5 2.66168 0.00020 0.00000 0.00044 0.00044 2.66212 R6 2.05478 0.00001 0.00000 0.00003 0.00003 2.05481 R7 2.66101 -0.00007 0.00000 -0.00004 -0.00004 2.66097 R8 2.05279 0.00000 0.00000 0.00002 0.00002 2.05281 R9 2.66103 -0.00004 0.00000 -0.00007 -0.00007 2.66096 R10 2.05283 -0.00001 0.00000 -0.00002 -0.00002 2.05281 R11 2.05440 -0.00003 0.00000 -0.00010 -0.00010 2.05429 A1 2.05552 -0.00010 0.00000 -0.00031 -0.00031 2.05521 A2 2.14875 0.00006 0.00000 0.00015 0.00015 2.14890 A3 2.02385 -0.00004 0.00000 -0.00009 -0.00009 2.02376 A4 2.11058 -0.00002 0.00000 -0.00006 -0.00006 2.11052 A5 2.14874 0.00004 0.00000 0.00015 0.00015 2.14889 A6 2.02354 0.00000 0.00000 0.00022 0.00022 2.02376 A7 2.11091 -0.00004 0.00000 -0.00037 -0.00037 2.11054 A8 2.07015 0.00005 0.00000 0.00022 0.00022 2.07037 A9 2.09636 0.00003 0.00000 0.00027 0.00027 2.09663 A10 2.11667 -0.00008 0.00000 -0.00050 -0.00050 2.11618 A11 2.07022 0.00004 0.00000 0.00017 0.00017 2.07040 A12 2.09621 0.00005 0.00000 0.00041 0.00041 2.09662 A13 2.11675 -0.00010 0.00000 -0.00058 -0.00058 2.11617 A14 2.07298 -0.00010 0.00000 -0.00039 -0.00039 2.07259 A15 2.10513 0.00005 0.00000 0.00017 0.00017 2.10530 A16 2.10507 0.00005 0.00000 0.00022 0.00022 2.10529 D1 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00001 D2 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D3 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00001 D4 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14158 D5 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00001 D6 3.14152 0.00000 0.00000 0.00004 0.00004 3.14156 D7 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D8 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D9 0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00002 D10 -3.14154 0.00000 0.00000 -0.00009 -0.00009 3.14156 D11 3.14154 0.00000 0.00000 0.00006 0.00006 -3.14159 D12 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00001 D13 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00001 D14 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D15 -3.14153 0.00000 0.00000 -0.00004 -0.00004 -3.14157 D16 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D17 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00001 D18 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D19 3.14155 0.00000 0.00000 0.00007 0.00007 -3.14157 D20 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.000688 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-2.115018D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.358 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3582 -DE/DX = -0.0001 ! ! R3 R(2,4) 1.4087 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.0874 -DE/DX = 0.0 ! ! R5 R(3,6) 1.4085 -DE/DX = 0.0002 ! ! R6 R(3,7) 1.0873 -DE/DX = 0.0 ! ! R7 R(4,8) 1.4081 -DE/DX = -0.0001 ! ! R8 R(4,9) 1.0863 -DE/DX = 0.0 ! ! R9 R(6,8) 1.4082 -DE/DX = 0.0 ! ! R10 R(6,10) 1.0863 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0871 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.7729 -DE/DX = -0.0001 ! ! A2 A(1,2,4) 123.1144 -DE/DX = 0.0001 ! ! A3 A(1,2,5) 115.9582 -DE/DX = 0.0 ! ! A4 A(4,2,5) 120.9274 -DE/DX = 0.0 ! ! A5 A(1,3,6) 123.1137 -DE/DX = 0.0 ! ! A6 A(1,3,7) 115.9402 -DE/DX = 0.0 ! ! A7 A(6,3,7) 120.9461 -DE/DX = 0.0 ! ! A8 A(2,4,8) 118.6109 -DE/DX = 0.0 ! ! A9 A(2,4,9) 120.1128 -DE/DX = 0.0 ! ! A10 A(8,4,9) 121.2763 -DE/DX = -0.0001 ! ! A11 A(3,6,8) 118.6151 -DE/DX = 0.0 ! ! A12 A(3,6,10) 120.104 -DE/DX = 0.0001 ! ! A13 A(8,6,10) 121.2809 -DE/DX = -0.0001 ! ! A14 A(4,8,6) 118.7731 -DE/DX = -0.0001 ! ! A15 A(4,8,11) 120.6151 -DE/DX = 0.0 ! ! A16 A(6,8,11) 120.6118 -DE/DX = 0.0001 ! ! D1 D(3,1,2,4) 0.0041 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 179.9998 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -0.0043 -DE/DX = 0.0 ! ! D4 D(2,1,3,7) 180.0028 -DE/DX = 0.0 ! ! D5 D(1,2,4,8) -0.0039 -DE/DX = 0.0 ! ! D6 D(1,2,4,9) 179.9961 -DE/DX = 0.0 ! ! D7 D(5,2,4,8) -179.9994 -DE/DX = 0.0 ! ! D8 D(5,2,4,9) 0.0005 -DE/DX = 0.0 ! ! D9 D(1,3,6,8) 0.0042 -DE/DX = 0.0 ! ! D10 D(1,3,6,10) 180.0032 -DE/DX = 0.0 ! ! D11 D(7,3,6,8) -180.0032 -DE/DX = 0.0 ! ! D12 D(7,3,6,10) -0.0043 -DE/DX = 0.0 ! ! D13 D(2,4,8,6) 0.0036 -DE/DX = 0.0 ! ! D14 D(2,4,8,11) -180.0002 -DE/DX = 0.0 ! ! D15 D(9,4,8,6) -179.9963 -DE/DX = 0.0 ! ! D16 D(9,4,8,11) -0.0001 -DE/DX = 0.0 ! ! D17 D(3,6,8,4) -0.0038 -DE/DX = 0.0 ! ! D18 D(3,6,8,11) -180.0 -DE/DX = 0.0 ! ! D19 D(10,6,8,4) -180.0027 -DE/DX = 0.0 ! ! D20 D(10,6,8,11) 0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 28 21:02:15 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l9999.exe) 1\1\GINC-A076\Freq\RB3LYP\LANL2DZ\C5H5N1\VASILIY.ZNAMENSKIY\28-Jul-200 8\0\\#P Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/LANL2DZ Freq \\pyr\\0,1\N,-0.0078546323,-0.0006094139,-2.2880706157\C,-1.1672419527 ,-0.0058706211,-2.9951093911\C,1.1581395912,0.0050303196,-2.9845564098 \C,-1.2099725214,-0.0058069793,-4.4031493243\H,-2.0826453792,-0.010310 9126,-2.4081984873\C,1.2137478357,0.0055509471,-4.3919596106\H,2.06788 82326,0.0091011426,-2.3890272134\C,0.0051909952,0.0000613259,-5.114638 678\H,-2.1657437356,-0.0102210353,-4.9193904889\H,2.1743034085,0.01013 29379,-4.8992933609\H,0.0102371579,0.0002872891,-6.20176742\\Version=A 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THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 21 minutes 33.2 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Mon Jul 28 21:02:29 2008.